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1.7240 1.7910 2.7079 4.9545 3.1795 9.4573 11.8270 6.3229 6.3341 6.4259 6.3364 6.8410 6.8059 6.9814 7.0595 7.0400 6.9563 7.6319 7.6745 8.9016 9.5889 9.8339 0.4289 1.5630 1.0210 2.0076 1.4503 1.8162 1.4762 1.3212 2.8900 5.6727 18.3019 47.8110 12.0488 2.9295 85.7400 38.7644 21.0194 9.1542 298.9176 30.8340 44.2677 7.4998 0.8754 0.6144 43.0490 15.6532 102.4469 11.4359 7.6686 0.9550 5.7535 5.1403 4.7091 15.4104 12.9823 0.7566 11.9427 57.0315 51.6266 163.7552 217.5297 163.4204 6.8243 24.7643 1.5613 13.7841 30.1399 1.3736 10.3839 4.7431 48.7480 2.8929 3.3070 4.9720 19.0574 224.9595 174.5907 319.5046 571.7220 122.6087 6.4477 92.2664 21.8073 48.4762 28.6516 90.8749 46.2827 35.6396 27.3391 9.9289 12.7955 10.9661 24.0260 25.6228 13.5000 3.5802 3.4352 6.6554 3.5930 2.4497 1.4438 1.8292 2.0430 0.9282 1.0371 3.5509 4.9281 1.5260 1.5392 1.9521 2.9723 2.9875 0.7032 10.7340 9.6804 4.6905 6.1480 8.1539 1.3758 12.8108 1.2659 8.7491 3.5659 1.8891 1.4006 1.8518 5.4649 2.1176 5.5023 7.6621 5.5302 3.0273 8.5666 9.7796 17.3365 5.2148 2.6801 11.3321 76.8695 11.5178 3.7032 13.6534 7.5135 24.3816 10.7828 10.0819 4.0218 23.2365 8.5819 18.3384 6.7142 108.5400 99.4373 51.8140 94.2865 16.3026 166.9557 53.9438 144.9625 32.1871 149.3086 76.0687 66.1356 78.0920 85.8366 95.0154 41.2914 134.7813 54.1488 67.7636 0.7076 0.7391 0.7472 0.7397 0.7361 0.7063 0.7074 0.7484 0.7469 0.6379 0.2230 0.5692 0.7500 0.7278 0.5730 0.5718 0.1219 0.4247 0.5113 0.1493 0.7477 0.6704 0.2700 0.2554 0.7169 0.5573 0.7491 0.7482 0.3285 0.5580 0.6666 0.6819 0.7108 0.7456 0.6626 0.1941 0.5556 0.5282 0.4164 0.6306 0.5597 0.3581 0.5366 0.3978 0.6027 0.6677 0.2537 0.3474 0.4253 0.4865 0.6720 0.7494 0.7276 0.7025 0.5987 0.4824 0.2483 0.2178 0.3806 0.1629 0.7283 0.2548 0.3321 0.0461 0.6202 0.3174 0.6885 0.6544 0.2610 0.1294 0.6935 0.1907 0.1439 0.1417 0.7426 0.8288 0.8500 0.8553 0.8504 0.8480 0.8279 0.8287 0.8561 0.8551 0.7789 0.3647 0.7254 0.8571 0.8425 0.7286 0.7276 0.2173 0.5962 0.6766 0.2599 0.8556 0.8027 0.4252 0.4069 0.8351 0.7157 0.8565 0.8560 0.4945 0.7163 0.7999 0.8109 0.8310 0.8542 0.7970 0.3250 0.7143 0.6913 0.5880 0.7735 0.7177 0.5273 0.6984 0.5692 0.7521 0.8008 0.4047 0.5157 0.5968 0.6546 0.8038 0.8567 0.8423 0.8253 0.7490 0.6509 0.3978 0.3576 0.5514 0.2802 0.8428 0.4062 0.4986 0.0882 0.7656 0.4819 0.8155 0.7911 0.4139 0.2292 0.8190 0.3203 0.2516 0.2483 0.8523 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 1041.32184 3390.69934 3949.97346 0.99997 -0.00771 -0.00149 0.00772 0.99996 0.00416 0.00146 -0.00417 0.99999 1 0.08318 0.02554 0.02193 1.73313 0.53226 0.45690 67.53 120.29 166.06 216.07 270.07 329.05 354.63 405.42 468.66 520.11 539.31 548.05 564.65 628.68 680.38 722.90 774.51 890.67 927.23 1038.29 1092.97 1107.92 1133.27 1218.23 1352.38 1373.22 1381.01 1418.78 1449.10 1525.95 1576.35 1602.85 1624.40 1656.92 1738.92 1761.68 1837.09 1852.42 1863.67 1914.27 1963.39 1986.27 2062.71 2068.41 2079.74 2170.04 2201.23 2217.02 2242.00 2251.12 2285.28 2356.32 2364.34 2371.13 2385.43 2424.12 2621.72 2662.23 2688.92 2741.55 4535.52 4543.64 4609.27 4626.70 4672.52 4681.03 4714.57 4744.80 4767.17 4790.09 4915.94 4957.31 5460.22 5590.79 5606.12 0.253460 0.265138 0.266082 0.215882 -512.591972 -512.580294 -512.579349 -512.629549 1.683716D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCN=C(NC=C)C=C1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 22.930374 43.020672 14.513466 24.282114 7 6 7 6 1 |36.858105| |12.379210|36.858105| |7.580431|12.424940|36.858105| |4.889502|7.384924|12.457632|36.858105| |4.243961|5.764104|7.709674|13.214080|53.358707| |4.409855|5.899394|6.444065|8.166685|20.576423|36.858105| |3.519040|4.231979|4.477906|5.271879|11.358905|13.746305|53.358707| |2.934129|3.405562|3.781569|4.511898|9.323424|7.773592|18.706761|36.858105| |2.520836|2.810730|3.032091|3.439888|6.329519|5.188510|10.801734|14.404222|36.858105| |5.271709|7.396913|6.243291|6.573187|10.485582|12.903720|10.948534|5.149623|4.002001|36.858105| |7.570705|12.537690|7.349387|6.372097|8.191481|7.473549|7.135278|3.872514|3.168384|14.233986|36.858105| |6.559986|7.888068|5.005368|4.423369|5.735721|5.041910|5.559507|3.162576|2.719805|8.095382|13.712671|53.358707| |17.555696|8.813840|7.113485|4.555198|5.208076|3.774325|4.184281|2.659491|2.306037|4.208420|5.515092|6.662960|0.500000| |17.599700|8.676635|5.486441|4.012420|4.876978|3.825808|4.311700|2.646205|2.318270|4.759060|6.850863|9.919463|0.301488|0.500000| |17.559642|8.782687|6.775298|4.604333|5.868535|4.597570|5.144286|3.145853|2.718014|5.314194|6.848972|7.907182|0.301337|0.302031|0.500000| |8.904032|17.463239|8.953817|6.483809|6.589917|4.810142|4.905103|2.984388|2.503406|5.912036|9.138840|9.987987|0.212307|0.213545|0.173760|0.500000| |6.791402|8.976038|17.527237|8.820692|7.729076|4.760706|4.891143|3.176542|2.627532|4.665201|5.502957|5.743184|0.207865|0.141504|0.160688|0.228943|0.500000| |7.260463|8.810983|17.550013|8.939126|10.195870|6.398477|6.376762|4.033752|3.243567|5.781650|6.275415|6.077808|0.190889|0.143849|0.211561|0.175531|0.303906|0.500000| |4.558440|7.102460|8.825140|17.456526|12.338054|7.095985|6.514572|4.036167|3.156867|6.587327|6.594814|6.437127|0.116814|0.109037|0.114641|0.196976|0.199973|0.175256|0.500000| |4.095663|5.512795|8.883429|17.584627|12.693589|5.963739|5.996419|4.099786|3.209141|4.815291|4.697897|4.842394|0.111920|0.095044|0.108079|0.143061|0.226628|0.203562|0.303451|0.500000| |3.447379|3.987798|3.966630|4.359178|8.234111|9.329047|26.091229|9.332303|7.317445|7.765757|5.143398|5.763500|0.082530|0.088381|0.104272|0.094666|0.089952|0.115444|0.113416|0.102173|0.500000| |2.899320|3.415396|3.997565|5.043218|10.747373|7.327616|12.595779|17.789994|9.085167|4.724014|3.706448|4.070780|0.074395|0.071738|0.085059|0.083993|0.094283|0.117816|0.121863|0.133093|0.180413|0.500000| |2.264141|2.499082|2.731351|3.096590|5.475800|4.206505|7.711103|9.155627|17.754745|3.325494|2.736261|3.236464|0.058492|0.057932|0.067349|0.062666|0.067189|0.081059|0.079050|0.082816|0.144312|0.217737|0.500000| |2.458903|2.692429|2.806415|3.083573|5.454190|4.672699|9.591830|9.037602|17.687082|3.889160|3.095778|3.714978|0.061977|0.063760|0.074105|0.066702|0.067762|0.083119|0.079958|0.078914|0.212659|0.172621|0.288366|0.500000| |4.317434|5.435283|4.618023|4.895803|7.831618|8.853048|10.415584|4.939747|4.037266|17.661685|9.252858|10.334598|0.097953|0.114827|0.122030|0.130674|0.102849|0.121859|0.140877|0.107414|0.238125|0.120300|0.092103|0.113615|0.500000| |4.905860|5.757467|4.151594|3.931490|5.319247|4.790122|5.567705|3.155231|2.751049|7.601753|9.393514|26.004804|0.108315|0.148584|0.127158|0.153506|0.098688|0.104960|0.118506|0.089519|0.121214|0.081585|0.066491|0.077787|0.237152|0.500000| |6.559489|7.558109|4.752497|4.120993|5.080948|4.201544|4.679521|2.770828|2.407408|5.987469|9.389803|26.007790|0.141860|0.219119|0.148956|0.228797|0.117434|0.114743|0.125042|0.094503|0.097075|0.074209|0.059461|0.066665|0.154448|0.320577|0.500000| 512.324391 -2608.650988 949.492899 -72.059978 -1218.893677 706.048237 -512.845439 2.001017 4010000000000002 4199B1272BFFFFFF 413245162AAAAAAA 4096500000000002 4020000000000000 4110693C00000000