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3273.4820 3348.5232 3361.5068 3378.1290 3384.3504 3400.0287 2.9182 3.2804 2.5082 3.0602 1.1241 2.8651 1.1192 2.5930 2.7193 2.9607 3.4057 3.6391 2.2489 3.5505 5.4168 3.4501 2.6404 2.6770 3.8754 1.4719 1.3791 3.6298 1.5018 4.4656 3.0723 1.1558 2.6878 1.5767 1.5594 1.6457 2.2637 1.3450 1.5685 2.1145 2.0903 1.9258 1.3060 1.2268 1.7336 1.1089 1.7703 2.7603 1.3305 1.6532 2.0114 1.9980 1.2650 1.6789 1.2446 1.0920 1.0465 1.0500 1.0499 1.0589 7.2781 8.0982 6.8343 6.1166 1.0611 1.0362 1.1011 1.0735 1.0482 1.1032 1.1022 1.1030 1.1028 1.0866 1.0932 1.0982 1.0954 1.0966 0.0045 0.0131 0.0306 0.0485 0.0390 0.1148 0.0493 0.1199 0.1480 0.3117 0.3878 0.5039 0.3380 0.6926 1.1984 0.9006 0.7896 0.8732 1.4770 0.5631 0.6433 1.8141 0.8059 2.4343 1.7677 0.6980 1.6364 0.9993 0.9989 1.0939 1.5626 0.9909 1.1829 1.8490 1.8628 1.8159 1.2717 1.2408 1.7734 1.1440 2.0771 3.4269 1.7076 2.1450 2.6567 2.7614 1.7938 2.3983 1.8092 1.6424 1.6449 1.6579 1.6766 1.7058 12.9979 15.5539 13.4333 12.8318 6.3191 6.2392 6.6383 6.4753 6.3386 6.8846 6.9158 6.9512 6.9624 7.1782 7.2783 7.3837 7.3925 7.4687 0.0256 0.6115 0.8250 0.7818 0.1183 1.1567 0.1982 3.7329 0.0488 0.4768 0.5290 0.2940 0.8437 2.9156 20.0620 1.1430 2.2117 25.0626 6.0646 22.0150 5.1147 1.8309 36.7665 4.9847 2.3249 0.3053 4.7675 11.3278 0.0074 0.8820 12.0718 0.0267 24.9463 1.2536 18.0428 2.6458 6.6395 0.1666 1.3464 2.1956 1.3410 0.3374 2.1194 3.1147 74.4310 0.3716 2.4885 10.0914 5.9457 3.2099 0.0075 1.4926 4.0882 10.0162 65.0736 23.7370 27.7688 16.1702 24.7809 29.8811 23.1681 26.3994 37.7391 0.1946 135.9684 34.3694 49.5133 1.5878 32.6619 52.7416 16.9557 12.5585 4.7786 2.5349 1.3267 0.1219 0.0526 0.0840 0.0477 1.1581 2.6127 1.1370 0.0912 13.1628 1.6528 1.4202 6.9878 5.3274 6.5428 0.1639 4.1979 16.9012 1.0961 24.2996 2.0504 11.0403 2.5550 0.8202 9.3293 23.1325 8.2800 2.9178 50.1287 8.1007 1.9772 8.1415 28.8071 1.7096 5.3701 19.2483 14.6471 5.2199 9.9281 6.7831 12.2648 6.1562 18.4965 31.6406 0.9681 23.7962 3.1827 26.6026 29.1796 4.7132 32.8070 0.2955 292.2273 763.7767 18.3924 289.0244 161.4846 2.7310 108.6522 73.8126 269.6039 7.3413 213.8083 35.5516 81.3315 76.8251 110.1453 254.7418 74.1013 93.0331 0.7500 0.7500 0.7500 0.3270 0.7500 0.7500 0.7458 0.7500 0.2476 0.7456 0.7500 0.2567 0.7500 0.5198 0.7068 0.3599 0.7500 0.7500 0.3829 0.7500 0.7500 0.0896 0.7500 0.5947 0.4794 0.7500 0.6863 0.7500 0.7500 0.7500 0.5293 0.7500 0.3334 0.7500 0.2759 0.7003 0.1571 0.7438 0.4141 0.7500 0.3511 0.7467 0.7500 0.3674 0.1085 0.4958 0.7500 0.7192 0.4192 0.4521 0.7500 0.7500 0.7446 0.7456 0.1905 0.2890 0.6524 0.3957 0.1359 0.7499 0.7499 0.5629 0.0380 0.7500 0.5907 0.7500 0.7308 0.6495 0.7416 0.1497 0.3126 0.2722 0.8571 0.8571 0.8571 0.4928 0.8571 0.8571 0.8544 0.8571 0.3969 0.8542 0.8571 0.4086 0.8571 0.6840 0.8282 0.5293 0.8571 0.8571 0.5538 0.8571 0.8571 0.1645 0.8571 0.7458 0.6481 0.8571 0.8139 0.8571 0.8571 0.8571 0.6922 0.8571 0.5001 0.8571 0.4325 0.8238 0.2716 0.8531 0.5857 0.8571 0.5197 0.8550 0.8571 0.5374 0.1958 0.6629 0.8571 0.8366 0.5908 0.6227 0.8571 0.8571 0.8536 0.8543 0.3201 0.4484 0.7896 0.5671 0.2393 0.8571 0.8571 0.7203 0.0732 0.8571 0.7427 0.8571 0.8445 0.7875 0.8517 0.2604 0.4763 0.4279 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 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 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 722.87073 3483.26095 3805.33096 1.00000 -0.00034 -0.00002 0.00034 1.00000 -0.00007 0.00002 0.00007 1.00000 1 0.11982 0.02487 0.02276 2.49663 0.51812 0.47427 73.48 118.50 207.04 235.90 349.28 375.14 393.43 403.07 437.30 608.23 632.49 697.50 726.69 827.89 881.65 957.69 1025.04 1070.54 1157.18 1159.41 1280.22 1325.13 1373.12 1383.94 1421.81 1456.63 1462.57 1492.24 1500.21 1528.21 1557.32 1608.87 1627.80 1752.79 1769.47 1820.14 1849.66 1885.02 1895.78 1903.88 2030.35 2088.51 2123.56 2135.10 2154.24 