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165.12660 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 |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| 83.3212 169.0789 211.3200 244.1814 260.2878 281.9088 291.6352 318.7463 349.2273 352.8412 363.0950 471.3761 481.4016 539.1077 559.6420 589.9283 614.0327 667.8785 758.3635 796.9035 849.3375 890.7724 917.5078 959.2092 982.3237 990.9854 1014.9882 1039.4529 1081.3871 1107.7650 1121.7977 1122.7143 1163.1147 1184.8919 1199.2423 1215.0016 1252.5916 1259.0520 1292.5997 1314.7005 1331.2396 1366.2584 1408.8594 1440.2409 1464.7741 1479.7301 1506.7603 1521.8664 1557.9029 1562.8701 1572.4152 1586.1050 1603.8032 1637.5777 1641.9587 1651.9290 1660.5228 1837.9186 1867.2007 1876.6163 3133.6967 3145.8045 3202.1626 3207.0080 3238.4463 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1.6598 1.6902 1.6893 1.7192 2.1997 15.3469 14.1421 6.2470 6.3181 6.2657 6.2895 6.7199 6.8939 6.9171 6.9585 6.9883 7.0563 7.2848 7.4440 8.5359 9.2727 9.1718 0.2166 0.8917 3.5127 20.8777 20.8105 0.3994 3.7748 1.3917 1.9493 0.5402 5.3903 2.0014 4.7156 2.2175 11.9599 8.8952 3.1056 11.9683 2.6656 15.5444 16.6852 23.9062 92.6286 36.8324 134.3105 16.1857 6.3242 8.2593 14.1358 28.0923 1.2299 2.8760 10.0999 3.7661 6.6986 10.8631 2.9747 21.8238 13.0135 0.9501 18.1480 15.5134 8.8034 4.8390 8.7859 9.7985 2.8693 5.4770 3.0982 5.1272 4.6391 0.3482 20.2083 3.4286 1.8086 4.8840 3.1465 46.3050 9.7173 3.2807 4.5896 52.9221 15.4350 44.0695 6.4432 38.7935 41.9503 41.2270 47.9441 21.4290 33.5155 20.0614 0.3868 0.0762 6.4018 0.1142 2.3993 0.4959 0.4111 0.5211 0.1846 0.9128 1.2811 3.1539 0.4443 1.4845 4.1335 1.8748 2.3208 8.7040 4.5952 2.4560 4.3214 4.5286 7.2887 2.8447 2.3616 3.2746 3.3434 4.6079 2.8246 9.8281 7.3005 6.3296 3.7065 4.4837 5.6492 4.9861 2.1903 3.0743 4.7809 1.5873 9.1382 9.2497 9.2593 1.6581 3.9273 7.4613 4.7874 2.0122 4.2488 2.0360 1.5481 1.8695 1.9497 1.4323 4.6089 4.5136 21.1660 17.4207 4.2786 6.6053 4.8381 14.7540 42.9353 106.9246 6.2864 5.7756 178.7312 67.5142 58.1429 33.3787 65.3958 53.8342 79.2373 137.7543 146.5140 104.5428 65.8023 100.4398 0.7488 0.7498 0.7135 0.5494 0.7365 0.7119 0.4405 0.6637 0.4885 0.7115 0.6376 0.4967 0.3390 0.1734 0.1827 0.4687 0.3430 0.4367 0.0384 0.5877 0.7465 0.7361 0.6755 0.7327 0.4776 0.7389 0.4279 0.4347 0.2915 0.6820 0.5391 0.7308 0.4727 0.7470 0.6834 0.4748 0.7487 0.7019 0.6120 0.5384 0.5568 0.6120 0.6468 0.7299 0.6557 0.3400 0.7204 0.7065 0.5020 0.7428 0.7479 0.7499 0.5391 0.7451 0.7454 0.6726 0.7381 0.7180 0.7473 0.1232 0.2837 0.2235 0.3095 0.0087 0.4094 0.6096 0.7466 0.6408 0.7459 0.5176 0.2267 0.2945 0.1244 0.7492 0.3029 0.8563 0.8570 0.8328 0.7092 0.8482 0.8317 0.6116 0.7978 0.6564 0.8314 0.7787 0.6637 0.5064 0.2955 0.3090 0.6382 0.5108 0.6079 