Version2.5 2022-04-06T15:20:52Z 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: CCCC12CC(C)(CC1=C)C2C RHF 6-31G(d) (6D,7F) CCCC12CC(C)(CC1=C)C2C C1[X(C12H20)] 90 C1 220 CCCC12CC(C)(CC1=C)C2C CCCC12CC(C2C)(CC1=C)C CCCC12CC(C)(CC1=C)C2C InChIKey=QPUPNDSMXNFJQX-UHFFFAOYSA-N InChI=1S/C12H20/c1-5-6-12-8-11(4,10(12)3)7-9(12)2/h10H,2,5-8H2,1,3-4H3 InChI=1/C12H20/c1-5-6-12-8-11(4,10(12)3)7-9(12)2/h10H,2,5-8H2,1,3-4H3 CCCC12CC(C)(CC1=C)C2C C01[X(C12H20)] 90 C1 220 CCCC12CC(C)(CC1=C)C2C CCC[C@@]12C[C@]([C@H]2C)(C[C@H]1C)C CCC[C@@]12C[C@@](C)(C[C@H]1C)[C@H]2C InChIKey=IBVMDSCJUMOSCJ-DDHJBXDOSA-N InChI=1S/C12H22/c1-5-6-12-8-11(4,10(12)3)7-9(12)2/h9-10H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1 InChI=1/C12H22/c1-5-6-12-8-11(4,10(12)3)7-9(12)2/h9-10H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1 4.658678770319D+02 -2.589155279257D+03 752.5881499295 -466.0158981 1-A 2358.0085 46 174 220 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164.15650 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 70.1411 83.8805 122.2562 142.2923 184.8961 216.0449 227.6890 236.3112 263.4500 265.3156 293.0446 326.5611 350.7636 432.1605 492.8344 508.4292 566.1709 600.1487 666.3252 676.7163 763.2165 787.3223 790.7173 810.8739 891.6042 913.7465 938.5117 984.7801 988.9556 1004.6512 1028.3909 1048.2467 1069.8252 1110.2256 1117.3869 1140.0436 1155.9034 1198.0899 1213.3605 1225.9045 1231.1979 1268.6077 1281.1860 1310.5965 1331.4444 1352.8384 1356.9262 1392.8904 1399.8823 1436.3590 1458.7398 1474.5343 1482.0129 1540.9583 1557.2604 1564.1708 1567.2801 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0.0514 0.0389 0.0651 0.0715 0.0563 0.1319 0.1717 0.2138 0.2498 0.3108 0.3326 0.5759 0.7012 0.5829 0.9476 0.9244 0.4985 0.5101 0.7555 0.7655 1.1627 1.0814 1.0255 0.9421 1.0315 0.8221 0.9937 1.0447 1.2742 1.3919 1.0157 1.1306 1.4920 1.4808 1.4344 2.0616 1.9450 1.8176 1.7316 2.7764 1.7610 1.9734 2.5749 1.5704 1.9477 1.3736 2.6341 2.5590 1.8572 2.0920 1.9269 2.0153 2.2855 1.7676 1.6948 1.7069 1.6648 1.6617 1.6795 1.6691 1.6601 1.7210 1.7613 1.8922 12.8106 6.3160 6.2177 6.2809 6.2684 6.3922 6.6642 6.4638 6.5638 6.5657 6.7941 6.8429 6.8552 6.8793 6.8846 6.9052 6.9231 7.0099 6.9893 6.9227 7.5934 0.0018 0.0005 0.0445 0.0151 0.0418 0.0540 0.0306 0.0191 0.1378 0.0709 0.1932 0.3979 0.0448 1.2274 0.0476 0.5046 1.1570 1.4460 0.9215 1.7767 0.0975 0.6807 1.4511 3.1805 0.5358 0.1054 0.6003 2.2780 0.0349 0.9136 43.3033 0.7666 1.0421 0.8180 0.9927 1.5840 2.1521 0.3599 1.5512 1.6982 2.0746 4.4640 0.5728 0.8261 0.4059 3.0142 1.4495 2.1557 1.1083 4.4186 0.0396 2.5144 2.9891 0.9571 1.7108 2.7612 2.3172 5.0481 0.7457 0.6748 0.5111 5.0490 3.6570 1.4440 0.3553 5.1037 4.1519 0.3143 0.9486 27.9271 17.2336 42.5649 61.5951 37.2411 6.3400 16.1306 43.5733 14.0361 43.5962 16.8253 29.0254 16.2602 63.9526 36.9242 55.4205 112.1686 38.6045 60.1538 14.9858 20.9495 0.0220 0.0478 0.9022 5.0863 0.1567 0.3577 0.2593 0.4501 0.9760 0.4772 0.9286 1.5572 2.6101 2.9662 1.8438 2.7050 6.7240 9.0726 4.1272 2.1717 6.9039 10.8464 3.3644 9.9342 5.9060 4.9084 4.8671 10.4550 6.3736 0.9856 0.5825 3.8411 9.6398 3.8435 10.4320 4.9211 3.8387 10.2375 1.5112 0.7243 3.3659 5.2938 5.2725 1.1535 3.9550 4.6685 2.0992 5.3011 0.6135 1.7562 19.2632 4.3109 1.1661 1.4886 0.8471 