Version2.5 2022-03-25T08:58:51Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 26-Jan-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(CC1=C)=CC=C(C)C RHF 6-31G(d) (6D,7F) CC1CC(CC1=C)=CC=C(C)C C1[X(C12H18)] 84 C1 216 CC1CC(CC1=C)=CC=C(C)C CC(=CC=C1CC(=C)C(C1)C)C CC1CC(CC1=C)=CC=C(C)C InChIKey=GNMWATGDBSINPC-UHFFFAOYSA-N InChI=1S/C12H18/c1-9(2)5-6-12-7-10(3)11(4)8-12/h5-6,11H,3,7-8H2,1-2,4H3 InChI=1/C12H18/c1-9(2)5-6-12-7-10(3)11(4)8-12/h5-6,11H,3,7-8H2,1-2,4H3 CC1CC(CC1=C)=CC=C(C)C C01[X(C12H18)] 84 C1 216 CC1CC(CC1=C)=CC=C(C)C CC(CC[C@@H]1C[C@H]([C@H](C1)C)C)C CC(C)CC[C@H]1C[C@H](C)[C@H](C)C1 InChIKey=AGHIJPILGLUHOB-ZSBIGDGJSA-N InChI=1S/C12H24/c1-9(2)5-6-12-7-10(3)11(4)8-12/h9-12H,5-8H2,1-4H3/t10-,11+,12- InChI=1/C12H24/c1-9(2)5-6-12-7-10(3)11(4)8-12/h9-12H,5-8H2,1-4H3/t10-,11+,12- 4.646013499861D+02 -2.405364769804D+03 661.9751450552 -464.854552 1-A 3473.1935 45 171 216 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0.7408 0.6531 0.4323 0.4450 0.6197 0.4006 0.5306 0.5053 0.7500 0.4985 0.4875 0.7449 0.7419 0.5725 0.5823 0.0640 0.7464 0.3064 0.3018 0.2615 0.1642 0.0916 0.0548 0.0034 0.7500 0.7500 0.5006 0.3188 0.7311 0.6662 0.7319 0.7405 0.1100 0.2400 0.2288 0.7043 0.8564 0.8332 0.8551 0.8094 0.8424 0.7970 0.8097 0.4860 0.7741 0.5518 0.6446 0.8298 0.7808 0.7433 0.4884 0.3893 0.8520 0.8364 0.8087 0.8223 0.5053 0.6526 0.2786 0.3933 0.2393 0.7786 0.7189 0.8354 0.8571 0.8560 0.6895 0.7887 0.8036 0.8537 0.8269 0.5793 0.6643 0.8567 0.5714 0.5216 0.5417 0.6193 0.7252 0.6008 0.6878 0.8240 0.7568 0.6716 0.8511 0.7901 0.6036 0.6159 0.7652 0.5721 0.6933 0.6713 0.8571 0.6653 0.6555 0.8538 0.8519 0.7282 0.7360 0.1203 0.8548 0.4691 0.4637 0.4146 0.2820 0.1678 0.1039 0.0068 0.8571 0.8571 0.6672 0.4834 0.8447 0.7997 0.8452 0.8509 0.1983 0.3871 0.3724 0.8265 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 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 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 755.17364 4913.78370 5561.84117 0.99999 -0.00466 0.00099 0.00466 0.99999 -0.00039 -0.00099 0.00040 1.00000 1 0.11469 0.01763 0.01557 2.38984 0.36728 0.32449 46.88 85.35 122.56 134.33 177.44 216.56 302.60 356.94 372.96 398.57 445.74 525.34 545.43 617.62 666.42 712.23 745.69 806.23 826.39 912.54 987.71 1132.01 1186.05 1271.40 1312.53 1355.88 1405.34 1421.51 1464.72 1491.30 1497.93 1509.94 1526.60 1610.64 1631.99 1648.42 1719.09 1746.46 1772.55 1785.70 1815.78 1871.40 1889.68 1927.60 1969.20 2026.34 2043.76 2101.46 2123.22 2187.19 2217.11 2249.12 2256.13 2268.07 2287.67 2322.60 2327.60 2344.09 2350.92 2355.76 2359.16 2363.40 2374.84 2670.06 2723.45 2760.96 4543.98 4570.77 4580.69 4594.97 4599.72 4608.92 4641.01 4652.05 4659.03 4679.81 4695.24 4706.36 4717.56 4762.92 4789.71 4806.24 4833.82 4897.15 0.286631 0.299427 0.300371 0.246705 -464.567921 -464.555125 -464.554181 -464.607846 1.799933D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1=C)=CC=C(C)C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 53.626004 22.223142 10.177284 22.975815 5 6 5 |36.858105| |12.503586|36.858105| |7.397254|12.380681|36.858105| |5.014470|7.894356|12.574427|36.858105| |4.966093|7.766505|7.749204|12.515587|36.858105| |7.367837|12.543206|8.011506|7.915574|12.538280|36.858105| |6.284274|7.494425|5.312019|5.210246|7.559268|14.451780|36.858105| |3.801072|5.210653|7.559036|14.366141|7.468886|5.148396|3.871132|36.858105| |3.040893|3.947457|4.891943|7.696442|6.188770|4.218183|3.406717|12.985038|36.858105| |2.543172|3.137033|3.785738|5.126524|4.322482|3.260222|2.752945|7.583418|14.317703|36.858105| |2.378796|2.844014|3.490582|4.303685|3.489798|2.816015|2.398793|6.143555|7.549686|12.627702|36.858105| |2.185124|2.625580|2.995455|3.856953|3.596778|2.800156|2.461093|4.913027|7.713482|12.623652|7