0.0739 0.7403 0.8548 0.8480 0.8063 0.8457 0.6464 0.8499 0.5993 0.6060 0.4514 0.8110 0.7005 0.8444 0.6420 0.8552 0.8119 0.6439 0.8563 0.8249 0.7593 0.6999 0.7153 0.7593 0.7855 0.8439 0.7920 0.5075 0.8375 0.8280 0.6685 0.8524 0.8558 0.8570 0.7006 0.8539 0.8541 0.8042 0.8493 0.8358 0.8554 0.2194 0.4420 0.3653 0.4727 0.0173 0.5810 0.7575 0.8549 0.7811 0.8544 0.6821 0.3697 0.4549 0.2213 0.8566 0.4649 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 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1087.83173 2292.97286 2932.68602 0.99973 0.02138 -0.00897 -0.02139 0.99977 -0.00049 0.00896 0.00068 0.99996 1 0.07962 0.03777 0.02953 1.65903 0.78707 0.61539 119.88 243.27 304.04 351.32 374.50 405.60 419.60 458.60 502.46 507.66 522.41 678.21 692.63 775.66 805.20 848.78 883.46 960.93 1091.12 1146.57 1222.01 1281.62 1320.09 1380.09 1413.34 1425.81 1460.34 1495.54 1555.87 1593.83 1614.02 1615.34 1673.46 1704.80 1725.44 1748.12 1802.20 1811.49 1859.76 1891.56 1915.36 1965.74 2027.03 2072.19 2107.48 2129.00 2167.89 2189.63 2241.47 2248.62 2262.35 2282.05 2307.52 2356.11 2362.41 2376.76 2389.12 2644.35 2686.49 2700.03 4508.69 4526.11 4607.20 4614.17 4659.40 4690.49 4696.92 4711.33 4718.01 4774.96 4830.72 4884.09 5342.59 5460.00 5469.26 0.255898 0.266094 0.267038 0.220988 -512.552071 -512.541874 -512.540930 -512.586980 1.544525D-04 MUNgauss RevisionA2.1 retrievium 09-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2C=CC1(C)N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 23.785229 34.747005 14.283653 22.769561 9 6 7 7 2 |36.858105| |12.436811|36.858105| |7.504057|12.538795|36.858105| |6.160943|7.368257|13.063328|53.358707| |4.300338|5.159577|8.375927|18.473940|53.358707| |4.000274|5.200642|8.375333|11.953843|20.590848|36.858105| |4.932597|7.637815|12.569353|11.414081|11.308708|12.629198|36.858105| 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|3.470679|4.744298|5.545188|5.821266|6.185340|6.281989|8.486905|17.691181|9.130025|5.411444|4.348042|5.979307|0.087744|0.086863|0.091933|0.126836|0.150460|0.100350|0.169207|0.192424|0.500000| |3.981771|5.392021|5.011306|4.971334|4.675918|4.051795|5.576541|9.194293|17.652743|8.641982|6.876987|9.691875|0.093698|0.105309|0.105615|0.137362|0.141311|0.090313|0.102241|0.137288|0.221151|0.500000| |6.038289|6.712066|6.283875|6.089927|5.235405|3.990771|4.890686|5.383195|6.819932|8.663404|17.560412|7.548733|0.128750|0.147497|0.198144|0.137252|0.226220|0.121855|0.095185|0.112927|0.121851|0.165280|0.500000| |7.040813|6.607799|4.982197|5.186935|4.315123|3.214471|3.963154|4.239149|5.546714|8.718500|17.561165|9.528484|0.140100|0.206098|0.217704|0.142746|0.149393|0.104674|0.077512|0.099865|0.097965|0.141633|0.300987|0.500000| 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