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1.7288 1.7231 1.6973 1.8875 9.8722 2.2405 24.4504 6.3476 6.4488 6.3095 6.4368 6.4675 6.6325 6.8714 6.8997 6.8858 6.9709 7.1229 7.3591 7.6761 8.6095 9.3883 0.9146 3.0656 0.6002 0.7418 0.4252 1.6952 6.4454 2.9796 42.4150 6.6153 2.0554 6.7689 4.4416 2.9288 2.3864 6.6798 0.5984 3.2340 0.9490 17.8750 0.3471 26.6420 5.3890 9.7161 88.1640 72.3577 0.2695 1.9979 10.3291 1.4579 7.5263 10.7850 14.7947 0.3482 5.1170 12.4009 27.8016 14.4404 18.7716 10.7311 12.8436 6.5507 5.5842 4.1045 4.1739 3.3879 25.4230 21.1462 0.5855 11.9659 9.8146 23.3203 3.2426 0.4384 1.4611 2.7156 3.7903 18.1534 49.6837 175.9736 50.4460 21.0356 63.6487 35.5441 51.5673 38.2478 27.0316 43.8553 53.1003 37.8149 59.0720 17.5557 4.4150 3.5044 4.1483 1.8871 0.4786 1.4345 0.3021 0.4680 0.1379 3.5599 0.7721 1.2823 2.0314 2.7759 2.4050 6.1652 4.1461 0.8541 4.5677 4.0202 4.9527 2.0488 8.1860 2.1243 5.5526 13.7414 7.1740 8.0118 3.4480 4.6189 8.4229 5.1136 4.4971 9.8860 4.6701 5.9800 3.3632 14.8118 15.1399 7.3828 11.3383 10.1005 3.4908 4.9268 4.5802 18.7870 1.8107 2.1899 6.0130 5.5852 7.8126 11.4006 4.1843 6.0188 1.8879 28.9151 21.2143 16.3839 13.9325 6.8776 90.6067 6.3162 299.2669 65.2685 35.3245 79.9853 138.3801 209.8258 107.2466 109.2255 86.4538 79.1968 39.4589 103.5518 125.4921 69.9956 108.5321 57.2459 0.7451 0.7280 0.7454 0.6089 0.3942 0.7229 0.4298 0.5057 0.3488 0.7299 0.4265 0.4774 0.1559 0.6690 0.7499 0.3512 0.3913 0.7451 0.5185 0.6755 0.7051 0.6996 0.3757 0.6671 0.2126 0.4231 0.2382 0.3056 0.7118 0.5288 0.2973 0.5035 0.5839 0.4867 0.5021 0.4284 0.4605 0.2833 0.5635 0.6972 0.4991 0.7040 0.4591 0.7450 0.7257 0.5433 0.6401 0.4469 0.2938 0.7497 0.3505 0.7493 0.7258 0.5477 0.6803 0.7500 0.7424 0.2558 0.5165 0.3164 0.3241 0.7177 0.1100 0.1150 0.1430 0.2097 0.7308 0.7461 0.2216 0.7484 0.6206 0.3732 0.1703 0.1686 0.6965 0.8540 0.8426 0.8542 0.7569 0.5655 0.8392 0.6012 0.6717 0.5172 0.8439 0.5980 0.6463 0.2698 0.8017 0.8571 0.5198 0.5625 0.8539 0.6829 0.8063 0.8270 0.8233 0.5462 0.8003 0.3507 0.5946 0.3848 0.4681 0.8316 0.6918 0.4583 0.6698 0.7373 0.6548 0.6685 0.5998 0.6306 0.4415 0.7209 0.8216 0.6658 0.8263 0.6293 0.8539 0.8411 0.7041 0.7806 0.6177 0.4541 0.8569 0.5191 0.8567 0.8411 0.7078 0.8098 0.8571 0.8522 0.4073 0.6812 0.4807 0.4895 0.8356 0.1982 0.2063 0.2502 0.3467 0.8445 0.8546 0.3628 0.8561 0.7659 0.5435 0.2911 0.2885 0.8211 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 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 14.00307 12.00000 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 944.64141 3417.92117 3811.72848 0.99998 0.00104 0.00618 -0.00109 0.99997 0.00765 -0.00617 -0.00766 0.99995 1 0.09169 0.02534 0.02272 1.91050 0.52802 0.47347 19.23 74.34 122.82 163.36 266.92 324.63 348.99 377.68 439.40 484.82 512.77 651.44 699.67 760.23 814.62 940.17 1040.34 1124.59 1173.16 1240.80 1265.07 1287.33 1318.35 1417.06 1425.57 1439.56 1467.02 1492.81 1509.14 1584.01 1643.91 1645.34 1724.38 1742.29 1760.36 1771.32 1834.18 1850.84 1879.82 1886.51 1916.77 1932.09 1972.73 2006.28 2043.34 2083.88 2128.60 2136.75 2186.25 2204.81 2223.15 2260.59 2346.46 2346.94 2354.14 2362.46 2409.84 2612.18 2629.77 2793.27 4535.36 4592.67 4603.95 4611.04 4624.35 4670.01 4676.81 4690.76 4693.36 4710.73 4750.84 4864.81 4950.40 5365.10 5491.82 0.253831 0.265075 0.266019 0.214683 -512.542375 -512.531131 -512.530187 -512.581524 1.721851D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N=C1C=CCC1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 42.952865 21.293830 15.252331 24.072843 10 6 7 8 2 |36.858105| |12.576426|36.858105| |7.184775|12.364843|36.858105| |5.541893|9.127757|12.399117|36.858105| |7.556636|12.988079|9.082295|12.961495|53.358707| |5.693426|7.893387|5.733913|7.799399|18.484364|53.358707| |4.416544|5.391044|4.451625|6.059118|11.521718|20.651567|36.858105| |3.881650|4.468381|4.044256|5.437519|9.157393|10.439369|12.941558|36.858105| |3.127935|3.452086|3.161546|3.992190|6.310387|7.382658|8.319841|14.383055|36.858105| |2.919774|3.213496|2.860503|3.518445|5.592502|7.170410|7.872373|8.044395|12.633175|36.858105| |3.433579|3.949216|3.359268|4.223711|7.028818|10.704925|12.505552|7.861525|7.926524|12.340097|36.858105| |3.468088|3.787114|3.085808|3.606171|6.148711|8.994484|7.784758|5.395542|5.393033|7.631598|13.129918|53.358707| |17.528246|8.836653|6.312931|4.618299|7.524034|6.083241|3.582992|3.189403|2.658665|2.521314|2.929145|4.078996|0.500000| |17.547846|8.864424|5.366533|4.713992|9.153445|8.032414|4.644707|3.954058|3.250255|3.116316|3.708151|5.355214|0.300880|0.500000| |17.560099|8.854422|6.647915|5.276579|9.399582|6.857518|4.199710|3.965971|3.183254|2.870211|3.241735|4.350489|0.300003|0.301045|0.500000| |8.855548|17.506567|8.766866|7.372522|12.323011|10.371675|5.082011|3.995051|3.207035|3.123188|3.967836|5.351995|0.212185|0.212319|0.173307|0.500000| |5.726356|8.453549|17.609154|8.471356|8.567853|6.369255|3.731429|3.371115|2.742648|2.543025|2.976860|3.779071|0.156209|0.124854|0.143433|0.214948|0.500000| |6.830765|8.663403|17.584616|8.675083|9.806452|6.454544|3.947261|3.825203|3.023747|2.674580|3.022105|3.789049|0.169866|0.139496|0.203169|0.172937|0.299174|0.500000| |4.626707|7.255582|8.687452|17.521720|12.177854|10.132077|5.795084|4.884880|3.775561|3.489797|4.323968|4.994350|0.112273|0.114503|0.117799|0.197138|0.213181|0.172429|0.500000| |4.538937|6.298573|8.403337|17.573171|11.993842|8.415064|5.582891|5.730870|4.197796|3.516875|3.981032|4.497199|0.107216|0.109913|0.128307|0.145079|0.178360|0.210646|0.298784|0.500000| |4.082764|4.673556|4.458674|6.005441|9.640235|8.977128|8.473356|17.789047|8.888540|5.596366|5.522610|5.774857|0.092630|0.110930|0.121154|0.110671|0.100532|0.121972|0.139087|0.190743|0.500000| |2.774557|2.992100|2.818657|3.453790|5.239950|5.741368|5.723888|8.953104|17.714598|8.391217|5.545021|5.746851|0.066565|0.079282|0.079878|0.076898|0.068662|0.076616|0.090255|0.103487|0.205596|0.500000| |2.542657|2.811723|2.575454|3.149454|4.751604|5.875016|5.867832|6.045180|8.813799|17.536367|8.640465|8.158041|0.062183|0.074324|0.069363|0.076872|0.064800|0.066976|0.088807|0.088533|0.127895|0.201020|0.500000| |2.806041|2.971590|2.609214|3.081861|4.969566|6.185747|6.178040|6.251320|8.875849|17.548612|8.766859|10.319520|0.067735|0.084901|0.076916|0.080330|0.064749|0.068558|0.083926|0.084779|0.131553|0.197635|0.302148|0.500000| |3.122520|3.695286|3.264426|4.165537|6.395074|9.287659|9.000787|6.296773|6.309773|8.820362|17.468456|12.204281|0.075649|0.091303|0.081280|0.105947|0.082292|0.080495|0.125370|0.109260|0.132690|0.132652|0.226629|0.178573|0.500000| |3.903334|4.326885|3.384025|3.883431|6.769761|10.327834|7.476493|4.919214|4.561663|5.698151|9.446668|25.877440|0.093644|0.125115|0.096333|0.130113|0.084926|0.083024|0.111046|0.095291|0.112295|0.101558|0.131013|0.152798|0.213139|0.500000| |2.968103|3.217418|2.704040|3.114470|5.043322|6.881914|5.745491|4.387085|4.599403|6.688798|9.367367|25.878208|0.073137|0.092169|0.076325|0.093987|0.069007|0.068137|0.089594|0.080230|0.098863|0.104684|0.163327|0.191049|0.224812|0.327101|0.500000| 512.389534 -2620.465106 955.697373 -72.037728 -1224.415927 711.619718 -512.796210 2.000794 402FFFFFFFFFFFF8 419772B1FFFFFFFC 4130AC9555555552 40E3D40000000001 C038000000000001 418D075220000000