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1.8520 1.6486 1.7340 1.8340 2.3528 11.6759 25.3589 6.2768 6.2982 6.3004 6.5355 6.8857 6.8932 6.8741 7.0028 7.0064 7.0440 7.1065 7.0739 7.1386 7.7784 9.2680 2.3727 0.9018 1.2492 0.2751 0.9845 0.3824 0.0795 2.6138 0.5904 1.5702 5.3798 0.8552 0.4347 0.6882 72.5521 49.1332 20.6673 117.6481 24.1368 50.7823 87.6073 18.8021 17.3242 21.0874 1.3427 10.4995 5.8349 5.9483 13.5355 0.9823 3.0547 0.6372 7.3026 35.9804 11.9905 99.1484 0.1587 45.6022 0.2776 2.9901 16.3058 40.3576 7.5742 42.3347 15.5838 7.7635 5.8488 4.6265 2.9457 95.6593 7.9597 8.5214 2.7043 7.9025 0.0484 5.3100 11.3302 19.1777 237.0774 316.9976 45.4338 45.4471 42.6607 31.7259 18.2614 65.1415 21.2719 17.8311 24.6197 18.0412 17.0834 16.8932 47.6611 1.6400 17.4132 2.0067 1.1544 2.7641 0.0518 0.2743 0.0921 0.5004 0.2201 0.4540 0.5004 0.1810 12.3832 1.6649 0.2736 1.0943 3.0326 8.3547 6.8883 3.3119 8.5276 0.9175 15.4122 1.1749 20.6322 22.3729 14.4293 9.7303 1.2401 8.8278 6.6829 7.3179 4.6990 9.6330 6.1138 1.1572 12.1821 0.0266 3.2457 0.0615 14.7316 19.6087 19.0442 17.1173 5.7222 7.2841 3.2626 2.4876 20.6344 2.7971 16.7565 14.9220 19.6075 11.2363 24.7455 16.3713 19.5733 15.9462 10.9185 169.8600 354.7206 5.5280 189.9511 316.9303 111.5118 57.7743 145.7772 127.8406 25.8233 81.4447 96.2502 65.4233 28.3089 79.7461 43.0921 178.4132 0.7498 0.5896 0.7447 0.6265 0.7273 0.7271 0.7413 0.6810 0.7420 0.7464 0.7289 0.1729 0.1879 0.6324 0.5244 0.7499 0.6487 0.5975 0.3179 0.7096 0.6720 0.4656 0.6125 0.7498 0.5246 0.7329 0.2229 0.5547 0.3610 0.5222 0.7495 0.7244 0.4358 0.3983 0.4436 0.1626 0.5153 0.5758 0.7488 0.4676 0.5663 0.2477 0.1801 0.7438 0.1207 0.7497 0.6845 0.4218 0.7499 0.4704 0.3724 0.6562 0.7499 0.6073 0.7496 0.6901 0.7361 0.6607 0.2651 0.3223 0.7324 0.0825 0.0640 0.1520 0.7493 0.7391 0.6744 0.7498 0.4814 0.6071 0.7490 0.7491 0.0687 0.2301 0.3128 0.8570 0.7418 0.8537 0.7704 0.8421 0.8420 0.8514 0.8103 0.8519 0.8548 0.8432 0.2948 0.3164 0.7748 0.6880 0.8571 0.7869 0.7480 0.4824 0.8302 0.8038 0.6354 0.7597 0.8570 0.6882 0.8459 0.3645 0.7136 0.5304 0.6861 0.8568 0.8402 0.6070 0.5697 0.6146 0.2797 0.6801 0.7308 0.8564 0.6372 0.7231 0.3971 0.3052 0.8531 0.2154 0.8570 0.8127 0.5933 0.8571 0.6398 0.5427 0.7924 0.8571 0.7557 0.8569 0.8166 0.8480 0.7957 0.4191 0.4875 0.8455 0.1524 0.1203 0.2639 0.8567 0.8500 0.8055 0.8570 0.6499 0.7555 0.8565 0.8565 0.1286 0.3741 0.4765 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 7 6 6 7 6 6 6 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 14.00307 12.00000 12.00000 14.00307 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 920.63480 4118.37931 4294.48216 1.00000 0.00109 -0.00194 -0.00112 0.99993 -0.01195 0.00193 0.01195 0.99993 1 0.09408 0.02103 0.02017 1.96032 0.43822 0.42025 32.30 141.05 148.99 179.93 243.23 246.95 248.93 319.72 345.03 418.93 464.51 517.50 568.13 622.66 788.92 825.19 844.67 892.90 946.56 1041.32 1140.56 1216.30 1285.79 1318.38 1371.94 1393.16 1488.83 1558.04 1573.67 1593.03 1607.74 1662.12 1668.40 1686.51 1700.21 1780.08 1808.80 1845.06 1863.76 1895.10 1907.58 1943.48 2001.37 2103.86 2127.74 2180.02 2251.72 2253.28 2265.19 2305.13 2326.29 2334.03 2343.40 2351.44 2352.57 2365.82 2370.04 2390.96 2624.14 2783.13 4607.35 4608.67 4612.54 4635.67 4684.23 4686.71 4689.75 4729.21 4732.00 4749.28 4760.75 4779.04 4795.06 4989.59 5497.49 0.250864 0.262968 0.263912 0.211776 -512.551727 -512.539624 -512.538680 -512.590816 1.748650D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1C(C)N1N=C1CNC(C)=C1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 19.794330 17.059392 46.803837 25.095466 9 6 7 6 3 |36.858105| |12.624812|36.858105| |7.182004|12.918678|36.858105| |5.903918|7.182570|12.624546|36.858105| |7.515475|13.117495|13.120024|7.516076|53.358707| |5.207700|7.999855|8.000730|5.207854|18.344792|53.358707| |4.256137|5.553153|5.538332|4.241221|11.614194|20.607345|36.858105| |3.256770|4.021231|4.015512|3.249913|7.050184|10.702717|12.534272|36.858105| |2.891367|3.342794|3.301833|2.833857|5.718174|7.334600|8.141890|13.040698|53.358707| |3.148339|3.550260|3.521884|3.105198|6.330528|7.405671|8.410267|8.256312|18.655365|36.858105| |2.680292|2.878079|2.857147|2.643503|4.844187|5.247828|5.103064|5.126990|10.458620|12.747807|36.858105| |3.964052|4.620027|4.598868|3.934625|9.207648|10.407046|13.051147|7.998205|11.396828|14.253304|7.473203|36.858105| |17.533097|8.869793|6.033959|5.304988|7.572545|5.770844|3.507429|2.818852|3.417506|2.679068|2.325751|3.248947|0.500000| |17.544093|8.897357|5.465980|4.524721|8.718796|6.714679|4.234456|3.301306|4.063458|3.246115|2.777576|4.016657|0.301149|0.500000| |17.602125|8.824840|6.707262|6.486712|9.579403|6.436499|4.064238|3.093029|3.841474|3.170188|2.753887|4.026702|0.300826|0.302091|0.500000| |8.711084|17.682237|8.844477|5.411227|12.171545|10.588943|5.320786|4.106608|4.517055|3.368165|2.721058|4.195391|0.206811|0.210497|0.171768|0.500000| |5.411012|8.844541|17.681890|8.710590|12.172510|10.589877|5.299658|4.096693|4.430530|3.329478|2.692809|4.169908|0.136123|0.123305|0.136901|0.224326|0.500000| |6.487176|6.708059|8.824925|17.602297|9.580029|6.436637|4.054897|3.088801|3.788825|3.138435|2.725135|4.004495|0.156187|0.137030|0.229103|0.136912|0.171764|0.500000| |4.524566|5.465782|8.896303|17.542953|8.718631|6.714245|4.210840|3.289755|3.929071|3.171870|2.713362|3.968128|0.113579|0.103186|0.137022|0.123299|0.210456|0.302089|0.500000| |5.304954|6.034478|8.869396|17.533229|7.572952|5.771011|3.498042|2.813862|3.359581|2.649051|2.298625|3.230676|0.145754|0.113581|0.156174|0.136129|0.206802|0.300835|0.301160|0.500000| |3.204283|3.934853|3.753578|2.996272|6.395341|9.527095|8.789409|17.614457|12.267609|6.101300|4.260282|5.975321|0.078091|0.091887|0.082383|0.117280|0.107861|0.078977|0.082400|0.073644|0.500000| |2.956811|3.672440|3.878287|3.200464|6.338574|9.221679|8.863501|17.545692|12.254964|6.419725|4.451522|6.254968|0.072493|0.081267|0.078621|0.104049|0.114339|0.082693|0.092480|0.077649|0.300907|0.500000| |2.523478|2.882602|2.902153|2.552227|4.798719|5.945072|5.962104|9.051560|25.988801|9.355544|7.105933|6.150445|0.061939|0.071785|0.068841|0.079730|0.080590|0.069379|0.073160|0.062558|0.195741|0.225698|0.500000| |2.388524|2.583521|2.626258|2.463926|4.299387|4.691163|4.428688|4.690057|9.290475|8.922358|17.523925|5.859043|0.058454|0.067782|0.068123|0.068292|0.069945|0.069726|0.071446|0.060056|0.108190|0.120688|0.202883|0.500000| |2.765716|2.896597|2.882256|2.738446|4.865622|4.983477|4.637827|4.291212|7.660998|8.919042|17.612143|7.025024|0.066381|0.079343|0.080844|0.074489|0.073983|0.080209|0.078029|0.065830|0.101111|0.105605|0.143151|0.300844|0.500000| |2.531990|2.675114|2.589914|2.380618|4.343180|4.717247|4.436753|4.635981|9.411492|8.955407|17.554331|5.887820|0.061544|0.074253|0.071439|0.071398|0.068112|0.068209|0.066884|0.058335|0.113674|0.110236|0.180995|0.301885|0.299871|0.500000| |4.345128|4.803856|4.786830|4.317353|9.576610|8.856566|8.467372|5.575373|7.853373|8.846672|6.521728|17.835094|0.096978|0.120966|0.129237|0.114987|0.114499|0.128555|0.119734|0.096527|0.126676|0.131351|0.129573|0.143654|0.198668|0.145292|0.500000| 512.361190 -2584.832143 937.759009 -72.026447 -1206.738391 693.935794 -512.802598 2.000862 404FFFFFFFFFFFF9 4193F91577FFFFFB 412C67F105B05AFF 40C05C0000000002 C02FFFFFFFFFFFFF 4167AF489FFFFFFF