Version2.5 2022-04-06T14:33:09Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 12-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCCC12C(C)C(C=C1C)C2C RHF 6-31G(d) (6D,7F) CCCC12C(C)C(C=C1C)C2C C1[X(C12H20)] 90 C1 220 CCCC12C(C)C(C=C1C)C2C CCCC12C(=CC(C1C)C2C)C CCCC12C(C)C(C=C1C)C2C InChIKey=LQSAAXMTBMOASE-UHFFFAOYSA-N InChI=1S/C12H20/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h7,9-11H,5-6H2,1-4H3 InChI=1/C12H20/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h7,9-11H,5-6H2,1-4H3 CCCC12C(C)C(C=C1C)C2C C01[X(C12H20)] 90 C1 220 CCCC12C(C)C(C=C1C)C2C CCC[C@]12[C@@H](C)C[C@H]([C@@H]1C)[C@H]2C CCCC12[C@@H](C)CC([C@@H]1C)[C@H]2C InChIKey=ZJGYRTBYRHVHIY-HGCLJGPKSA-N InChI=1S/C12H22/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+,12-/m0/s1 InChI=1/C12H22/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+,12-/m0/s1 4.658338681528D+02 -2.591848981501D+03 753.8382510018 -465.9912891 1-A 2262.0290 46 174 220 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0.0542 0.0528 0.0962 0.0449 0.1322 0.2063 0.2485 0.3068 0.3816 0.6586 0.5158 0.8810 0.7862 0.9626 0.5036 1.2242 0.6969 0.7721 0.7763 1.2285 1.4665 1.0021 0.8715 1.2433 1.0336 1.1831 1.8722 0.9286 1.1194 1.2638 1.5877 1.4093 1.9370 1.6327 2.8841 2.2273 1.7078 2.6098 1.5158 2.6726 2.0455 1.4791 1.8653 1.3575 2.4034 1.8251 1.8131 2.0331 1.9121 1.8420 1.9967 2.1923 1.6260 1.6889 1.6745 1.6564 1.6801 1.6884 1.6603 1.6757 1.6857 1.7585 14.8967 6.2875 6.2298 6.3326 6.2751 6.2563 6.6062 6.3943 6.5283 6.6451 6.7890 6.7993 6.8230 6.8250 6.9035 6.9198 6.9422 6.9004 7.0076 7.0145 7.4643 0.0023 0.0230 0.0109 1.1314 0.0176 0.0050 0.0867 0.0015 0.0159 0.0805 0.0020 0.1275 0.0734 0.2206 3.3187 1.3719 0.1513 5.1083 1.8117 0.0244 0.0465 0.5863 1.2168 0.0009 3.6014 22.8519 1.3901 1.5333 4.0490 0.6803 0.7824 1.9195 3.0954 0.1204 0.0867 0.2077 0.7275 0.0951 2.0378 5.5517 1.3160 0.2239 0.4133 0.0718 1.7387 0.0691 3.0659 8.2246 1.1796 5.5078 0.0236 5.3250 7.0530 0.7376 2.1104 11.6978 1.4545 0.5882 0.4754 6.8745 2.9140 2.6100 0.4097 1.5830 5.2936 5.0248 0.0139 2.7589 1.3051 2.3209 14.9323 38.5464 53.2978 25.0765 56.0317 35.1589 7.2476 6.5002 83.1087 5.3750 37.9091 80.5646 0.1739 63.2087 99.8465 35.4062 74.4854 1.3150 76.4940 16.1779 0.0512 0.0713 0.2104 0.9495 0.3599 0.1391 0.1156 0.2975 0.6627 0.1598 0.0023 1.0887 1.9667 1.4076 1.4548 3.8485 7.5597 5.4632 7.1822 3.6271 7.6699 0.5631 5.4568 3.7546 5.9743 1.4424 10.3313 4.1957 7.5379 2.8267 3.5910 6.5620 1.8875 11.7382 2.1482 10.4182 0.3303 1.9308 7.9413 3.4369 1.2820 1.1829 4.4528 6.8555 2.7327 6.1645 4.8105 1.1160 1.6406 1.0408 20.9542 2.8303 0.2059 4.7792 0.9624 0.4965 7.0611 3.2382 0.7279 17.5945 10.9182 30.7308 21.6557 7.5025 11.5424 19.6695 13.2628 13.9658 1.1300 18.2515 15.1102 95.6835 22.8026 64.5880 284.5616 35.7229 34.8295 7.9526 173.5945 91.7412 29.3792 33.9471 133.1038 95.8167 27.2095 85.9430 149.0925 20.4855 42.9103 125.3989 0.7500 0.7500 0.7330 0.7500 0.7500 0.7500 0.1557 0.1772 0.7493 0.7476 0.7499 0.1869 0.1711 0.7500 0.7500 0.3378 0.3208 0.7500 0.0694 0.7500 0.0667 0.7500 0.2007 0.7498 0.7500 0.7500 0.3209 0.1465 0.4468 0.7500 0.7464 0.6624 0.7500 0.5197 0.7500 0.5983 0.7500 0.7500 0.5747 0.3292 0.7500 0.4108 0.7092 0.7500 0.2452 0.7500 0.1653 0.7496 0.7500 0.5673 0.7500 0.6803 0.7500 0.7400 0.6348 0.7500 0.5909 0.4593 0.5686 0.7500 0.6470 