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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| 59.0059 75.4001 110.6365 154.7628 218.7847 260.8922 287.2940 291.7003 346.8484 396.5261 423.1958 455.1358 471.2133 516.3441 577.9371 672.9837 739.3559 764.6444 792.3390 822.9025 848.7049 873.5953 935.8683 944.4742 959.2613 975.7496 1019.5057 1021.4592 1041.7760 1057.6230 1082.4371 1104.3894 1121.7307 1128.8608 1150.5069 1174.0721 1195.1589 1201.1058 1239.2758 1248.0767 1266.0696 1274.9535 1329.0056 1353.6434 1372.7362 1395.5467 1417.9357 1435.9971 1451.9835 1467.8870 1479.8082 1490.7491 1501.1110 1511.8813 1516.4288 1530.7797 1535.1539 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0.0445 0.1616 0.1120 0.1612 0.2074 0.2776 0.3112 0.2363 0.4093 0.8934 0.9673 0.6916 1.0992 0.4549 0.7987 0.9061 1.2084 0.8522 0.9870 1.0836 0.9492 1.2267 1.1734 1.3343 1.3964 1.9547 1.4806 1.3161 1.1739 1.3597 1.4489 1.4661 1.4682 1.4177 1.2613 1.2575 1.0167 1.1743 1.1605 1.4628 1.5548 1.5103 1.6796 1.4856 2.1194 2.0746 1.7773 1.7616 2.3238 1.8889 1.9900 2.0088 2.0556 2.0448 2.1944 1.9933 1.7152 1.6982 1.7307 1.7009 1.7247 1.6636 1.7659 1.7729 13.1941 6.3710 6.3471 6.3752 6.3799 6.3832 6.4517 6.3163 6.4220 6.5544 6.6202 6.6586 6.6132 6.7276 6.7772 6.7796 6.8836 6.8945 6.9426 7.0491 7.2526 0.0113 0.0036 0.0350 0.0429 0.0036 0.0007 0.1780 0.0142 0.0140 0.0463 0.4202 0.0301 0.0503 1.3350 0.1290 3.4396 5.1863 2.2918 8.0380 7.1554 9.8320 0.2952 0.2085 1.6183 0.5842 1.9037 8.9322 5.1360 0.0847 1.1623 0.3254 3.2106 0.4224 0.4342 0.4815 2.0592 0.5404 0.5939 1.1303 1.1610 2.1955 0.6799 2.4953 1.9219 0.3125 0.2216 1.7983 1.2005 0.2563 1.0782 3.3382 0.6835 0.8407 1.0419 0.6882 4.6437 0.9169 1.1425 3.3839 0.6069 2.1764 0.7704 1.7967 2.2360 2.9638 2.4173 5.5419 3.2392 1.9219 0.9793 9.9221 26.5284 0.4736 11.6605 16.2171 28.7774 52.3347 61.7999 127.0441 42.9858 93.2607 51.9404 74.7955 66.2614 38.5997 53.9523 74.4264 65.4972 15.2661 49.9833 0.0625 0.5158 0.4350 1.1664 1.2778 0.0729 3.6817 0.8614 1.4728 1.4642 1.3936 2.6691 0.1380 3.2181 1.5892 0.9957 3.1745 17.8704 2.0344 1.6784 5.9883 2.6700 1.6701 3.1190 6.8819 6.3822 2.5284 2.8495 8.9109 1.6183 1.2306 3.7068 8.7345 3.8347 4.9315 1.4430 5.6732 4.0775 5.2749 3.7332 2.6445 1.5965 14.7143 21.9928 3.7312 1.9542 10.5455 1.7816 21.6663 1.5683 3.9672 0.6921 0.9730 1.8493 2.1668 0.5810 2.8000 3.2752 1.8357 3.2658 1.7367 29.4285 4.3979 13.6764 24.3851 2.8343 20.8690 1.0070 3.2166 19.7258 29.6750 81.7062 48.2458 53.9552 43.7337 29.1948 47.0771 120.7438 25.1369 132.4883 184.8516 280.8755 47.4389 66.9845 122.0461 25.9156 95.6244 18.8044 70.9650 161.9837 0.5960 0.7373 0.7026 0.7189 0.7274 0.7479 0.6284 0.1392 0.3618 0.7427 0.3995 0.2026 0.5520 0.7319 0.6190 0.4291 0.3789 0.0067 0.1362 0.7360 0.2453 0.1627 0.3423 0.5188 0.5303 0.7221 0.4057 0.2194 0.7150 0.4203 0.6389 0.7464 0.7156 0.6014 0.7496 0.6035 0.7081 0.3997 0.4643 0.4561 0.7466 0.5684 0.6610 0.7121 0.7285 0.7394 0.7496 0.7469 0.7312 0.4864 0.6345 0.7272 0.4181 0.4379 0.5403 0.7289 0.7499 0.5765 0.6684 0.7416 0.7076 0.6872 0.6985 0.7187 0.7470 0.7490 0.7456 0.5297 0.4239 0.1351 0.7061 0.3238 0.5791 0.6618 0.7194 0.6501 0.1780 0.0847 0.6607 0.6562 0.1635 0.0448 0.5429 0.7499 0.5249 0.5484 0.6176 0.4047 