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1.6843 1.7188 1.6973 1.6962 2.1930 22.8317 19.7216 6.3482 6.4293 6.2864 6.3479 6.3848 6.8293 6.8557 6.8429 6.8695 6.8786 7.0400 7.1519 9.2451 8.6596 9.4284 0.2795 0.3047 1.7175 1.5801 0.5038 0.1516 0.1806 3.0521 7.4692 7.5414 8.3281 46.8734 1.6602 5.1918 7.0655 0.2917 3.2041 6.6931 7.8329 5.4040 4.2949 47.5113 45.7318 1.9312 5.9115 29.8578 25.6773 27.8799 143.2772 28.5893 8.8562 11.0250 28.7172 40.8656 17.7458 10.0786 27.1002 10.6311 14.2706 12.0234 11.8798 0.4050 5.6458 7.8025 1.2417 2.2456 7.8987 10.1133 3.4922 3.7782 5.2258 3.9758 4.3845 8.3062 0.3330 4.6140 7.4939 36.9298 15.4970 4.3236 10.1308 36.7333 103.0801 17.9515 62.0008 31.2482 29.2678 70.5054 5.3131 76.8979 31.2966 32.1982 64.2100 3.7516 9.2966 3.7141 0.9627 5.0643 5.0273 0.7135 0.7203 0.4830 0.7988 0.6583 1.3767 1.1001 2.3887 4.3987 4.6823 0.4578 8.2628 2.9114 1.5844 4.2358 1.6383 12.2689 2.3982 7.5130 11.2424 0.9049 1.9646 2.4231 1.4344 4.0948 2.7328 6.8222 5.0609 5.4309 2.4981 4.7416 3.6563 9.7293 3.3371 2.9589 4.0599 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0.5510 0.8534 0.8396 0.8316 0.7433 0.5530 0.5792 0.5168 0.8563 0.8030 0.8225 0.7132 0.7640 0.8025 0.6121 0.8566 0.8248 0.8511 0.8532 0.7587 0.8571 0.8178 0.8521 0.8567 0.8348 0.8567 0.8556 0.8510 0.7696 0.4675 0.4654 0.5239 0.7507 0.2145 0.7375 0.0949 0.8224 0.5710 0.6865 0.6022 0.4864 0.8509 0.8462 0.3753 0.2832 0.8115 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 1809.14201 1875.80943 3022.31562 -0.54147 0.84067 -0.00930 0.84064 0.54154 0.00796 -0.01173 0.00351 0.99993 1 0.04788 0.04617 0.02866 0.99757 0.96211 0.59714 117.21 162.86 201.52 242.05 325.89 344.70 370.51 377.01 430.95 482.18 500.31 526.72 563.15 621.16 658.13 744.57 800.41 872.76 913.51 967.56 1085.86 1158.68 1174.52 1236.44 1293.09 1333.34 1419.98 1477.55 1517.52 1520.14 1583.94 1614.66 1682.75 1704.71 1761.20 1800.49 1804.77 1849.16 1881.16 1902.29 1987.15 2005.03 2073.54 2117.79 2147.38 2201.05 2235.74 2241.05 2250.68 2260.21 2312.37 2351.83 2359.78 2362.35 2365.26 2375.37 2379.62 2655.26 2737.26 3464.60 4562.75 4570.81 4582.01 4605.20 4615.29 4672.38 4682.39 4692.65 4695.22 4711.54 4740.47 4772.05 5271.27 5380.20 5503.54 0.253292 0.264800 0.265744 0.216744 -512.510382 -512.498874 -512.497930 -512.546930 1.643468D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCN(C)N=C(C#C)C1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 30.616559 30.225622 16.107087 24.610261 7 6 7 5 2 |36.858105| |12.445717|36.858105| |7.569688|12.449606|36.858105| |4.868265|7.376804|12.491222|36.858105| |4.214098|6.101565|7.596499|13.003291|53.358707| |3.207981|4.185996|5.094004|7.874472|17.835266|36.858105| |4.090087|5.973847|5.928355|7.984341|18.546558|8.302137|53.358707| 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