0.7478 0.7500 0.7385 0.5688 0.7500 0.7500 0.7169 0.5684 0.1453 0.2494 0.0333 0.7498 0.2604 0.0050 0.7500 0.2333 0.7497 0.2230 0.7500 0.7500 0.6422 0.7500 0.6208 0.7500 0.6694 0.2433 0.7500 0.7494 0.3040 0.8571 0.8571 0.8459 0.8571 0.8571 0.8571 0.2695 0.3010 0.8567 0.8556 0.8571 0.3149 0.2922 0.8571 0.8571 0.5051 0.4858 0.8571 0.1298 0.8571 0.1250 0.8571 0.3343 0.8570 0.8571 0.8571 0.4859 0.2556 0.6176 0.8571 0.8548 0.7969 0.8571 0.6840 0.8571 0.7486 0.8571 0.8571 0.7299 0.4953 0.8571 0.5824 0.8299 0.8571 0.3938 0.8571 0.2836 0.8569 0.8571 0.7239 0.8571 0.8097 0.8571 0.8506 0.7766 0.8571 0.7428 0.6295 0.7250 0.8571 0.7857 0.8557 0.8571 0.8496 0.7251 0.8571 0.8571 0.8351 0.7248 0.2537 0.3993 0.0644 0.8570 0.4133 0.0099 0.8571 0.3784 0.8569 0.3647 0.8571 0.8571 0.7822 0.8571 0.7660 0.8571 0.8020 0.3914 0.8571 0.8567 0.4663 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1542.28343 2602.33954 2744.16582 1.00000 0.00000 -0.00240 -0.00000 1.00000 -0.00000 0.00240 0.00000 1.00000 1 0.05616 0.03328 0.03156 1.17017 0.69351 0.65766 94.63 114.79 185.34 197.74 288.58 296.43 299.26 315.14 315.61 345.16 378.91 404.43 494.32 541.13 644.61 662.89 796.57 889.91 905.09 1000.02 1071.17 1117.09 1185.77 1187.16 1264.18 1323.80 1345.72 1397.64 1423.01 1437.76 1461.22 1583.89 1590.10 1605.95 1634.54 1673.28 1678.43 1719.52 1724.08 1760.87 1807.78 1832.34 1871.61 1881.22 1925.72 1938.82 1988.07 2002.48 2010.48 2089.28 2098.78 2120.62 2190.86 2229.62 2233.90 2246.58 2251.14 2256.86 2291.55 2337.45 2342.88 2355.40 2357.50 2358.01 2363.29 2365.82 2369.69 2372.54 2381.58 2671.96 4567.18 4590.99 4591.36 4596.03 4599.30 4602.77 4606.38 4614.59 4646.32 4649.73 4657.15 4664.62 4664.80 4691.47 4692.34 4705.72 4715.41 4735.60 4738.62 4885.61 0.312114 0.324799 0.325744 0.273909 -465.679175 -465.666490 -465.665546 -465.717380 1.738521D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CCCC12C(C)C(C=C1C)C2C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 34.442149 24.143929 22.199758 26.429086 6 6 6 |36.858105| |12.461295|36.858105| |7.491986|12.444766|36.858105| |4.851596|7.386718|12.523985|36.858105| |4.033578|5.805327|6.993482|12.132517|36.858105| |3.522262|4.563581|5.358321|7.038929|12.531196|36.858105| |3.318465|4.481611|5.390339|9.344868|12.213060|7.062197|36.858105| |3.088637|3.944385|5.186874|8.446867|7.996550|6.315989|12.463052|36.858105| |3.683221|4.763744|7.244877|12.292157|7.964323|6.301529|8.487146|14.418995|36.858105| |3.454463|4.074746|6.050918|7.009240|5.107628|4.727679|5.105021|7.444869|12.732884|36.858105| |4.033642|5.805668|6.993594|12.132490|8.998615|5.303433|12.212818|7.996430|7.964315|5.107716|36.858105| |3.522388|4.564010|5.358462|7.038894|5.303408|3.807619|7.061987|6.315738|6.301442|4.727807|12.531137|36.858105| |17.534588|8.770305|6.790620|4.498034|3.592001|3.123289|3.113397|2.977575|3.577501|3.471179|3.855482|3.572995|0.500000| |17.534591|8.770286|6.790631|4.498112|3.855579|3.573012|3.113461|2.977594|3.577491|3.471082|3.592097|3.123365|0.301723|0.500000| |17.547121|8.771017|5.461018|4.018550|3.561646|3.149833|2.982439|2.723277|3.124899|2.908138|3.561734|3.150000|0.301686|0.301686|0.500000| |8.873304|17.529284|8.836266|6.753614|5.392015|4.052819|4.550644|3.849986|4.445626|3.723983|6.423479|5.207830|0.210893|0.173067|0.213064|0.500000| |8.873267|17.529270