Version2.5 2022-04-06T21:56:01Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 13-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC=CC12CC(C=C1)C=CC2C RHF 6-31G(d) (6D,7F) CC=CC12CC(C=C1)C=CC2C C1[X(C12H16)] 78 C1 212 CC=CC12CC(C=C1)C=CC2C CC=CC12C=CC(C1)C=CC2C CC=CC12CC(C=CC1C)C=C2 InChIKey=GPPXARKQIOJHGZ-UHFFFAOYSA-N InChI=1S/C12H16/c1-3-7-12-8-6-11(9-12)5-4-10(12)2/h3-8,10-11H,9H2,1-2H3 InChI=1/C12H16/c1-3-7-12-8-6-11(9-12)5-4-10(12)2/h3-8,10-11H,9H2,1-2H3 CC=CC12CC(C=C1)C=CC2C C01[X(C12H16)] 78 C1 212 CC=CC12CC(C=C1)C=CC2C CCC[C@]12CC[C@H](C1)CC[C@H]2C CCC[C@@]12CC[C@@H](CC[C@H]1C)C2 InChIKey=BCZAPMFZZXCRJV-UTUOFQBUSA-N InChI=1S/C12H22/c1-3-7-12-8-6-11(9-12)5-4-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 InChI=1/C12H22/c1-3-7-12-8-6-11(9-12)5-4-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 4.634379109137D+02 -2.487832237567D+03 704.2359515768 -463.6680969 1-A 2121.2872 44 168 212 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0.7908 0.5771 0.7789 0.3491 0.8372 0.6666 0.5737 0.7819 0.7269 0.2752 0.3476 0.8043 0.6756 0.7319 0.3990 0.3667 0.7682 0.5808 0.8549 0.8420 0.8109 0.6575 0.7566 0.8310 0.8086 0.8529 0.8566 0.8570 0.8313 0.5204 0.8164 0.6354 0.8282 0.4761 0.7300 0.6870 0.8511 0.8571 0.3445 0.6117 0.7893 0.7954 0.7761 0.6786 0.7791 0.7168 0.8568 0.7844 0.8320 0.8547 0.8544 0.3322 0.3179 0.3761 0.6323 0.1103 0.0474 0.4968 0.8569 0.4008 0.8490 0.8563 0.8350 0.8428 0.4664 0.7601 0.2923 0.3576 0.8423 0.2652 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 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 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 1133.07320 2549.59589 2938.44781 0.99999 -0.00358 -0.00205 0.00366 0.99921 0.03964 0.00191 -0.03965 0.99921 1 0.07644 0.03397 0.02948 1.59278 0.70785 0.61418 101.24 159.37 207.04 250.67 308.13 363.70 424.76 460.51 512.15 532.99 599.50 649.94 683.70 711.19 874.17 953.67 983.73 1106.51 1135.06 1214.56 1233.54 1260.88 1300.13 1363.44 1401.90 1451.27 1475.74 1495.24 1550.83 1568.31 1576.97 1603.97 1620.87 1651.05 1691.07 1703.74 1725.33 1739.60 1757.08 1801.48 1869.92 1922.44 1935.56 2012.71 2054.81 2078.83 2095.38 2103.53 2118.57 2131.97 2181.85 2208.75 2246.98 2254.35 2339.16 2358.11 2368.58 2371.20 2373.87 2632.76 2687.05 2741.13 4571.64 4592.25 4613.05 4644.47 4658.43 4679.00 4693.95 4704.51 4712.03 4714.66 4763.78 4781.18 4798.06 4828.93 4843.80 4883.95 0.265658 0.276169 0.277114 0.229843 -463.402439 -463.391927 -463.390983 -463.438254 1.585477D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12CC(C=C1)C=CC2C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 36.320087 22.724768 16.903056 24.073387 8 6 8 |36.858105| |12.669318|36.858105| |7.606854|14.430324|36.858105| |4.842757|7.527891|12.608476|36.858105| |4.229373|6.328254|7.360577|12.342536|36.858105| |3.208153|4.278591|5.059106|8.055044|12.399793|36.858105| |3.211573|4.169626|5.271695|8.119214|8.114160|12.488006|36.858105| |3.874131|5.205145|7.528315|12.452850|8.125527|8.197908|14.443888|36.858105| |2.881677|3.714620|4.395121|6.670898|7.728526|12.530341|7.699576|6.254313|36.858105| |3.100841|4.010215|4.916972|7.449720|6.880629|7.760184|6.210917|6.159436|14.424771|36.858105| |3.978457|5.442638|7.510030|12.137926|7.612863|6.545716|6.044648|7.484258|7.600098|12.527743|36.858105| |3.599736|4.449099|6.056750|7.313024|4.892959|4.619207|4.886673|6.224507|5.277591|7.616391|12.410333|36.858105| |17.565468|8.849250|7.169948|4.570785|3.780073|2.997334|3.111905|3.836463|2.734396|2.978330|3.854758|3.713008|0.500000| |17.523831|8.868325|5.926185|4.178683|3.878956|3.005940|3.021355|3.536565|2.646211|2.763796|3.391351|3.067595|0.301034|0.500000| 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|2.774616|3.427942|4.153185|5.616149|5.665455|8.260656|17.719475|8.902178|6.108106|4.951433|4.640868|4.088378|0.075624|0.073752|0.068823|0.093813|0.107872|0.122349|0.147960|0.200879|0.500000| |3.771504|4.734332|6.747268|8.273526|5.671994|5.652292|8.919097|17.715213|4.767836|4.891179|5.990256|5.930991|0.108524|0.096047|0.089239|0.115654|0.198777|0.122291|0.147945|0.125021|0.204395|0.500000| |2.486607|3.086308|3.521181|4.847855|5.594059|8.445463|5.958449|4.781377|17.688411|9.113385|5.458604|4.269207|0.065819|0.064299|0.065548|0.089657|0.087536|0.151692|0.123680|0.213595|0.148114|0.108214|0.500000| |2.753897|3.404287|4.024319|5.384479|4.998061|5.521792|4.721608|4.696477|9.142947|17.662102|8.588987|6.942317|0.074273|0.068365|0.073940|0.094731|0.102822|0.142421|0.108192|0.124979|0.112553|0.111491|0.218811|0.500000| 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