0.7444 0.1636 0.7469 0.8488 0.8253 0.8365 0.8422 0.8558 0.7718 0.2444 0.5313 0.8523 0.5709 0.3369 0.7114 0.8452 0.7647 0.6005 0.5496 0.0134 0.2398 0.8479 0.3940 0.2798 0.5100 0.6832 0.6931 0.8387 0.5772 0.3598 0.8338 0.5919 0.7797 0.8548 0.8342 0.7511 0.8569 0.7527 0.8291 0.5711 0.6342 0.6265 0.8549 0.7248 0.7959 0.8318 0.8429 0.8502 0.8569 0.8551 0.8447 0.6545 0.7764 0.8421 0.5897 0.6091 0.7016 0.8432 0.8571 0.7314 0.8012 0.8516 0.8288 0.8146 0.8225 0.8364 0.8552 0.8565 0.8543 0.6925 0.5954 0.2381 0.8277 0.4892 0.7335 0.7965 0.8368 0.7880 0.3021 0.1561 0.7957 0.7924 0.2810 0.0858 0.7037 0.8571 0.6884 0.7084 0.7636 0.5762 0.8535 0.2812 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 1207.34377 2832.81594 2948.56707 0.99991 0.01196 -0.00578 -0.01179 0.99954 0.02782 0.00611 -0.02775 0.99960 1 0.07174 0.03058 0.02937 1.49480 0.63708 0.61207 84.90 108.48 159.18 222.67 314.78 375.37 413.35 419.69 499.04 570.51 608.88 654.84 677.97 742.90 831.52 968.27 1063.77 1100.15 1140.00 1183.97 1221.10 1256.91 1346.51 1358.89 1380.16 1403.89 1466.84 1469.65 1498.88 1521.68 1557.39 1588.97 1613.92 1624.18 1655.32 1689.23 1719.57 1728.12 1783.04 1795.70 1821.59 1834.37 1912.14 1947.59 1975.06 2007.88 2040.09 2066.08 2089.08 2111.96 2129.11 2144.86 2159.76 2175.26 2181.80 2202.45 2208.74 2218.42 2246.44 2248.80 2252.69 2342.31 2347.83 2357.56 2358.80 2363.38 2365.64 2383.39 2384.78 2712.27 4554.07 4566.15 4577.49 4584.31 4588.37 4590.79 4597.49 4603.61 4606.38 4610.22 4628.28 4629.01 4642.23 4652.40 4656.53 4684.56 4688.59 4724.90 4776.70 4815.16 0.318562 0.329316 0.330260 0.281937 -465.734492 -465.723738 -465.722794 -465.771117 1.620761D-04 MUNgauss RevisionA2.1 retrievium 04-Apr-2022 GDB_13 Smiles: CCCC1CC2CC=CC(C1)C2 RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 21.543317 19.937315 37.521053 25.259112 9 6 9 |36.858105| |12.460663|36.858105| |7.479481|12.431243|36.858105| |4.842454|7.405772|12.337975|36.858105| |4.106186|5.817081|7.346534|12.292979|36.858105| |3.382199|4.261555|5.433368|7.217213|12.344746|36.858105| |3.541164|4.163323|5.322744|5.684690|7.288364|12.353183|36.858105| |3.573996|4.032202|5.535796|5.467058|5.599062|7.457288|12.627369|36.858105| |3.408457|3.919659|5.642870|5.984581|5.415649|6.634862|7.648489|14.432440|36.858105| |3.192458|3.881218|5.503694|7.303839|6.489925|7.685552|6.439784|7.669865|12.594258|36.858105| |3.729852|4.862348|7.338922|12.304910|7.450542|6.416941|5.156315|5.611910|7.483185|12.359413|36.858105| |2.914176|3.565474|4.632847|6.328035|7.605118|12.448737|7.607427|6.804479|7.684861|12.443126|7.599138|36.858105| |17.534148|8.770994|6.794294|4.485753|3.644274|3.082079|3.223336|3.403602|3.361474|3.128707|3.682882|2.766442|0.500000| |17.534180|8.770845|6.767118|4.477078|4.009566|3.468285|3.841554|3.892032|3.549562|3.185481|3.539969|2.936460|0.301792|0.500000| |17.544071|8.766456|5.454270|4.020369|3.578798|2.968558|3.058576|3.013691|2.872701|2.744471|3.168617|2.569853|0.301648|0.301660|0.500000| |8.864369|17.506758|8.849617|6.813752|5.185895|3.775334|3.527071|3.436820|3.472710|3.598877|4.694760|3.302596|0.210546|0.172963|0.212966|0.500000| |8.882318|17.525963|8.799591|6.781170|6.423202|4.553876|4.381132|3.939249|3.681274|3.685866|4.411031|3.600797