Version2.5 2022-03-25T09:27:40Z 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)C=CC(C)=C RHF 6-31G(d) (6D,7F) CC1CC(CC1=C)C=CC(C)=C C1[X(C12H18)] 84 C1 216 CC1CC(CC1=C)C=CC(C)=C CC(=C)C=CC1CC(=C)C(C1)C CC1CC(CC1=C)C=CC(C)=C InChIKey=SBEWQLPVXUFRFX-UHFFFAOYSA-N InChI=1S/C12H18/c1-9(2)5-6-12-7-10(3)11(4)8-12/h5-6,11-12H,1,3,7-8H2,2,4H3 InChI=1/C12H18/c1-9(2)5-6-12-7-10(3)11(4)8-12/h5-6,11-12H,1,3,7-8H2,2,4H3 CC1CC(CC1=C)C=CC(C)=C C01[X(C12H18)] 84 C1 216 CC1CC(CC1=C)C=CC(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- 4.646119163159D+02 -2.413343990030D+03 666.0020481644 -464.8497589 1-A 3359.7527 45 171 216 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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 788.20524 4976.60989 5223.18917 0.99996 0.00745 -0.00497 -0.00765 0.99911 -0.04137 0.00466 0.04140 0.99913 1 0.10989 0.01740 0.01658 2.28968 0.36264 0.34552 54.03 86.12 107.63 114.31 244.44 259.83 335.01 355.87 401.65 417.61 480.46 500.89 598.40 653.33 711.82 777.22 810.68 837.97 959.18 1005.92 1118.15 1132.60 1199.17 1284.28 1339.17 1378.48 1398.24 1420.06 1476.84 1497.68 1510.02 1537.27 1557.50 1577.40 1611.88 1632.08 1673.60 1691.33 1701.18 1729.89 1780.26 1861.63 1917.14 1967.19 2004.21 2021.82 2057.32 2080.41 2097.43 2102.99 2125.04 2140.21 2205.08 2245.35 2247.18 2285.58 2293.78 2337.31 2342.53 2358.74 2362.53 2370.80 2374.04 2651.03 2715.88 2735.99 4579.51 4595.41 4605.10 4607.14 4617.31 4633.28 4680.37 4685.43 4693.49 4694.56 4711.95 4730.55 4776.79 4784.76 4790.92 4797.94 4879.76 4904.02 0.287592 0.299941 0.300886 0.248167 -464.562167 -464.549817 -464.548873 -464.601592 1.768204D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1=C)C=CC(C)=C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 52.355377 19.514694 15.422163 25.070103 5 6 5 |36.858105| |12.416669|36.858105| |7.449752|12.352364|36.858105| |5.795423|7.788135|12.366056|36.858105| |5.374901|7.677600|7.949853|12.374871|36.858105| |7.489219|12.460248|7.890168|7.875535|12.551672|36.858105| |5.977165|7.519377|5.153760|5.174935|7.553026|14.447948|36.858105| |4.046382|4.998518|7.464478|12.688952|7.461309|5.054228|3.816130|36.858105| |3.450830|3.900411|5.269310|7.600098|5.259319|3.913781|3.145944|14.380333|36.858105| |2.739927|3.049107|3.896642|4.884265|3.890667|3.062033|2.576344|7.619060|12.899867|36.858105| |2.494617|2.850578|3.602551|4.236065|3.599186|2.873470|2.447970|6.355055|7.414492|12.625925|36.858105| |2.440871|2.615662|3.198560|3.864818|3.193474|2.619198|2.261973|5.195379|7.853661|14.366337|7.698037|36.858105| |17.536792|8.781477|6.719120|4.942463|4.340741|5.466909|4.549723|3.716380|3.243968|2.631671|2.408670|2.365439|0.500000| |17.566177|8.765596|5.443388|4.592459|4.675096|6.788999|6.397244|3.388374|2.945376|2.405730|2.218034|2.171571|0.301265|0.500000| |17.546371|8.737485|6.806166|6.220757|5.486799|6.784911|5.440089|4.282333|3.770747|2.925999|2.582712|2.633988|0.301140|0.302236|0.500000| |8.920076|17.544436|8.761566|5.701200|5.872156|8.831523|6.712533|4.179337|3.332806|2.722280|2.624107|2.351982|0.214590|0.212862|0.173394|0.500000| |5.541627|8.781687|17.511517|8.833449|6.902522|6.598521