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1.6320 1.7198 1.7283 1.6730 1.7506 2.2400 15.5000 17.8318 6.2535 6.3237 6.3645 6.2505 6.6017 6.6838 6.5107 6.8226 6.8892 6.9711 6.8869 6.9989 6.9319 7.3200 7.5645 0.1683 0.0712 0.4522 0.5312 0.1346 1.1071 4.0518 0.9575 2.3489 3.8449 1.1101 2.2199 1.0980 7.1844 1.3599 4.9143 3.3066 10.5744 1.4227 2.6538 13.7742 4.8424 12.2006 14.8654 2.5563 6.4602 0.7574 2.9492 6.0489 15.6367 4.2939 0.1963 0.5468 9.3709 1.2492 1.0744 2.4971 9.6921 2.0871 5.7357 6.2717 4.8313 0.6076 4.5304 9.0396 5.4819 21.8838 19.3008 2.2417 18.3561 3.2811 9.3887 6.6584 3.1467 0.2185 5.8964 1.2741 6.9194 3.2474 0.4265 30.7251 41.5396 54.7332 34.3070 16.8259 25.5342 114.3739 30.5924 56.9896 37.2645 40.5788 35.4446 38.9498 28.9815 22.1450 0.8002 2.6490 0.6369 1.3472 1.4144 0.2231 0.3719 3.2765 1.1613 2.4893 3.7817 4.4339 3.8059 9.5934 3.7895 7.0289 2.0249 7.4055 9.9382 7.1069 5.7690 0.7020 4.7758 7.2980 5.6893 7.3919 3.8737 2.8712 5.8994 4.6898 3.4094 2.2345 4.6880 3.5775 3.4586 3.2763 5.1438 5.1837 6.7901 5.1298 2.1110 3.0943 8.2904 2.6306 11.7118 6.6635 6.8390 4.4112 2.3957 9.2540 10.5106 4.2755 20.1746 25.9653 19.8706 18.2738 10.2877 4.4479 41.2024 27.1022 67.5792 129.2448 141.6262 133.6820 110.1393 104.0923 143.5703 75.1745 94.3828 88.1430 41.8103 95.0591 186.9625 146.4597 39.4835 0.7455 0.7487 0.5095 0.4454 0.6699 0.5083 0.4754 0.7113 0.6468 0.7180 0.7227 0.2536 0.7305 0.1635 0.4490 0.2328 0.5274 0.4721 0.1799 0.7497 0.7352 0.4354 0.1018 0.6639 0.7408 0.7288 0.3314 0.6031 0.6273 0.7428 0.4914 0.6275 0.5691 0.5676 0.7002 0.6812 0.7158 0.2581 0.7339 0.7428 0.7193 0.6236 0.5897 0.4633 0.7493 0.7424 0.0818 0.6104 0.7495 0.4985 0.7222 0.1260 0.7498 0.6419 0.4313 0.7328 0.6216 0.7195 0.1111 0.5547 0.2604 0.1468 0.2222 0.0193 0.7464 0.4225 0.1488 0.7382 0.6472 0.6467 0.6951 0.3051 0.1138 0.2936 0.7020 0.8542 0.8563 0.6751 0.6163 0.8024 0.6740 0.6444 0.8313 0.7856 0.8358 0.8390 0.4046 0.8443 0.2811 0.6198 0.3777 0.6906 0.6414 0.3050 0.8569 0.8474 0.6066 0.1848 0.7980 0.8511 0.8431 0.4978 0.7524 0.7710 0.8524 0.6590 0.7711 0.7254 0.7242 0.8236 0.8104 0.8344 0.4103 0.8465 0.8524 0.8367 0.7682 0.7419 0.6332 0.8567 0.8522 0.1511 0.7581 0.8568 0.6654 0.8387 0.2237 0.8570 0.7819 0.6027 0.8458 0.7667 0.8369 0.2000 0.7136 0.4131 0.2560 0.3635 0.0378 0.8548 0.5940 0.2591 0.8494 0.7858 0.7854 0.8201 0.4675 0.2044 0.4539 0.8249 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 6 6 6 6 6 6 6 6 7 6 6 6 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 14.00307 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 1149.97218 2105.30191 2912.43542 0.99934 0.03645 0.00078 -0.03645 0.99932 0.00597 -0.00057 -0.00599 0.99998 1 0.07532 0.04114 0.02974 1.56938 0.85724 0.61967 90.15 221.37 279.16 332.92 362.83 370.67 452.90 460.24 544.55 617.83 668.49 719.99 771.80 852.40 938.38 975.87 1097.44 1130.98 1229.96 1291.30 1355.59 1377.06 1410.46 1446.73 1469.19 1496.35 1523.26 1588.45 1614.68 1625.34 1648.40 1684.92 1704.61 1713.23 1773.38 1800.35 1853.54 1861.67 1873.46 1876.47 1963.70 2013.61 2039.26 2069.61 2101.54 2119.19 2137.08 2181.25 2212.78 2222.51 2253.42 2263.43 2341.02 2348.34 2351.60 2358.11 2376.31 2411.10 2718.81 2771.25 4506.15 4571.77 4573.12 4596.36 4599.39 4632.60 4633.58 4668.29 4676.52 4716.03 4749.70 4751.73 4762.86 4845.78 4881.81 0.255761 0.265438 0.266383 0.220871 -479.392025 -479.382348 -479.381404 -479.426916 1.526480D-04 MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: CC1=CCC2=CCCN3CC3C12 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 25.102810 34.179198 13.098872 22.399554 11 6 7 10 1 |36.858105| |12.687967|36.858105| |7.568390|14.431843|36.858105| |4.993671|8.076550|12.669119|36.858105| |4.974360|7.999525|8.052538|12.499506|36.858105| |3.757377|5.195580|5.254162|7.618579|14.431828|36.858105| |3.266940|4.129033|3.896862|4.824497|7.457817|12.650450|36.858105| |3.518008|4.238209|3.693569|4.141333|6.192477|7.334884|12.457399|36.858105| |4.202605|4.888516|3.971282|4.110675|5.933811|5.951245|7.424565|13.111338|53.358707| |4.510993|5.321689|4.383740|4.438503|6.133555|5.895704|6.380673|7.483478|17.964602|36.858105| |6.118973|7.468501|5.314791|5.047893|7.278545|5.974640|5.896394|7.576703|18.054649|12.891928|36.858105| |7.189856|12.487437|8.084953|7.704150|12.462825|7.409813|5.895384|6.372966|10.023363|7.189936|12.513111|36.858105| |17.576553|8.894509|7.140515|4.601678|4.224050|3.283611|2.836836|2.965787|4.646661|3.687355|4.590796|5.373354|0.500000| |17.517656|8.871749|5.868680|4.323539|4.485864|3.501239|3.143053|3.503323|5.623534|4.120923|5.758614|6.579033|0.301060|0.500000| |17.540373|8.848139|5.944087|4.317699|4.494056|3.552824|3.201287|3.505097|5.994859|4.975218|6.462408|6.325444|0.301650|0.302563|0.500000| |6.724702|8.974279|17.703891|8.391694|5.601837|4.128822|3.213579|3.057552|4.458214|3.615475|4.191067|5.614210|0.207824|0.146006|0.149385|0.500000| |4.306812|6.259487|8.855399|17.487225|8.755464|6.465520|4.338830|3.745670|4.861114|3.661771|4.182873|6.104505|0.113558|0.109067|0.102171|0.196838|0.500000| |4.189121|6.037191|8.773493|17.532107|8.755095|6.895638|4.510660|3.725896|5.029715|4.154793|4.338795|5.756106|0.110694|0.100258|0.105705|0.199754|0.303149|0.500000| |3.257618|4.350484|4.724893|7.170695|9.294471|17.634291|8.742873|5.389139|6.131886|4.614535|4.514413|5.432001|0.081895|0.084055|0.085531|0.108188|0.181089|0.204894|0.500000| |2.840582|3.493191|3.376378|4.181471|5.810034|8.983054|17.494651|8.969275|7.530733|4.709803|4.539832|4.691692|0.069867|0.077222|0.076536|0.079383|0.110781|0.109602|0.216606|0.500000| |2.999771|3.685372|3.527324|4.258513|5.967971|8.987731|17.488405|8.867087|9.040446|6.511909|5.233403|4.886953|0.073309|0.079005|0.083708|0.082750|0.104800|0.117076|0.209713|0.306019|0.500000| |3.602423|4.315298|3.723978|4.132415|6.034806|6.589309|8.850397|17.550871|12.615460|5.775604|6.881849|6.549771|0.084184|0.103187|0.096666|0.085617|0.107771|0.099794|0.138037|0.217269|0.173955|0.500000| |2.985027|3.436384|3.056481|3.373633|4.616760|5.469110|8.969824|17.558986|12.656558|6.034712|5.638108|4.704271|0.071363|0.083248|0.083807|0.072456|0.086532|0.086801|0.123252|0.221449|0.218807|0.304538|0.500000| |4.115305|4.459592|3.734960|3.652692|4.605133|4.454696|4.838982|5.626300|12.128343|17.687473|8.564266|5.350078|0.095581|0.104919|0.132383|0.089253|0.085685|0.097300|0.103311|0.106536|0.142876|0.127038|0.140324|0.500000| |4.121629|5.134359|4.582540|4.964202|6.916776|7.135723|7.266826|6.861447|11.889095|17.726993|8.682718|6.693288|0.096974|0.102338|0.121965|0.104568|0.110710|0.135257|0.156375|0.143185|0.224872|0.146247|0.154591|0.292596|0.500000| |6.902829|6.903260|4.768744|4.224332|5.391447|4.497333|4.477075|5.720699|12.361150|8.687517|17.665853|8.776903|0.138308|0.191008|0.219533|0.109518|0.100604|0.101992|0.100474|0.102195|0.113550|0.154288|0.130202|0.210355|0.171602|0.500000| |6.396508|8.964651|6.437743|6.256941|8.864953|6.288592|5.409928|6.247647|8.959179|5.579591|9.061386|17.432072|0.136810|0.187077|0.150707|0.134616|0.157355|0.131453|0.133453|0.127772|0.120722|0.205409|0.130310|0.122855|0.141447|0.211935|0.500000| 479.352322 -2547.294175 942.564100 -69.218630 -1194.596382 714.948594 -479.647788 2.000616 4071BFFFFFFFFFF8 418F1FF7B7FFFFF8 4126A2E2B45D1740 41119DA400000000 C02E000000000000 41B19AD9ED000001