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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| 48.3242 77.2785 84.7732 124.4013 206.3141 216.5890 224.5002 246.8960 264.3796 275.1970 277.6736 323.4081 338.8819 385.5856 396.8081 403.5465 434.6910 503.1737 537.0915 606.3555 610.9149 671.3270 773.0250 796.8370 797.5677 799.6642 902.7150 937.9340 958.8197 978.2305 996.4473 1021.4814 1043.2465 1048.6708 1066.9834 1096.2383 1128.5409 1140.9586 1191.9638 1219.3375 1245.6385 1263.9184 1292.7581 1299.2227 1334.5347 1352.6517 1374.8133 1390.9475 1414.7824 1420.6158 1453.7781 1479.5626 1512.7823 1529.1328 1553.3575 1557.6699 1563.0060 1571.4878 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0.1028 0.0439 0.0544 0.0539 0.0654 0.1421 0.1801 0.2063 0.2115 0.3674 0.4293 0.4092 0.7836 0.8319 0.6467 1.1782 0.7326 0.5561 0.5342 1.1471 0.9471 1.0307 1.1206 1.1156 1.1688 0.9034 0.7487 1.1988 1.3804 0.9716 1.0692 1.5919 1.3542 2.2664 1.7305 2.2017 2.1971 2.1944 2.8605 1.5896 1.5703 1.5960 1.7379 1.7330 1.6563 2.0193 1.8527 1.8504 1.9227 1.8573 2.0308 1.8323 1.6461 1.6734 1.6662 1.6801 1.6794 1.7204 1.7114 1.7211 1.7001 1.7314 19.4276 6.3151 6.4455 6.4688 6.3843 6.4075 6.3012 6.3341 6.5578 6.7677 6.8608 6.8586 6.8716 6.9215 6.9419 6.9811 6.9888 7.0090 7.0141 7.0591 9.2417 0.0027 0.0086 0.0021 0.0510 0.4401 0.0135 0.1872 0.2796 0.0188 0.0754 0.0054 0.0687 0.0225 0.3139 0.0068 0.2690 1.3445 0.1545 0.1794 7.1290 9.0771 6.0012 2.9247 14.7448 36.1871 41.2791 0.5226 0.6215 0.2896 0.2076 0.3784 0.2846 0.2957 1.3663 0.5702 0.3075 0.4122 0.2436 0.4434 1.4739 0.4855 1.2329 4.5808 1.7113 24.2320 5.0180 1.1795 0.1076 1.8428 4.9658 3.1317 1.7611 5.9216 0.1364 2.7894 1.8505 3.4562 2.2082 6.2264 0.5766 0.3689 0.8418 5.4669 5.7550 4.3971 2.4006 5.5166 9.4682 4.0700 1.4838 24.4472 15.9510 19.2233 28.2726 49.5394 29.4562 15.2563 10.6103 62.3116 27.5197 4.3024 105.2937 90.4743 21.8106 17.1227 59.8046 35.4373 82.5250 39.3418 58.3089 1.1152 0.7748 0.6518 4.4906 4.5811 0.9107 2.5874 3.1170 0.0929 0.2574 0.1804 0.2149 0.4929 0.2781 0.2352 0.6119 1.8599 2.0641 2.5558 5.5009 4.4298 10.2745 5.7252 1.8482 2.1890 3.2566 16.2599 12.5660 1.5907 4.1455 14.8719 7.1264 2.0712 0.6308 12.5315 9.5183 3.0489 3.6543 3.5349 2.6713 4.8446 0.5141 2.1217 2.2796 0.4504 8.4079 4.7810 14.6029 2.6290 0.9148 3.8197 1.9291 2.2560 8.8811 2.9614 2.8737 2.1378 0.5805 0.9557 27.8623 12.1922 9.9849 13.7888 3.6550 35.3394 11.5477 1.8099 8.2823 3.3079 131.0156 58.1193 53.8928 142.0542 59.7110 109.7761 2.0974 120.8761 128.0085 74.9386 98.8711 113.7457 54.1415 58.2789 22.2159 39.1441 65.2187 77.1257 67.5774 50.0080 35.3438 0.7491 0.7476 0.7371 0.7276 0.7450 0.0792 0.7453 0.7484 0.5756 0.7096 0.4420 0.2557 0.0896 0.7500 0.7397 0.6535 0.2906 0.3611 0.0995 0.4661 0.7458 0.1190 0.1110 0.7015 0.7497 0.7194 0.1478 0.5342 0.7033 0.7335 0.6705 0.2595 0.2536 0.4083 0.7200 0.6483 0.7349 0.7221 0.7404 0.6087 0.4919 0.6394 0.7379 0.6841 0.2958 0.7379 0.7361 0.7438 0.7499 0.7218 0.6822 0.6212 0.7407 0.7265 0.5898 0.3812 0.7331 0.5800 0.4600 0.7497 0.7144 0.7337 0.7313 0.7376 0.7496 0.7474 0.7416 0.7220 0.7311 0.2715 0.4789 0.4880 0.0965 0.1939 0.1276 0.7168 0.0484 0.0288 0.3662 0.7343 0.1938 0.7123 0.4687 0.7442 0.5977 0.5916 0.7416 0.6628 0.7491 0.2567 0.8566 0.8556 0.8487 0.8423 0.8539 0.1469 0.8540 0.8561 0.7306 0.8301 0.6130 0.4073 0.1644 0.8571 0.8504 0.7904 0.4503 0.5306 