2.6795 1.7471 1.5963 32.7029 15.7910 5.0934 25.3410 22.1268 7.8290 7.1650 20.6884 9.7939 0.8146 4.3998 41.0768 32.0184 67.6007 20.3619 197.7068 46.7062 73.5723 62.8866 16.9403 230.8113 42.7739 7.4102 53.4651 143.3485 61.3237 87.6013 29.1611 104.6671 13.5091 113.8583 71.5406 0.7481 0.7259 0.7423 0.7466 0.7488 0.7305 0.5936 0.7360 0.4238 0.3699 0.4846 0.6940 0.1007 0.7335 0.4564 0.3605 0.4271 0.1325 0.5228 0.7112 0.1276 0.7424 0.1222 0.0876 0.7484 0.6181 0.4188 0.2831 0.6268 0.3924 0.7245 0.5410 0.7069 0.5566 0.5891 0.6028 0.6354 0.4746 0.7434 0.4759 0.7080 0.4288 0.7401 0.3998 0.4398 0.7184 0.7348 0.7426 0.7459 0.7499 0.7487 0.7358 0.6188 0.7080 0.7477 0.6864 0.6568 0.2506 0.5332 0.6016 0.7284 0.7494 0.7426 0.7222 0.6941 0.7500 0.7499 0.7496 0.7115 0.2924 0.1721 0.0117 0.6703 0.0213 0.1566 0.7129 0.1758 0.6827 0.0536 0.7009 0.7115 0.7388 0.7498 0.7489 0.6105 0.7366 0.6664 0.7379 0.1298 0.7496 0.8559 0.8412 0.8521 0.8549 0.8564 0.8443 0.7450 0.8479 0.5953 0.5400 0.6529 0.8194 0.1830 0.8463 0.6268 0.5299 0.5986 0.2341 0.6867 0.8313 0.2263 0.8522 0.2179 0.1611 0.8561 0.7640 0.5903 0.4412 0.7706 0.5636 0.8402 0.7022 0.8283 0.7152 0.7414 0.7522 0.7771 0.6437 0.8528 0.6449 0.8290 0.6003 0.8507 0.5712 0.6109 0.8361 0.8472 0.8523 0.8545 0.8571 0.8563 0.8478 0.7645 0.8290 0.8556 0.8141 0.7929 0.4008 0.6955 0.7512 0.8428 0.8568 0.8523 0.8387 0.8194 0.8571 0.8571 0.8569 0.8315 0.4524 0.2936 0.0231 0.8026 0.0416 0.2707 0.8324 0.2990 0.8114 0.1018 0.8242 0.8315 0.8498 0.8570 0.8564 0.7581 0.8483 0.7998 0.8492 0.2298 0.8569 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 1320.51161 2753.36787 3139.15046 0.99999 -0.00462 0.00172 0.00460 0.99995 0.00861 -0.00176 -0.00860 0.99996 1 0.06559 0.03146 0.02759 1.36670 0.65547 0.57491 100.92 120.69 175.90 204.73 266.02 310.84 327.59 340.00 379.05 381.73 421.63 469.85 504.67 621.78 709.08 731.52 814.59 863.48 958.69 973.64 1098.10 1132.78 1137.67 1166.67 1282.82 1314.68 1350.31 1416.88 1422.89 1445.47 1479.63 1508.19 1539.24 1597.37 1607.67 1640.27 1663.09 1723.78 1745.76 1763.80 1771.42 1825.24 1843.34 1885.66 1915.65 1946.43 1952.31 2004.06 2014.12 2066.60 2098.80 2121.53 2132.29 2217.10 2240.55 2250.49 2254.97 2270.58 2285.75 2348.81 2351.69 2356.94 2358.32 2358.89 2360.84 2365.79 2376.79 2382.45 2397.93 2730.27 4576.90 4590.63 4597.96 4600.54 4606.54 4614.01 4624.87 4629.86 4645.12 4652.21 4669.92 4672.61 4678.88 4683.08 4691.58 4693.54 4717.48 4727.14 4784.21 4890.11 0.312796 0.325099 0.326043 0.275067 -465.703102 -465.690799 -465.689855 -465.740831 1.709743D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CCCC12CC(C)(CC1=C)C2C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 23.987895 37.752117 18.904145 25.772913 6 6 6 |36.858105| |12.460514|36.858105| |7.497856|12.444774|36.858105| |4.853722|7.382499|12.549089|36.858105| |4.034142|5.794652|7.026136|12.232631|36.858105| |3.320210|4.489381|5.362158|9.203149|12.309286|36.858105| |2.744084|3.518106|3.837213|5.383150|7.109156|12.592555|36.858105| |3.028643|3.859876|5.000494|8.039672|8.019142|12.382989|7.301053|36.858105| |3.708444|4.801152|7.337303|12.540229|8.114979|8.220582|5.061241|12.495453|36.858105| |3.479917|4.145713|6.196516|7.423603|5.390652|5.262315|3.790032|7.444086|14.462801|36.858105| |4.037456|