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1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 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 1.00783 1.00783 1.00783 1297.54715 2609.43463 3376.47092 0.99989 0.01462 -0.00398 -0.01459 0.99986 0.00863 0.00411 -0.00857 0.99995 1 0.06675 0.03319 0.02565 1.39089 0.69162 0.53451 79.01 109.86 148.17 179.88 243.01 323.63 340.06 377.67 431.10 439.03 448.01 542.47 558.67 588.64 642.64 712.57 812.32 869.21 892.22 981.22 1121.00 1241.47 1285.11 1319.88 1424.11 1432.57 1484.10 1507.52 1538.74 1542.41 1560.72 1571.47 1605.81 1645.52 1657.12 1713.12 1746.11 1766.31 1800.59 1862.07 1882.90 1919.22 1943.18 2036.43 2069.19 2097.63 2122.92 2135.32 2165.74 2178.74 2212.56 2226.38 2253.05 2254.72 2263.52 2293.26 2300.99 2349.75 2362.31 2365.06 2369.19 2375.37 2381.17 2389.26 2696.04 2773.14 4570.37 4590.67 4598.05 4607.54 4631.95 4643.87 4654.64 4657.49 4679.35 4687.60 4690.54 4703.48 4719.96 4737.74 4750.89 4778.61 4797.29 4901.01 0.290338 0.302351 0.303296 0.252385 -497.715381 -497.703368 -497.702424 -497.753334 1.707530D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCN=CN(CC=C)C1C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 25.782662 37.564429 15.334812 24.580705 7 6 7 5 2 |36.858105| |12.420910|36.858105| |7.557153|12.444683|36.858105| |4.877767|7.401222|12.465319|36.858105| |4.072724|5.877494|7.454755|13.128424|53.358707| |4.120971|6.005676|6.188182|8.061814|20.724428|36.858105| |4.963167|7.653875|6.177867|6.562675|10.862534|13.697583|53.358707| |3.913639|5.153892|4.224363|4.466762|7.208168|7.890017|17.802045|36.858105| |3.421917|4.126579|3.497560|3.558461|5.772305|5.855526|10.293885|12.617672|36.858105| |3.159539|3.566302|2.983321|2.939618|4.518415|4.218684|7.210869|7.610946|14.447144|36.858105| |7.480222|12.367967|7.416552|6.057630|8.375998|7.686536|17.636466|7.631610|6.058906|4.898660|36.858105| |6.114702|7.384628|6.076923|4.963577|7.326701|6.337927|10.385627|5.639583|5.601502|4.672666|12.402455|36.858105| |17.550778|8.805427|6.817910|4.580852|4.997968|3.585827|5.616823|3.355631|2.922225|2.721784|5.477326|4.594213|0.500000| |17.530927|8.732517|5.480436|4.021769|4.835773|3.750338|6.399276|3.971699|3.540517|3.393453|6.977110|5.682819|0.302028|0.500000| |17.557359|8.709143|6.910575|4.489976|5.278605|3.869882|6.031642|3.534894|3.241343|3.005700|6.530570|6.518195|0.302736|0.301443|0.500000| |8.946932|17.509830|8.956083|6.962442|7.391305|5.602898|9.941232|5.272012|3.983852|3.477984|9.028467|5.490098|0.219088|0.209844|0.173514|0.500000| |7.167716|8.914364|17.513125|8.982019|7.565454|4.669035|6.390618|3.501929|2.951857|2.594798|5.464197|4.655034|0.212636|0.143489|0.180432|0.214087|0.500000| |6.776342|8.789813|17.532041|8.845881|9.273918|5.702674|7.402092|3.860241|3.389725|2.907087|6.713050|6.740617|0.164133|0.139744|0.202566|0.174110|0.304491|0.500000| |4.625397|6.919231|8.900501|17.486359|12.532284|7.064755|8.672086|4.571603|3.486222|2.910474|5.575392|4.281246|0.124705|0.109499|0.112714|0.214559|0.213755|0.173997|0.500000| |4.114499|5.481818|8.932163|17.581599|12.692783|5.945441|6.573403|3.600731|3.005807|2.539850|4.579460|4.080479|0.111839|0.095145|0.109152|0.144448|0.225484|0.211506|0.303663|0.500000| |3.399073|4.536957|4.621434|5.729205|13.058065|17.592299|12.430415|7.522893|6.289176|4.382134|5.801171|5.357628|0.083315|0.088401|0.090543|0.119632|0.103121|0.124175|0.145384|0.131496|0.500000| |4.037683|5.120394|3.975159|4.041507|5.986646|5.832944|12.524374|17.567631|8.939425|7.285926|6.996771|4.949600|0.097039|0.118600|0.098163|0.154746|0.094535|0.098881|0.119250|0.091584|0.148896|0.500000| |3.333065|4.320676|3.807031|4.301435|7.158335|7.607116|12.595027|17.554745|8.953874|6.046754|5.625848|4.460412|0.082198|0.092382|0.084313|0.126213|0.089626|0.096321|0.125765|0.098530|0.224267|0.304995|0.500000| |3.159296|3.792490|3.399022|3.523576|5.981427|6.048192|9.080793|8.618476|17.654931|9.188331|5.383339|5.555847|0.075503|0.088471|0.085455|0.099184|0.079360|0.094210|0.093187|0.084101|0.199291|0.171953|0.205315|0.500000| |2.805352|3.074288|2.649030|2.601862|3.993726|3.607055|5.769939|5.462952|9.091301|17.714165|4.051978|4.148731|0.067810|0.083259|0.075876|0.082225|0.064735|0.073127|0.070764|0.063698|0.106040|0.143476|0.130303|0.219116|0.500000| |3.217461|3.554733|2.897301|2.818408|4.178653|3.799048|6.661828|6.907649|9.086912|17.685156|4.692481|4.222580|0.077591|0.098798|0.083249|0.099037|0.071120|0.077072|0.079105|0.067658|0.105682|0.218814|0.154048|0.173733|0.289251|0.500000| |7.088365|8.992913|5.497986|4.645930|6.350287|5.742502|12.728857|7.749191|6.403857|5.641575|17.571210|8.958489|0.145844|0.218434|0.165828|0.221158|0.124676|0.139290|0.126329|0.102911|0.132449|0.229653|0.152065|0.145503|0.125176|0.159841|0.500000| 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