0.1809 0.6358 0.8544 0.2126 0.1998 0.8246 0.8570 0.8368 0.2575 0.6964 0.8258 0.8463 0.8028 0.4121 0.4046 0.5799 0.8372 0.7866 0.8472 0.8386 0.8508 0.7568 0.6594 0.7801 0.8492 0.8124 0.4565 0.8492 0.8480 0.8531 0.8571 0.8384 0.8111 0.7663 0.8510 0.8416 0.7420 0.5520 0.8460 0.7342 0.6301 0.8570 0.8334 0.8464 0.8448 0.8490 0.8569 0.8554 0.8516 0.8385 0.8447 0.4270 0.6476 0.6559 0.1761 0.3248 0.2264 0.8350 0.0923 0.0559 0.5361 0.8468 0.3247 0.8320 0.6383 0.8533 0.7482 0.7434 0.8516 0.7972 0.8566 0.4085 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 1388.70293 3052.91732 3578.97472 0.99984 0.00786 0.01595 -0.00777 0.99995 -0.00565 -0.01599 0.00552 0.99986 1 0.06237 0.02837 0.02420 1.29959 0.59115 0.50426 69.53 111.19 121.97 178.99 296.84 311.62 323.01 355.23 380.38 395.95 399.51 465.31 487.58 554.77 570.92 580.61 625.42 723.95 772.75 872.41 878.97 965.89 1112.21 1146.47 1147.52 1150.54 1298.81 1349.48 1379.53 1407.46 1433.67 1469.68 1501.00 1508.80 1535.15 1577.24 1623.72 1641.59 1714.97 1754.35 1792.20 1818.50 1859.99 1869.29 1920.10 1946.16 1978.05 2001.26 2035.56 2043.95 2091.66 2128.76 2176.56 2200.08 2234.93 2241.14 2248.82 2261.02 2270.16 2346.10 2349.92 2358.65 2361.28 2365.57 2368.57 2371.26 2374.14 2382.48 2392.47 3454.97 4593.08 4597.68 4605.56 4608.04 4611.19 4622.25 4629.83 4654.98 4670.38 4675.57 4681.81 4684.36 4698.97 4704.81 4714.81 4719.58 4724.10 4730.73 4742.57 5270.55 0.310948 0.324093 0.325037 0.272042 -465.656108 -465.642964 -465.642020 -465.695015 1.777461D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(C)C1CC(C)(C)C#C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 25.558775 18.235687 39.292710 26.358744 4 6 4 |36.858105| |12.519090|36.858105| |7.256170|12.372774|36.858105| |5.366353|8.847048|12.381691|36.858105| |3.993615|5.373221|7.229412|12.523026|36.858105| |6.988429|12.143599|8.759031|12.174935|7.055020|36.858105| |5.955186|7.135072|6.034110|7.247773|6.167709|12.373116|36.858105| |4.813669|5.125850|4.170634|4.778341|4.264942|7.236676|12.247507|36.858105| |5.402346|5.157877|3.859000|4.062561|3.443409|6.068653|7.392814|12.387568|36.858105| |3.710089|4.181406|3.576649|4.373310|4.057500|5.964984|7.462205|12.361326|7.571974|36.858105| |3.930604|3.921444|3.443513|3.777020|3.654916|4.922164|7.795424|12.841427|7.778883|7.791934|36.858105| |3.319796|3.238333|2.954637|3.164159|3.170258|3.841332|5.502336|7.130977|5.480467|5.490944|16.035843|36.858105| |17.526184|8.886874|6.587455|4.620561|3.555595|5.288078|4.520787|3.776989|4.177509|3.072121|3.230869|2.827144|0.500000| |17.566704|8.757855|5.360512|4.495456|3.455832|6.124479|5.456383|4.986405|6.377885|3.844051|4.007148|3.357942|0.302256|0.500000| |17.559001|8.741540|6.548545|5.019379|4.016165|6.364124|6.441439|5.074024|5.426515|3.720624|4.390713|3.751868|0.302645|0.301346|0.500000| |8.949057|17.526669|8.854352|7.310001|4.623929|8.823098|5.433978|4.381938|4.613881|3.845214|3.381179|2.833570|0.214560|0.214641|0.173367|0.500000| |5.907728|8.425459|17.552240|8.418610|5.861189|6.093199|4.500749|3.393092|3.235732|3.020510|2.880569|2.530342|0.168272|0.127432|0.144969|0.214799|0.500000| |6.893567|8.722373|17.517209|8.726259|6.874786|7.065091|6.017858|4.096589|3.720676|3.400601|3.560412|3.115008|0.175966|0.139430|0.200397|0.173973|0.300386|0.500000| |4.616109|7.291153|8.844403|17.528898|8.940762|8.820276|5.490749|4.113862|3.652853|