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1.6801 1.7179 1.7427 1.6910 1.7142 22.6426 51.0831 6.3208 6.3176 6.6438 6.4640 6.3381 6.3801 6.6900 6.6776 6.9721 7.0471 6.9248 7.0720 7.0792 7.1310 7.2356 1.6895 1.3895 4.1809 3.3379 2.0040 5.8456 1.6723 0.5303 1.2596 1.9580 2.6974 2.7757 1.0123 0.4658 2.2543 9.4530 5.6219 2.5020 2.4826 1.6466 4.5877 5.5967 1.9239 3.6450 3.1625 2.3372 14.9364 5.1029 3.9607 21.4963 13.5450 6.5505 2.1065 10.0052 13.7198 19.2706 8.6564 63.6618 10.1408 10.1005 40.8258 1.7594 18.0785 5.4740 2.6283 4.8016 8.6369 0.7414 0.9355 0.8955 0.6298 3.3296 3.2695 16.4106 5.2870 2.0360 4.2656 4.6822 7.0338 10.4029 33.2869 59.3203 19.3909 37.9264 44.0398 13.6279 18.3458 30.9802 45.3822 12.9554 41.9967 24.7744 36.7548 19.4067 20.0225 0.0672 0.1207 1.4111 0.4205 1.3913 1.3408 0.7197 0.8991 0.3723 0.3067 0.3398 2.2863 1.0996 2.8259 4.3607 1.9058 3.6454 1.7094 1.0000 2.9240 5.2696 10.6267 2.6911 2.8558 2.1296 1.8017 3.3529 7.7808 5.2036 4.0288 2.4119 2.8599 4.5433 2.3658 7.3136 4.0740 1.6152 2.6959 4.2479 8.1503 6.0830 5.6256 4.5030 4.1236 0.3470 0.7509 1.2842 4.6889 7.7780 7.4622 42.9583 14.0818 21.0549 12.5448 6.0939 3.5466 10.4803 9.6949 55.0414 74.3090 68.1145 63.6708 78.6270 107.0808 150.4750 86.4240 92.4556 132.6174 78.5826 54.8186 53.2454 70.4752 35.9224 46.2548 67.5826 0.6870 0.7076 0.7487 0.3885 0.7489 0.7084 0.5471 0.7155 0.7466 0.3051 0.3890 0.3725 0.2269 0.6140 0.4986 0.6336 0.3288 0.4199 0.4773 0.3905 0.1061 0.0197 0.3544 0.5764 0.6788 0.6319 0.5130 0.7039 0.6305 0.6908 0.2770 0.7116 0.6160 0.6997 0.4165 0.6441 0.5061 0.3813 0.7139 0.5373 0.4915 0.7455 0.7495 0.2493 0.7117 0.4918 0.6050 0.5845 0.7486 0.7179 0.7252 0.7499 0.7499 0.7395 0.6964 0.2010 0.7498 0.7264 0.3127 0.2589 0.1455 0.1256 0.6312 0.2464 0.0561 0.0312 0.5690 0.0918 0.7339 0.6781 0.2241 0.7491 0.7429 0.7444 0.7084 0.8145 0.8288 0.8563 0.5596 0.8564 0.8293 0.7073 0.8341 0.8549 0.4675 0.5601 0.5428 0.3699 0.7608 0.6654 0.7757 0.4949 0.5914 0.6462 0.5617 0.1918 0.0387 0.5233 0.7313 0.8087 0.7744 0.6781 0.8262 0.7734 0.8172 0.4339 0.8315 0.7624 0.8233 0.5881 0.7835 0.6721 0.5521 0.8330 0.6990 0.6591 0.8542 0.8568 0.3991 0.8316 0.6593 0.7539 0.7378 0.8563 0.8358 0.8407 0.8571 0.8570 0.8502 0.8210 0.3347 0.8570 0.8415 0.4764 0.4113 0.2540 0.2231 0.7739 0.3953 0.1063 0.0605 0.7253 0.1682 0.8465 0.8082 0.3661 0.8565 0.8525 0.8535 0.8293 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 7 7 6 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 14.00307 14.00307 12.00000 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 974.96663 2876.58414 3350.51715 0.99994 -0.00072 0.01107 0.00064 0.99997 0.00732 -0.01107 -0.00731 0.99991 1 0.08884 0.03011 0.02585 1.85108 0.62739 0.53865 80.42 130.25 210.88 243.94 258.26 304.64 315.46 356.23 373.84 405.55 466.91 536.28 560.49 626.21 678.85 725.06 761.50 858.16 889.41 915.08 1026.73 1048.01 1200.42 1254.20 1367.33 1436.22 1472.64 1515.71 1523.64 1591.17 1627.93 1683.26 1711.10 1788.09 1800.33 1816.36 1840.09 1901.73 1946.96 1972.48 2006.41 2043.13 2077.50 2175.47 2194.35 2231.37 2251.08 2259.64 2316.21 2333.33 2342.37 2351.19 2357.40 2359.89 2368.41 2370.65 2374.35 2394.14 2796.03 3756.52 4574.64 4593.56 4605.75 4612.04 4629.15 4645.55 4657.69 4673.24 4717.93 4731.45 4734.04 4746.78 4747.40 4763.93 4795.65 0.251461 0.263394 0.264338 0.214048 -512.596167 -512.584233 -512.583289 -512.633579 1.686735D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN(C)C(C)(CC1)C#N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 39.104547 22.294199 14.774104 23.440854 6 6 7 4 2 |36.858105| |12.493439|36.858105| |7.425628|12.602941|36.858105| |6.831200|7.975668|15.166208|53.358707| |4.582797|5.161333|8.248010|18.794836|53.358707| |4.041828|4.089528|5.466628|11.232786|17.860883|36.858105| |3.743365|4.467347|6.888820|10.718506|17.750255|7.660208|36.858105| |3.506837|4.090800|5.685089|8.274624|10.291715|6.213247|12.359351|36.858105| |3.764031|4.903875|7.617188|9.246476|10.745749|5.044680|12.379652|7.457358|36.858105| |4.839083|7.411189|12.617290|10.585939|9.103711|4.504411|7.593955|6.189927|12.506172|36.858105| |2.965284|3.365661|4.590927|7.091272|10.872114|6.510230|12.816041|7.768707|7.826132|5.028397|36.858105| |2.541290|2.818436|3.628185|5.500346|7.647460|5.176793|7.268737|5.573196|5.602154|3.935173|16.785830|53.358707| |17.583209|8.793518|6.705656|9.286198|6.382200|4.369021|3.812131|3.738395|3.626957|4.494797|3.006501|3.499142|0.500000| |17.594779|8.797174|6.704532|9.446551|6.469926|4.271441|3.698889|3.320952|3.671395|4.453063|3.005125|3.532589|0.302639|0.500000| |17.550955|8.851110|5.463951|6.719276|4.954910|3.291531|3.115827|2.978104|3.191802|4.037896|2.549274|3.032029|0.300899|0.300860|0.500000| |8.841157|17.489251|8.989290|8.322880|5.990901|3.602307|4.105511|4.034862|4.529975|6.925262|3.122258|3.588648|0.210048|0.172934|0.214231|0.500000| |8.847370|17.493500|8.996992|8.448791|6.069294|3.551094|3.969356|3.529595|4.618961|6.777954|3.122810|3.626540|0.172945|0.210475|0.214115|0.305489|0.500000| |4.271062|4.062346|5.089407|10.416733|12.600824|17.642023|5.646579|4.675699|4.273498|4.018976|4.999745|5.773975|0.127212|0.132449|0.096301|0.096931|0.099273|0.500000| |4.026930|3.987289|5.099219|9.765842|12.185394|17.509883|6.612383|6.597573|4.483810|4.211890|5.461728|6.069337|0.127513|0.113534|0.091817|0.101049|0.093801|0.301033|0.500000| |3.303076|3.385736|4.383266|7.996268|12.456778|17.616529|7.070625|5.730460|4.675689|3.928323|7.497583|8.642332|0.097251|0.096753|0.077298|0.084679|0.084426|0.301409|0.299305|0.500000| |4.049152|4.812329|6.612220|9.071532|9.438754|5.702850|8.781235|17.597198|6.658017|6.785663|5.606199|5.847038|0.122874|0.102340|0.094531|0.136733|0.110184|0.125655|0.177548|0.136189|0.500000| |3.038575|3.577013|4.698677|6.389567|7.536976|4.671915|8.772794|17.572223|6.936371|5.610880|6.955953|7.354777|0.088332|0.079712|0.073682|0.100629|0.088530|0.103684|0.134485|0.126289|0.300467|0.500000| |3.217217|3.543272|4.635671|7.176324|9.122775|6.692093|8.739552|17.600827|5.452463|4.670330|7.150152|7.543872|0.097427|0.085907|0.076573|0.096473|0.085392|0.135755|0.216471|0.180292|0.301862|0.301905|0.500000| |3.579989|4.523256|6.570570|8.402537|9.866511|4.783901|8.922009|5.493676|17.588898|8.870598|7.355467|7.705365|0.093551|0.100736|0.085069|0.111916|0.124806|0.117736|0.113051|0.126558|0.137613|0.142722|0.123514|0.500000| |3.182399|4.040775|5.555922|6.773167|7.713985|4.126417|8.802247|6.893267|17.581964|8.790550|7.081065|7.479048|0.086037|0.085327|0.077326|0.109021|0.107630|0.097981|0.105839|0.110791|0.166073|0.210660|0.141890|0.302383|0.500000| |4.477728|6.611290|8.955432|8.399403|7.389345|4.006690|6.456619|6.426952|8.778038|17.518580|4.460624|4.867920|0.120088|0.109839|0.107175|0.200624|0.161638|0.098545|0.109754|0.098197|0.213855|0.171086|0.132302|0.174249|0.219104|0.500000| |4.533819|6.967653|8.933666|8.108070|7.019903|3.723763|5.551166|4.617313|8.852855|17.544749|4.187190|4.700138|0.111807|0.117511|0.109679|0.180929|0.208188|0.096067|0.096102|0.092534|0.136610|0.122081|0.102922|0.222588|0.202296|0.304948|0.500000| 512.351243 -2651.948906 970.512026 -71.979936 -1241.065573 728.217943 -512.847630 2.000969 BBF1B578C0000000 4191E0BC74000000 41296D22C71C71C7 4080800000000000 C00FFFFFFFFFFFFF 40EA7D1FFFFFFFFF