.529174|36.858105| |17.544037|8.825784|6.758768|4.506832|4.160260|5.431904|4.650773|3.601932|2.866703|2.447504|2.348199|2.092826|0.500000| |17.558228|8.776104|5.419834|4.171318|4.411369|6.575517|6.406644|3.271884|2.729876|2.312251|2.151986|2.029395|0.302280|0.500000| |17.548509|8.801018|6.669969|4.692960|4.683980|6.705660|6.205057|3.614760|2.925320|2.461554|2.306332|2.126607|0.301035|0.301219|0.500000| |8.908272|17.462399|8.919906|6.912761|6.774550|9.001208|6.125256|4.973309|3.873801|3.119324|2.837391|2.624535|0.212702|0.213915|0.173500|0.500000| |6.371988|8.646472|17.564896|8.741473|5.655013|5.700961|4.177723|6.923730|4.537484|3.689372|3.582848|2.892696|0.186971|0.134297|0.154914|0.218299|0.500000| |7.038779|8.836280|17.477477|8.876325|6.418418|6.847533|5.055145|6.278355|4.357650|3.486290|3.268472|2.805769|0.178264|0.141623|0.206718|0.174956|0.301764|0.500000| |4.251922|6.270082|5.919624|8.811381|17.515893|8.837611|6.358537|6.629441|6.237224|4.419325|3.476955|3.794146|0.102031|0.110118|0.108276|0.175080|0.133838|0.135007|0.500000| |4.191194|5.733390|5.963436|8.730741|17.549349|8.789455|6.913486|6.461465|6.024177|4.302410|3.406694|3.705082|0.098721|0.105271|0.116257|0.137839|0.127010|0.155478|0.302932|0.500000| |4.650247|5.420287|4.355913|4.606828|6.871034|9.106700|17.693342|3.605956|3.341352|2.723059|2.336331|2.495879|0.102498|0.131593|0.130952|0.131198|0.098067|0.117368|0.170069|0.199921|0.500000| |6.900239|6.740914|4.670313|4.263503|5.435367|9.073441|17.719942|3.297325|2.899832|2.411469|2.152711|2.170623|0.138275|0.220328|0.192424|0.156842|0.106677|0.126547|0.133253|0.139211|0.289534|0.500000| |3.620433|4.687761|7.038672|9.253530|5.450533|4.292794|3.340626|17.705904|8.716598|6.846428|6.796184|4.451580|0.099285|0.085839|0.095864|0.125615|0.207798|0.169143|0.136886|0.134469|0.085709|0.081877|0.500000| |3.015985|3.929898|4.537236|7.096565|7.050134|4.515992|3.714625|8.823611|17.685811|9.258993|5.488804|7.290393|0.077250|0.076569|0.080792|0.106922|0.112418|0.113005|0.211983|0.203420|0.104447|0.085840|0.170779|0.500000| |2.181817|2.549645|3.093762|3.699350|3.094446|2.547235|2.213637|4.948336|5.903633|8.886219|17.514757|6.853847|0.059801|0.055018|0.059619|0.069674|0.087305|0.083050|0.084432|0.086228|0.060408|0.055549|0.149834|0.129388|0.500000| |2.202324|2.604165|3.094100|3.699358|3.099833|2.560191|2.204879|4.948301|5.903215|8.886626|17.514567|6.853224|0.060828|0.056006|0.058772|0.073656|0.089501|0.079624|0.088005|0.083030|0.059672|0.055468|0.149777|0.129350|0.303088|0.500000| |2.594211|3.105751|3.970450|4.750652|3.621708|2.971343|2.491345|6.978552|7.025261|8.743269|17.630725|5.468779|0.072069|0.064221|0.069672|0.085722|0.117207|0.102979|0.097727|0.095940|0.066237|0.062428|0.252727|0.140127|0.301963|0.301956|0.500000| |2.218633|2.680670|2.979015|3.888227|3.859012|2.953747|2.625819|4.689330|7.333873|8.812027|5.484414|17.581356|0.058243|0.057726|0.060021|0.074312|0.078145|0.077375|0.116009|0.113173|0.075343|0.063638|0.112675|0.232524|0.140202|0.140201|0.122506|0.500000| |2.041749|2.428468|2.724391|3.395022|3.174686|2.547152|2.253789|4.215354|5.972677|8.852476|6.823579|17.509174|0.054806|0.053096|0.054740|0.068622|0.074461|0.070299|0.094663|0.088582|0.063148|0.055865|0.109723|0.156662|0.169005|0.203567|0.139582|0.301019|0.500000| |2.025530|2.384275|2.724407|3.395396|3.169282|2.534647|2.263366|4.215835|5.973904|8.852166|6.822877|17.509236|0.054055|0.052255|0.055427|0.065372|0.073188|0.072630|0.090267|0.092511|0.064029|0.055952|0.109754|0.156755|0.203564|0.168957|0.139580|0.301024|0.303003|0.500000| 464.601332 -2405.364682 882.724851 -68.791247 -1126.829746 661.975193 -464.854554 2.000545 400FFFFFFFFFFFE1 4178E1866FFFFFFD 4111B170AAAAAAA9 4077000000000000 BBC79CA100000000 40BA480000000000