4.024799|3.267655|2.772884|0.115062|0.112441|0.115348|0.202470|0.214349|0.173927|0.500000| |4.027600|5.042037|6.638121|8.754610|17.556621|6.347546|6.561238|4.400707|3.480239|3.971764|3.972728|3.503607|0.099102|0.095855|0.118707|0.115814|0.146696|0.204664|0.173452|0.500000| |3.489488|4.542133|5.360187|8.773563|17.528886|6.306322|5.848920|4.356467|3.413266|4.472931|3.732246|3.230824|0.085923|0.087278|0.097084|0.113091|0.126055|0.140120|0.211119|0.301249|0.500000| |3.513333|4.569555|6.410582|8.860890|17.531314|5.299453|4.601980|3.435904|2.904647|3.318065|3.032163|2.704262|0.090551|0.084681|0.097138|0.114411|0.163101|0.169981|0.217463|0.302312|0.301793|0.500000| |5.674726|8.556437|6.261878|8.599220|5.740707|17.585909|8.838576|7.141272|6.306000|6.879098|4.655592|3.624538|0.125118|0.153393|0.139356|0.225188|0.137919|0.142125|0.225949|0.138935|0.157979|0.126586|0.500000| |4.596765|5.525485|5.406948|7.079875|7.380283|8.840842|17.580385|8.967761|5.490010|7.085364|7.229392|5.485887|0.103874|0.116463|0.138238|0.123915|0.115858|0.154172|0.149018|0.232647|0.207176|0.144837|0.195057|0.500000| |6.788131|7.006717|6.119813|6.199562|5.445891|8.762411|17.570033|8.831862|6.651420|5.493580|7.388092|5.638152|0.140860|0.163659|0.236961|0.142025|0.126611|0.188905|0.130745|0.173745|0.135471|0.118720|0.175871|0.306374|0.500000| |5.863526|5.892739|4.124887|4.350291|3.500414|6.727843|6.700286|8.764089|17.563053|6.849865|5.599985|4.235206|0.125464|0.202372|0.148357|0.155348|0.096892|0.105456|0.112272|0.094854|0.095955|0.082658|0.213796|0.139455|0.161444|0.500000| |4.206460|4.011340|3.168739|3.349169|2.945944|4.597574|5.422181|8.788326|17.565692|6.984264|7.064857|5.386116|0.095799|0.136897|0.117584|0.103772|0.076073|0.085384|0.085936|0.082607|0.082653|0.070432|0.136510|0.123747|0.138310|0.301490|0.500000| |6.268207|5.244026|3.913044|3.856702|3.278479|5.515288|6.735762|8.750276|17.590061|5.491060|7.061149|5.390877|0.132069|0.213801|0.186098|0.126305|0.091303|0.108139|0.094791|0.094227|0.087684|0.077832|0.146381|0.139373|0.196468|0.300739|0.301874|0.500000| |3.324862|3.808110|3.473037|4.393621|4.410218|5.447504|6.893404|8.743931|5.491078|17.564949|7.023517|5.362600|0.078059|0.092519|0.094020|0.096654|0.081870|0.093001|0.111713|0.120599|0.142786|0.099190|0.164967|0.215834|0.143126|0.140118|0.141819|0.122564|0.500000| |3.240728|3.488043|3.002689|3.509952|3.302562|4.536413|5.450347|8.773991|6.917325|17.569083|7.136366|5.446379|0.076133|0.095450|0.090541|0.091071|0.072236|0.080152|0.091654|0.090748|0.099992|0.077659|0.142634|0.144456|0.123377|0.168922|0.210081|0.141574|0.301613|0.500000| |3.800240|4.485756|3.747014|4.701915|4.136064|6.503865|6.680590|8.731854|6.891796|17.572696|5.600594|4.238802|0.087879|0.110183|0.101313|0.119677|0.088735|0.095122|0.126103|0.107140|0.126967|0.094823|0.242824|0.170246|0.137088|0.204413|0.172839|0.140085|0.300943|0.301963|0.500000| |2.881604|2.785360|2.599386|2.742665|2.795260|3.196161|4.290488|5.109686|4.274105|4.281610|8.486532|18.026625|0.069937|0.080617|0.090289|0.068575|0.062986|0.076707|0.067569|0.086077|0.078971|0.067729|0.084008|0.121441|0.124601|0.096124|0.119722|0.119855|0.119308|0.120940|0.096224|0.500000| 465.780030 -2535.095351 947.219713 -69.507024 -1191.602632 725.635573 -465.967059 2.000402 3CEA00000000000A 416D246A00000000 410445DA6F4DE9BD 4068000000000000 3CD0000000000000 4092000000000000