5.818342|7.017513|12.188201|9.030564|12.251792|7.098261|7.893066|8.020600|5.349863|36.858105| |3.516556|4.561019|5.367538|7.071264|5.324828|7.059876|5.368929|6.277817|6.355355|4.921368|12.516220|36.858105| |17.546947|8.770711|5.463240|4.017996|3.556218|2.988149|2.560489|2.681524|3.142150|2.930317|3.563513|3.143540|0.500000| |17.535347|8.770500|6.798308|4.500365|3.594122|3.109391|2.576513|2.915137|3.601057|3.485020|3.855094|3.563178|0.301672|0.500000| |17.536005|8.771304|6.796581|4.504370|3.864699|3.114742|2.581845|2.920111|3.603385|3.483790|3.598842|3.121901|0.301669|0.301725|0.500000| |8.876596|17.528589|8.830380|6.732645|5.358591|4.558845|3.662767|3.777743|4.469888|3.794092|6.415358|5.189424|0.213180|0.210951|0.173114|0.500000| |8.875802|17.530935|8.831930|6.748663|6.397999|4.576282|3.678154|3.789363|4.475837|3.793811|5.412070|4.055905|0.213087|0.173099|0.211016|0.303878|0.500000| |6.932018|8.874579|17.501410|8.946865|6.299299|4.641819|3.440882|4.600673|6.756657|6.360684|5.308798|4.241812|0.141197|0.170605|0.206145|0.173672|0.211393|0.500000| |6.918647|8.876868|17.498951|8.941888|5.313017|4.634656|3.434741|4.588922|6.750053|6.365060|6.264285|5.609046|0.141080|0.205761|0.170036|0.211861|0.173706|0.304151|0.500000| |4.268153|6.297305|6.371617|8.595433|17.576768|8.645022|6.493672|5.650287|5.692976|4.220234|7.694499|4.770776|0.107994|0.102140|0.111434|0.165273|0.216169|0.156463|0.133851|0.500000| |3.649221|4.844723|5.876904|8.370817|17.545269|8.389909|5.907016|7.266698|7.314167|5.334660|6.104711|4.220721|0.089811|0.090332|0.101578|0.120034|0.150872|0.165851|0.127407|0.297937|0.500000| |2.507630|3.129542|3.420755|4.612186|6.312872|8.835920|17.527858|6.612942|4.580087|3.566268|5.312416|4.215663|0.065223|0.065163|0.066871|0.087984|0.092302|0.088600|0.084901|0.159044|0.165131|0.500000| |2.504355|3.126731|3.416103|4.606872|5.317669|8.830254|17.526938|6.582520|4.571769|3.561012|6.285553|5.567460|0.065157|0.066636|0.065191|0.091914|0.088257|0.084916|0.088310|0.135443|0.126886|0.301635|0.500000| |2.801734|3.604792|3.700558|4.897204|6.480572|8.826643|17.541455|5.388532|4.262542|3.297433|6.492594|4.903698|0.074041|0.072239|0.072413|0.106606|0.107159|0.091427|0.091249|0.190293|0.147177|0.301323|0.301260|0.500000| |2.725496|3.366757|4.215743|6.070248|5.666508|8.638971|6.499392|17.552777|8.702596|6.468270|6.782094|6.612940|0.067760|0.074459|0.072437|0.094059|0.090122|0.106880|0.113821|0.123513|0.143026|0.161186|0.189041|0.135067|0.500000| |2.740942|3.387848|4.243515|6.116017|6.980542|8.697307|6.526131|17.538042|8.723033|6.455919|5.634209|4.630373|0.068117|0.072673|0.075041|0.090334|0.094991|0.114931|0.107119|0.141768|0.207792|0.190980|0.160358|0.135834|0.301569|0.500000| |2.913723|3.360362|4.589718|5.397011|4.422751|4.553101|3.501403|6.717350|9.112794|17.691526|4.386908|4.240035|0.069884|0.081454|0.081472|0.087185|0.087233|0.131540|0.131426|0.098918|0.125459|0.093933|0.093744|0.083799|0.177901|0.176961|0.500000| |3.874125|4.417410|6.791498|6.642485|4.726218|4.351795|3.254470|5.393113|9.079306|17.713321|4.705784|4.396611|0.088374|0.110096|0.109855|0.109084|0.108892|0.207691|0.208782|0.108325|0.129659|0.084987|0.084912|0.081449|0.133896|0.133845|0.289248|0.500000| 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