Version2.5 2022-04-06T10:50:18Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 11-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(C)C12CC(CCC1)C=C2C RHF 6-31G(d) (6D,7F) CC(C)C12CC(CCC1)C=C2C C1[X(C12H20)] 90 C1 220 CC(C)C12CC(CCC1)C=C2C CC(C12CCCC(C1)C=C2C)C CC(C)C12CCCC(C1)C=C2C InChIKey=WYSTXOCRSBQYID-UHFFFAOYSA-N InChI=1S/C12H20/c1-9(2)12-6-4-5-11(8-12)7-10(12)3/h7,9,11H,4-6,8H2,1-3H3 InChI=1/C12H20/c1-9(2)12-6-4-5-11(8-12)7-10(12)3/h7,9,11H,4-6,8H2,1-3H3 CC(C)C12CC(CCC1)C=C2C C01[X(C12H20)] 90 C1 220 CC(C)C12CC(CCC1)C=C2C CC([C@]12CCC[C@H](C1)C[C@H]2C)C CC(C)[C@@]12CCC[C@@H](C[C@H]1C)C2 InChIKey=YHTLMVYNWUYKPM-WOPDTQHZSA-N InChI=1S/C12H22/c1-9(2)12-6-4-5-11(8-12)7-10(12)3/h9-11H,4-8H2,1-3H3/t10-,11+,12+/m1/s1 InChI=1/C12H22/c1-9(2)12-6-4-5-11(8-12)7-10(12)3/h9-11H,4-8H2,1-3H3/t10-,11+,12+/m1/s1 4.658713545567D+02 -2.641729977185D+03 778.7050496956 -466.04801 1-A 1993.0944 46 174 220 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0.0445 0.0705 0.0642 0.0950 0.1388 0.2255 0.2468 0.2405 0.4629 0.3521 0.4786 0.6248 0.5117 0.6567 0.9030 0.8918 1.2724 1.0825 0.7472 1.2645 1.2000 0.9633 1.2731 0.7587 1.1166 1.0153 1.1948 1.3999 1.1005 1.3473 1.4846 1.2952 1.3930 1.4274 1.3491 1.4469 1.6477 1.8057 2.0655 1.5831 2.1654 1.4909 2.1341 1.9788 2.0166 1.8891 1.7778 1.9294 1.9258 2.1560 2.0426 1.8421 1.8757 1.8068 1.6362 1.7050 1.6649 1.6675 1.7162 1.6859 1.7646 1.7064 1.7189 1.7852 15.0527 6.4443 6.3676 6.3510 6.3183 6.2735 6.3150 6.5415 6.5476 6.6931 6.7079 6.7221 6.8074 6.8707 6.8872 6.9113 6.9517 6.9607 6.9846 6.9894 7.2789 0.0521 0.3634 0.2130 0.0416 0.1697 0.0246 0.1622 0.0719 0.2467 0.0089 0.2447 0.1416 0.0709 1.1344 0.2385 1.0924 0.2195 1.4747 1.8050 1.9406 0.7734 0.7157 0.1573 16.1661 0.2830 0.8985 3.1776 3.1444 0.3422 0.7681 0.0215 1.2917 0.4479 2.6198 2.2578 0.4195 9.4731 4.8215 1.5005 0.2281 3.0014 0.8758 0.6134 3.9550 0.0164 0.7339 1.0047 1.6961 0.4655 0.4777 0.2252 0.8996 0.8165 5.4345 0.6716 5.5522 3.5460 4.6898 4.3924 4.8582 1.2461 2.5908 4.1434 1.1057 0.9981 2.5274 2.4417 4.7630 0.9298 2.6456 16.2831 19.9353 18.0806 78.3610 21.8004 23.6991 19.3680 84.9915 81.1212 45.8360 30.0538 32.8630 4.3911 59.3254 139.2406 82.7049 26.9085 25.8590 45.7321 27.1477 0.0443 0.6764 0.3898 0.2209 0.1629 0.2398 0.3535 0.2054 0.7614 1.4378 0.8032 1.6220 0.7811 3.6598 1.6036 3.6995 3.2009 2.8926 2.7307 14.0481 2.0849 10.5574 2.1473 1.7083 7.4827 1.5617 2.9986 3.0710 1.4026 1.0070 6.3981 8.3196 3.4170 6.4307 6.8794 9.3121 6.1232 5.3145 2.6280 4.9186 4.2335 3.2570 3.6519 4.2209 7.1479 2.6771 9.9142 12.6763 3.0710 1.8915 3.2386 4.3021 1.6451 3.5915 4.2182 0.8576 2.0111 6.9697 1.3270 21.0647 17.7535 4.5946 30.9232 11.7150 1.2353 3.5391 23.4270 1.0774 7.6979 30.0973 32.9516 53.2295 41.9503 109.7467 9.2384 147.8496 29.1645 176.3223 78.1184 161.7144 165.9025 79.7480 12.8261 71.4608 95.5539 58.3821 106.2078 17.7075 56.7990 119.9345 0.7498 0.7380 0.7264 0.6477 0.5394 0.4057 0.7283 0.4751 0.4535 0.2959 0.7186 0.7239 0.5871 0.2327 0.5665 0.1639 0.7408 0.5232 0.1241 0.0389 0.7174 0.0910 0.6030 0.7163 0.3440 0.5215 0.6603 0.3830 0.7440 0.1930 0.7449 0.7428 0.6024 0.6174 0.6324 0.7469 0.7493 0.7229 0.6484 0.7484 0.7500 0.7353 0.3550 0.7387 0.7490 0.6461 0.5525 0.6906 0.7071 0.6643 0.7444 0.7477 0.5430 0.7491 0.5888 0.6876 0.5729 0.5618 0.5963 0.7469 0.7487 0.7499 0.7371 0.7219 0.6787 0.6829 0.7492 0.6051 0.5894 0.2008 0.6921 0.4614 0.2535 0.1607 0.1615 0.0579 0.7278 0.1364 0.7497 0.2444 0.0790 0.5108 0.7321 0.5631 0.6897 0.5676 0.7174 0.6815 0.6229 0.2929 0.8570 0.8492 0.8415 0.7862 0.7008 0.5772 0.8428 0.6441 0.6240 0.4567 0.8363 0.8398 0.7399 0.3776 0.7232 0.2816 0.8511 0.6870 0.2208 0.0749 0.8355 0.1667 0.7523 0.8347 0.5119 0.6855 