|4.649649|7.074205|4.903660|3.850442|3.788223|3.106083|0.146071|0.123566|0.137860|0.225126|0.500000| |7.158863|8.637234|17.562312|8.667620|5.653999|5.682466|4.148133|6.462433|5.114237|3.857962|3.491480|3.242475|0.207247|0.142386|0.187895|0.192645|0.302565|0.500000| |6.150821|6.851998|8.853229|17.525958|8.864541|6.799457|4.833019|8.994294|7.301163|4.662343|3.815978|3.903467|0.143884|0.133820|0.209292|0.138548|0.174277|0.215940|0.500000| |4.370286|6.241851|6.785921|8.816775|17.490297|8.886391|6.403787|7.130524|4.938603|3.876486|3.813225|3.123795|0.103285|0.108638|0.119048|0.149420|0.193135|0.137664|0.174585|0.500000| |4.587749|5.672791|5.670505|8.646626|17.573545|8.726784|6.820790|6.358380|5.036866|3.802772|3.441405|3.204537|0.104062|0.115829|0.137054|0.126435|0.138840|0.124985|0.217870|0.302565|0.500000| |4.569632|5.419273|4.240508|4.564404|6.843457|9.089357|17.694752|3.570342|3.006431|2.504578|2.391107|2.213475|0.101680|0.134193|0.122440|0.137061|0.109305|0.097248|0.119687|0.170544|0.196192|0.500000| |6.041099|6.814759|4.526927|4.245395|5.435572|9.083648|17.691789|3.247395|2.744407|2.292251|2.188759|2.040782|0.130454|0.201832|0.144258|0.187724|0.114866|0.106090|0.112885|0.134233|0.137748|0.289252|0.500000| |3.614539|4.608952|6.645670|8.694970|6.652781|4.691169|3.635086|17.655746|9.140878|6.931883|7.178343|4.697779|0.093516|0.086051|0.101845|0.113222|0.205457|0.156671|0.172938|0.207250|0.154153|0.095294|0.086587|0.500000| |3.576293|3.823615|4.925201|7.016680|4.913694|3.815074|3.106713|9.199636|17.661465|8.792555|5.417984|7.332497|0.093174|0.084637|0.113177|0.089321|0.120434|0.137703|0.224166|0.121104|0.136177|0.082379|0.075846|0.174430|0.500000| |2.593424|3.002943|3.899877|4.324542|3.594475|2.936061|2.476404|6.381876|6.656946|8.849296|17.539185|5.970925|0.070491|0.063565|0.073369|0.077808|0.118166|0.106318|0.105486|0.106773|0.092100|0.066163|0.061978|0.215399|0.137269|0.500000| |2.193036|2.455461|3.002044|3.424883|2.999260|2.471843|2.153273|4.691041|5.474557|8.867359|17.591319|7.354351|0.059270|0.054832|0.063007|0.063559|0.087197|0.081971|0.088164|0.087697|0.080930|0.058805|0.054115|0.141908|0.122824|0.301270|0.500000| |2.492688|2.902989|3.594249|4.323194|3.894246|3.027894|2.594242|6.381933|6.656075|8.848965|17.539165|5.971101|0.065838|0.062126|0.071269|0.074414|0.106258|0.093211|0.105505|0.119167|0.104481|0.071375|0.063691|0.215478|0.137247|0.302325|0.301282|0.500000| |2.153856|2.301782|2.757046|3.214258|2.753265|2.306080|2.025325|4.151863|5.564400|9.059440|7.034739|17.716064|0.058364|0.053876|0.063789|0.058457|0.075664|0.077594|0.089114|0.076062|0.076751|0.055352|0.051206|0.109877|0.144070|0.152785|0.223581|0.152798|0.500000| |2.498667|2.607960|3.136434|3.807688|3.131002|2.604844|2.259785|4.793504|7.189563|9.066755|5.493072|17.704534|0.067233|0.061764|0.076331|0.064517|0.082289|0.089460|0.112165|0.082714|0.088568|0.061351|0.056828|0.115181|0.224216|0.128621|0.144360|0.128623|0.289388|0.500000| 464.611942 -2413.344129 886.669789 -68.789458 -1130.851856 666.002096 -464.849759 2.000512 400FFFFFFFFFFFF8 417B511B3FFFFFFE 41136CE02D82D82C 4080280000000000 BFF0000000000000 40BA480000000000