|0.173160|0.211109|0.213198|0.304259|0.500000| |6.940924|8.869822|17.598758|8.728356|6.871907|5.850921|6.616355|7.189993|6.550026|5.577955|6.288692|4.769391|0.171813|0.205617|0.141079|0.173978|0.209294|0.500000| |6.907507|8.918497|17.506283|8.836324|5.445481|4.427332|4.410352|4.978950|5.480562|5.256125|7.168982|4.131229|0.205708|0.168823|0.141170|0.214237|0.173858|0.305447|0.500000| |4.686752|7.325425|9.039034|17.505960|8.960265|5.482897|4.368467|4.166099|4.528518|5.518025|9.001558|5.026076|0.121532|0.114463|0.112570|0.221561|0.185756|0.175618|0.207118|0.500000| |3.519972|4.826238|5.534197|8.872841|17.505244|8.981886|5.457693|4.384978|4.407374|5.566008|6.488117|6.898798|0.088175|0.093673|0.088377|0.129094|0.148124|0.139286|0.124006|0.233773|0.500000| |4.585109|6.599381|7.134511|8.758690|17.538447|8.804633|6.767468|5.026056|4.545484|4.898170|5.470552|5.523516|0.107468|0.125962|0.112516|0.155009|0.233709|0.192657|0.142040|0.203853|0.305316|0.500000| |2.997101|3.681098|4.310696|5.425283|8.986644|17.523765|8.935288|5.572713|4.924717|5.557191|4.850118|8.860661|0.075460|0.085476|0.075188|0.092435|0.112745|0.126718|0.099945|0.126495|0.228926|0.213949|0.500000| |2.997492|3.396661|4.083646|4.344769|5.472781|8.828473|17.486582|8.976170|6.030779|5.215751|4.127749|6.495440|0.076508|0.090525|0.073831|0.082043|0.099946|0.134811|0.098110|0.098590|0.125877|0.145537|0.230390|0.500000| |4.052311|4.704983|5.674385|5.488600|6.994447|8.761431|17.503745|8.921489|5.904759|5.038189|4.539374|5.550169|0.098779|0.126579|0.096854|0.106292|0.143268|0.206417|0.125491|0.120115|0.143723|0.211823|0.202695|0.305272|0.500000| |3.490036|3.702500|4.791409|4.383779|4.402313|5.395982|8.603920|17.666396|9.157301|5.496181|4.407059|4.941626|0.093246|0.109126|0.082110|0.087382|0.099984|0.175126|0.124101|0.097576|0.099421|0.116411|0.123064|0.206385|0.210765|0.500000| |3.232049|3.557438|4.937434|4.893926|4.247285|4.826556|5.491614|9.159348|17.669025|8.549825|6.187997|5.543592|0.091503|0.093330|0.075897|0.089007|0.090723|0.155032|0.144473|0.109234|0.100132|0.102999|0.107015|0.130092|0.128737|0.220741|0.500000| |2.770521|3.259848|4.351538|5.427251|4.847875|5.555227|4.871966|5.806793|8.973516|17.516591|8.909233|8.847347|0.076838|0.076398|0.067277|0.086241|0.085636|0.120568|0.121544|0.125805|0.124312|0.107341|0.124030|0.118711|0.110164|0.127396|0.217630|0.500000| |3.819744|4.755997|7.127527|8.778334|5.471748|4.842318|4.326359|5.030932|6.842685|8.778125|17.529882|5.511819|0.109715|0.099414|0.089253|0.129978|0.113873|0.166895|0.232030|0.205471|0.134683|0.123638|0.107015|0.098840|0.109509|0.116388|0.180014|0.213513|0.500000| |3.236623|4.160219|5.513965|8.845213|6.493508|5.562579|4.276795|4.402412|5.521624|8.936403|17.501347|6.945019|0.088748|0.084404|0.078937|0.117321|0.107836|0.131604|0.150192|0.233201|0.182113|0.134578|0.125899|0.100057|0.105653|0.099665|0.133310|0.222316|0.304365|0.500000| |2.700645|3.328161|4.132219|5.853879|6.992234|8.804895|5.510824|4.928006|5.551750|8.802096|7.039733|17.516048|0.071404|0.074131|0.067300|0.088593|0.093894|0.112390|0.103772|0.140755|0.208315|0.141701|0.214044|0.137366|0.123396|0.107321|0.122768|0.211168|0.142459|0.212003|0.500000| 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