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1.6838 1.6777 1.7506 2.2487 13.4897 13.3251 11.0438 6.3957 6.4245 6.3080 6.4820 6.8769 6.9075 6.9257 7.0804 7.0281 7.1241 7.1988 7.2373 8.7235 9.3137 9.6170 1.8364 2.4235 5.2528 0.4266 1.8922 0.5817 1.6532 9.5824 10.8150 2.6538 5.3497 63.2299 1.5916 0.8351 2.5257 0.5641 23.7129 16.2358 11.9401 196.7444 42.5179 48.8774 26.3252 23.1715 9.9118 122.4222 15.0299 24.9384 8.4180 41.8183 2.2013 24.3227 1.7024 6.7038 18.3787 19.2636 11.1772 6.9249 31.7511 92.6346 6.3423 48.2360 1.0167 4.1298 6.0999 4.8069 1.6735 5.1863 9.9268 10.1445 8.7507 5.7485 6.6223 2.4895 5.1882 1.2521 22.2293 8.5053 12.8667 463.0186 20.7028 41.4289 61.7401 71.6811 26.2953 52.7670 17.0706 14.1892 23.7024 52.2002 25.8098 58.2674 11.0882 20.7565 27.4221 0.9347 1.1985 4.6609 0.7428 3.9795 1.5121 1.2402 1.6604 0.7130 4.7335 1.8859 1.0733 4.1866 3.4586 5.4979 5.5087 3.2410 6.7669 6.5764 4.0564 6.7659 0.8224 4.2603 5.6385 3.1934 1.6716 5.0486 7.4723 4.8349 3.0262 3.3321 1.4496 3.6790 2.7673 6.9664 3.1358 4.1491 3.5417 5.1977 2.0884 16.0370 8.7748 15.1765 5.3230 4.6400 9.7887 2.3701 10.9504 1.9114 2.2628 4.5504 2.6142 5.7818 13.0602 15.3232 22.3392 3.7628 16.1654 58.9848 53.2607 57.5001 62.5895 133.0888 152.8009 87.2837 84.4430 62.6438 42.6673 79.1034 156.8283 69.2438 188.6473 63.1928 46.1725 23.2657 0.6028 0.7323 0.7500 0.6066 0.5924 0.7500 0.5667 0.7294 0.6201 0.6460 0.7144 0.3801 0.7079 0.3363 0.3832 0.1369 0.7080 0.1241 0.1864 0.2959 0.6485 0.3473 0.6777 0.4531 0.6966 0.4766 0.4635 0.3538 0.6867 0.7440 0.5862 0.3571 0.6360 0.7296 0.2646 0.7054 0.6269 0.7218 0.7147 0.4243 0.6154 0.7499 0.5437 0.4897 0.6713 0.5930 0.7472 0.5095 0.4367 0.6720 0.7407 0.6581 0.5429 0.7480 0.7371 0.5916 0.4890 0.3373 0.1725 0.2151 0.7236 0.2106 0.0354 0.1396 0.7333 0.7460 0.6188 0.6749 0.6040 0.2198 0.6190 0.1434 0.1854 0.2531 0.7500 0.7522 0.8455 0.8571 0.7551 0.7440 0.8571 0.7235 0.8435 0.7655 0.7850 0.8334 0.5508 0.8290 0.5033 0.5541 0.2409 0.8290 0.2208 0.3142 0.4567 0.7868 0.5156 0.8079 0.6236 0.8212 0.6455 0.6334 0.5227 0.8143 0.8532 0.7391 0.5262 0.7775 0.8437 0.4184 0.8273 0.7707 0.8384 0.8336 0.5958 0.7619 0.8571 0.7044 0.6575 0.8033 0.7445 0.8553 0.6750 0.6080 0.8039 0.8510 0.7938 0.7037 0.8558 0.8487 0.7434 0.6568 0.5044 0.2942 0.3540 0.8396 0.3480 0.0684 0.2450 0.8461 0.8545 0.7645 0.8059 0.7531 0.3604 0.7647 0.2508 0.3128 0.4039 0.8571 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 7 6 7 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 12.00000 14.00307 12.00000 14.00307 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 1266.29319 2172.61048 2790.37029 0.99999 -0.00434 0.00069 0.00435 0.99997 -0.00646 -0.00066 0.00646 0.99998 1 0.06840 0.03987 0.03104 1.42522 0.83068 0.64677 65.38 118.47 201.13 283.76 325.59 341.22 389.04 412.36 418.54 503.31 546.38 592.80 666.87 690.75 785.07 835.69 898.20 953.79 1073.41 1142.99 1183.09 1233.79 1260.85 1295.29 1309.34 1380.80 1416.41 1519.38 1528.32 1554.87 1604.21 1641.88 1652.46 1688.94 1701.47 1750.23 1753.74 1865.74 1894.26 1940.77 2013.37 2062.72 2067.08 2102.52 2161.78 2205.25 2206.96 2236.50 2239.87 2246.62 2258.68 2273.92 2342.17 2363.90 2365.94 2379.89 2645.25 2693.11 2699.22 2767.94 4553.57 4565.13 4616.17 4632.88 4673.14 4691.08 4732.82 4758.95 4766.43 4787.05 4811.38 4819.61 5401.00 5513.53 5555.40 0.255928 0.266953 0.267898 0.219257 -512.535524 -512.524498 -512.523554 -512.572195 1.631427D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1C=CN=CNCC=CC1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 33.536428 24.216665 16.039537 23.529227 10 6 7 8 2 |36.858105| |12.359020|36.858105| |7.716777|12.463623|36.858105| |5.363732|7.242314|14.381742|36.858105| |4.556989|5.975950|7.891889|13.572431|53.358707| |3.991354|5.440489|6.338072|8.452593|20.667068|36.858105| |3.416097|4.353322|4.526992|5.383511|11.253963|13.932965|53.358707| 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