0.7954 0.5539 0.8532 0.3236 0.8538 0.8524 0.7519 0.7635 0.7748 0.8551 0.8567 0.8392 0.7867 0.8561 0.8571 0.8474 0.5240 0.8497 0.8565 0.7850 0.7118 0.8170 0.8284 0.7983 0.8534 0.8556 0.7038 0.8565 0.7411 0.8149 0.7285 0.7194 0.7471 0.8551 0.8563 0.8571 0.8486 0.8385 0.8086 0.8115 0.8566 0.7539 0.7417 0.3345 0.8181 0.6314 0.4045 0.2769 0.2781 0.1095 0.8425 0.2401 0.8569 0.3928 0.1465 0.6762 0.8453 0.7205 0.8164 0.7242 0.8354 0.8106 0.7676 0.4531 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 1329.71964 2152.90802 2496.99542 0.99997 -0.00314 -0.00758 0.00298 0.99978 -0.02099 0.00765 0.02096 0.99975 1 0.06514 0.04023 0.03469 1.35723 0.83828 0.72277 137.31 230.45 261.99 285.32 293.69 361.39 372.69 396.22 426.19 476.08 541.20 599.19 639.64 698.43 702.23 761.40 843.45 885.28 954.70 1031.08 1160.37 1245.74 1306.27 1348.59 1352.07 1378.47 1408.22 1436.34 1463.94 1487.14 1508.28 1547.04 1579.64 1608.29 1631.57 1655.04 1665.69 1704.05 1733.06 1763.13 1807.57 1863.28 1893.69 1916.56 1940.07 1950.64 2008.37 2067.17 2084.07 2107.31 2119.82 2139.69 2169.43 2171.31 2185.78 2205.34 2243.52 2257.30 2268.06 2339.21 2352.67 2357.54 2358.15 2359.76 2365.49 2375.26 2384.27 2392.31 2394.74 2689.05 4572.49 4586.98 4592.29 4599.07 4605.87 4616.24 4626.14 4629.55 4638.68 4649.72 4657.78 4671.46 4679.45 4688.81 4695.46 4709.67 4710.94 4721.65 4725.39 4831.66 0.316456 0.327549 0.328493 0.280862 -465.731554 -465.720461 -465.719517 -465.767148 1.597552D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC(C)C12CC(CCC1)C=C2C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 32.377912 23.957503 19.256214 24.627506 8 6 8 |36.858105| |12.407675|36.858105| |7.623247|12.398239|36.858105| |7.370808|12.301271|7.404569|36.858105| |5.848385|7.277882|6.138328|12.346084|36.858105| |4.098111|5.000888|4.432414|8.013721|12.420953|36.858105| |3.774031|4.271456|3.565376|6.459195|7.630444|12.346266|36.858105| |4.225631|4.815639|3.692971|7.364765|6.445229|7.484053|12.362582|36.858105| |6.300268|7.404721|4.821243|12.249848|7.686826|6.583159|7.379538|12.348426|36.858105| |3.898026|5.210314|4.742089|8.131930|8.137300|12.561967|7.594872|6.603418|6.143814|36.858105| |4.807323|7.358269|6.125706|12.359462|8.059571|8.142591|6.089613|6.583791|7.600483|14.404485|36.858105| |4.136873|6.074941|5.406714|7.093459|5.003081|5.015040|4.296150|4.905954|5.573647|7.557779|12.679792|36.858105| |17.584356|8.690611|5.507938|6.574015|5.125119|3.850853|3.797102|4.502350|6.932088|3.643428|4.431140|3.898069|0.500000| |17.534388|8.733240|6.733061|6.714681|6.442725|4.287964|3.900796|4.108817|5.732158|3.823391|4.429622|3.657319|0.301394|0.500000| |17.540145|8.808183|7.194792|5.420485|4.535054|3.386236|3.115155|3.430177|4.713181|3.310517|4.013220|3.680601|0.302956|0.302307|0.500000| 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|6.026299|6.250203|5.179892|8.624872|17.540931|8.660762|7.146115|6.059307|7.190647|5.737557|5.700032|4.006042|0.151431|0.204691|0.127856|0.132416|0.158035|0.130252|0.113976|0.301011|0.500000| |3.492526|4.076802|3.871055|5.676120|8.661538|17.547866|8.760808|5.461629|4.830086|8.681470|5.882834|4.100329|0.090639|0.103834|0.082773|0.097723|0.112410|0.113169|0.088097|0.216051|0.196799|0.500000| |3.120407|3.512301|3.049154|4.907042|5.514273|8.739493|17.524513|8.819400|5.459447|6.660290|5.117070|3.900898|0.087422|0.088681|0.073840|0.090329|0.083551|0.086843|0.072733|0.123411|0.143246|0.212701|0.500000| |3.718389|3.937273|3.321769|5.501823|6.989654|8.848398|17.509843|8.771252|6.360340|5.543608|4.774102|3.551630|0.104841|0.111013|0.085366|0.096584|0.094026|0.090231|0.078480|0.145165|0.215542|0.211381|0.303518|0.500000| 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