2203.62 2232.11 2240.32 2259.89 2298.77 2350.01 2355.40 2368.66 2379.07 2504.94 2597.73 2627.92 2714.91 4574.22 4599.60 4602.43 4603.57 4609.43 4682.48 4695.36 4705.51 4709.81 4817.78 4836.46 4860.37 4869.33 4891.88 0.240607 0.251043 0.251987 0.204305 -462.281834 -462.271399 -462.270455 -462.318137 1.599262D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(C)C1=CC2=CC=CCC2=C1 RHF 6-31G(d) (6D,10F) C1 158.109551 |X|Y|Z| 19.253860 43.959614 13.738181 22.655151 9 6 9 |36.858105| |12.407644|36.858105| |7.528518|12.407761|36.858105| |7.573048|12.635640|7.572803|36.858105| |5.307698|7.471996|5.307121|14.208797|36.858105| |4.124554|5.087951|4.124351|8.396139|13.043267|36.858105| |3.234860|3.794922|3.234839|5.323306|7.452828|14.292970|36.858105| |2.760536|3.101590|2.760608|4.105051|4.942682|7.840327|12.970197|36.858105| |2.790310|3.072212|2.790415|4.043311|4.449755|6.706405|7.791495|14.354233|36.858105| |3.343203|3.677303|3.343207|5.030029|5.037778|7.367600|6.497989|7.630374|12.637555|36.858105| |4.339461|5.095474|4.339457|8.283906|8.103554|12.927169|7.790575|6.722205|7.595188|12.672407|36.858105| |5.912879|7.199583|5.913650|12.844551|8.300315|8.397723|5.406355|4.595659|4.991701|7.346092|14.257664|36.858105| |17.536941|8.775614|6.892293|5.509920|4.245417|3.386836|2.765610|2.396175|2.411802|2.819861|3.500739|4.494736|0.500000| |17.560794|8.759927|5.475493|6.921864|5.392393|4.221941|3.356625|2.841364|2.832893|3.324525|4.283155|5.454984|0.300968|0.500000| |17.540298|8.739524|6.798735|6.782299|4.726210|3.976992|3.132041|2.759604|2.876891|3.561278|4.511721|6.381329|0.301731|0.301561|0.500000| |8.925960|17.526345|8.926073|9.060161|7.231940|4.715177|3.671711|2.945720|2.829865|3.235462|4.336134|5.447788|0.214300|0.213338|0.173474|0.500000| |6.798962|8.739502|17.540299|6.781801|4.725607|3.976648|3.131921|2.759597|2.876923|3.561157|4.511520|6.381998|0.168990|0.139134|0.200708|0.173474|0.500000| |5.475463|8.759903|17.560738|6.921707|5.391419|4.221656|3.356637|2.841549|2.833144|3.324628|4.283286|5.456237|0.140843|0.122532|0.139133|0.213333|0.301560|0.500000| |6.892097|8.775736|17.536982|5.509855|4.245184|3.386747|2.765619|2.396232|2.411869|2.819848|3.500727|4.495031|0.207285|0.140844|0.168974|0.214311|0.301734|0.300970|0.500000| |4.779716|6.543789|4.779014|8.810081|17.749526|8.447973|6.399297|4.314370|3.756484|3.999235|5.623160|5.700094|0.111877|0.138015|0.113918|0.206280|0.113902|0.137977|0.111868|0.500000| |2.995374|3.508133|2.995340|4.626743|6.612650|9.055315|17.698542|8.673607|5.618419|4.754375|5.545453|4.357312|0.072553|0.087122|0.078891|0.098258|0.078888|0.087121|0.072553|0.182154|0.500000| |2.412066|2.675310|2.412139|3.381542|4.026682|5.640535|8.699623|17.710750|9.130811|5.485030|4.873603|3.652935|0.059201|0.069200|0.066636|0.071851|0.066636|0.069205|0.059203|0.102927|0.212839|0.500000| |2.447657|2.640588|2.447771|3.318264|3.556326|4.863799|5.563715|9.137002|17.698514|8.616348|5.468460|4.019010|0.059743|0.068896|0.070591|0.067974|0.070592|0.068903|0.059745|0.086155|0.123772|0.220003|0.500000| |3.311014|3.448950|3.111232|4.498361|4.341066|5.757005|5.157627|5.959352|8.970484|17.492943|8.892840|6.472979|0.077696|0.092763|0.100434|0.083960|0.093060|0.083640|0.074234|0.098229|0.111519|0.129373|0.209376|0.500000| |3.111474|3.449047|3.311098|4.498327|4.340485|5.755651|5.156357|5.958061|8.969658|17.493377|8.892428|6.474339|0.074240|0.083644|0.093074|0.083959|0.100437|0.092764|0.077698|0.098215|0.111496|0.129351|0.209389|0.305307|0.500000| |5.908477|6.428594|5.910219|8.392278|5.745314|5.742832|4.210675|3.833104|4.320771|6.374703|8.837843|17.727734|0.127417|0.144126|0.199430|0.132962|0.199511|0.144189|0.127437|0.122278|0.097663|0.087539|0.101790|0.171057|0.171134|0.500000| 462.240033 -2377.212806 869.595708 -67.372580 -1112.749644 650.227204 -462.522441 2.000611 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