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1.8844 2.1308 2.5274 1.7501 1.6862 1.6709 1.8745 15.0329 6.5445 6.3120 6.5127 6.7128 6.6311 6.8172 6.9854 7.0319 7.0154 6.9729 7.0646 7.1450 7.3768 8.9835 9.2751 0.4828 3.3276 0.6281 3.1381 1.6234 0.0217 2.3548 1.5493 11.9023 6.6598 7.3491 1.3630 29.3377 131.5548 7.2063 9.9469 12.6146 12.7602 20.4613 18.5837 11.8037 2.6023 55.0997 10.7632 2.6280 1.9871 10.0920 7.1773 31.6038 4.3290 2.0815 2.9308 13.1515 10.6364 17.2609 16.2025 5.0236 7.8136 28.7567 13.6412 0.2993 14.1429 4.9625 22.1442 0.2471 10.0357 30.9231 50.2189 6.7791 6.0390 3.9669 11.5677 21.8658 44.8940 29.8284 1.3923 4.3062 5.8632 0.9505 154.0465 23.1888 18.1508 42.0357 60.1048 23.7730 18.1053 60.5284 49.3311 39.2740 75.0154 37.6901 65.2484 40.1689 1.0555 14.3095 0.4343 0.5448 0.2684 0.6252 1.7894 0.1237 2.4345 2.4354 1.1347 3.0894 0.8258 0.5011 1.0061 2.4536 0.9384 6.1262 6.7183 7.9213 4.0833 5.7699 6.7663 4.5675 4.8180 7.7667 0.9439 1.8650 6.5827 0.6708 4.6691 11.7463 13.5546 9.3717 2.5475 4.8336 7.2241 3.0342 12.3517 9.4150 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0.8323 0.6984 0.5166 0.1047 0.7616 0.3718 0.8479 0.7238 0.3832 0.8187 0.8267 0.8259 0.7477 0.7985 0.8254 0.8529 0.8543 0.8502 0.8564 0.4707 0.8542 0.6241 0.8024 0.8571 0.8479 0.8571 0.8547 0.8173 0.8571 0.8233 0.8571 0.8486 0.2753 0.7246 0.0269 0.4528 0.2804 0.5609 0.5400 0.7162 0.8567 0.7031 0.3149 0.2955 0.6748 0.4709 0.4449 0.4495 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 7 6 7 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 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 836.02440 2829.72688 3223.47465 0.99992 -0.01268 0.00252 0.01276 0.99944 -0.03085 -0.00213 0.03088 0.99952 1 0.10360 0.03061 0.02687 2.15872 0.63778 0.55987 100.13 130.56 195.54 252.54 377.55 431.23 491.48 533.32 634.43 745.59 804.02 836.56 883.08 979.38 1049.25 1196.32 1281.82 1304.65 1320.85 1325.48 1342.75 1369.94 1397.45 1452.01 1480.15 1534.43 1545.08 1573.26 1587.79 1601.94 1623.56 1667.16 1670.06 1715.16 1733.49 1745.43 1777.58 1786.21 1822.13 1860.63 1949.25 1966.38 2012.28 2030.42 2055.00 2060.78 2074.29 2074.51 2129.05 2154.90 2178.11 2240.21 2253.33 2270.86 2298.26 2357.75 2361.91 2367.65 2408.48 2727.60 4606.02 4621.59 4639.74 4663.18 4683.39 4689.01 4720.83 4727.39 4730.06 4741.19 4760.01 4762.41 4860.08 5415.99 5499.17 0.258493 0.267825 0.268769 0.223301 -512.563675 -512.554344 -512.553399 -512.598868 1.525038D-04 MUNgauss RevisionA2.1 retrievium 01-Jan-2023 GDB_13 Smiles: CC1N=CNC1C1NC2CC1C2 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 20.591187 14.180976 38.797395 22.459325 11 6 7 8 3 |36.858105| |12.464521|36.858105| |7.824585|12.963516|53.358707| |6.012737|8.699622|20.694542|36.858105| |5.847214|8.197883|11.490648|13.743371|53.358707| |7.264086|12.238371|10.868366|8.422506|17.685244|36.858105| 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