|8.836241|6.753875|6.423312|5.207109|4.550856|3.850027|4.445598|3.723851|5.392739|4.053357|0.173067|0.210890|0.213064|0.304007|0.500000| |6.928579|8.882256|17.490968|8.909876|6.246547|5.597643|4.663958|4.761630|6.667720|6.277173|5.287431|4.230277|0.170369|0.205999|0.141188|0.173791|0.211743|0.500000| |6.928223|8.882197|17.491009|8.909974|5.287413|4.230301|4.663978|4.761772|6.668137|6.277875|6.246472|5.597669|0.205987|0.170359|0.141184|0.211752|0.173790|0.304403|0.500000| |4.259161|6.319871|6.351775|8.676343|17.534821|8.945782|8.721432|5.679160|5.656530|4.057942|8.010716|4.900697|0.102317|0.110247|0.108042|0.169208|0.214280|0.153614|0.134227|0.500000| |3.201320|3.977650|4.933702|6.426935|8.741899|17.600256|6.454936|7.040636|7.027636|5.504685|4.810295|3.665199|0.081079|0.091376|0.078844|0.098694|0.119053|0.148261|0.113551|0.173355|0.500000| |3.050923|3.828733|4.199263|5.292011|8.847613|17.526990|6.232602|5.303774|4.875576|3.816483|4.563021|3.398711|0.075583|0.085376|0.078158|0.097959|0.122500|0.118939|0.096133|0.215559|0.301585|0.500000| |3.892640|4.923906|5.537515|6.220944|8.836760|17.521460|5.304322|4.881958|5.290292|4.342251|4.558328|3.395549|0.093117|0.113663|0.096387|0.115477|0.163628|0.172875|0.118636|0.214791|0.301245|0.302288|0.500000| |2.873366|3.728120|4.179329|6.155386|8.199186|5.875071|17.592673|8.434588|5.860610|4.050222|8.199138|5.874959|0.075067|0.075068|0.073683|0.107243|0.107248|0.103331|0.103331|0.198729|0.149277|0.163055|0.125629|0.500000| |2.640310|3.229594|4.055304|5.736779|5.721628|5.143989|8.148591|17.740233|8.791157|6.376814|5.721557|5.143781|0.071408|0.071408|0.065648|0.088080|0.088081|0.106923|0.106926|0.123213|0.166078|0.128574|0.113686|0.196186|0.500000| |2.886774|3.324239|4.523070|5.294622|4.326701|4.176631|4.579657|6.963108|8.920625|17.566255|4.326517|4.176201|0.080722|0.080722|0.069322|0.086358|0.086358|0.129530|0.129534|0.097331|0.138968|0.097819|0.104886|0.105963|0.192316|0.500000| |3.606041|4.126860|6.079987|6.274548|4.886098|4.913736|4.441743|5.842765|8.870227|17.523332|4.382153|3.907490|0.099052|0.104834|0.083550|0.100528|0.106538|0.199992|0.167042|0.109643|0.161917|0.108202|0.132399|0.100130|0.141765|0.301168|0.500000| |3.605463|4.126303|6.078553|6.273848|4.381841|3.907125|4.441890|5.843328|8.870251|17.523228|4.886246|4.914340|0.104820|0.099029|0.083540|0.106535|0.100513|0.166973|0.199962|0.101860|0.119207|0.090122|0.102686|0.100135|0.141785|0.301169|0.302850|0.500000| |4.259216|6.320246|6.351776|8.676126|8.010449|4.900598|8.721150|5.679051|5.656458|4.057958|17.534576|8.946050|0.110242|0.102321|0.108045|0.214274|0.169241|0.134228|0.153607|0.250329|0.117631|0.122039|0.121820|0.198726|0.123212|0.097328|0.101867|0.109642|0.500000| |3.201307|3.977790|4.933544|6.426548|4.810156|3.665129|6.454744|7.040163|7.027116|5.504603|8.741639|17.600174|0.091374|0.081077|0.078845|0.119063|0.098700|0.113543|0.148256|0.117630|0.102444|0.090360|0.090271|0.149277|0.166069|0.138942|0.119212|0.161944|0.173355|0.500000| |3.892944|4.924701|5.537994|6.221225|4.558413|3.395617|5.304288|4.881963|5.290492|4.342585|8.836888|17.521442|0.113666|0.093122|0.096396|0.163669|0.115498|0.118641|0.172885|0.121824|0.090275|0.084032|0.087397|0.125627|0.113685|0.104879|0.102704|0.132418|0.214794|0.301245|0.500000| 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