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0.9905 2.2766 0.1382 2.3926 0.6079 4.6508 13.9732 100.9623 21.3969 5.5005 6.0611 7.0158 22.5851 4.4234 3.9844 15.8435 2.4809 0.8850 5.3886 10.9690 4.5632 3.5906 40.8408 21.6555 4.6687 0.9078 6.6812 6.4059 3.7979 2.4667 11.1733 27.4288 18.3197 58.9229 12.7202 68.4795 42.6738 1.7442 34.9572 10.9406 13.1583 9.2029 12.5360 9.3139 3.3061 1.2060 4.5783 32.3765 3.5679 97.5481 207.3883 339.3192 15.1593 26.3856 27.9185 12.4638 21.6916 16.8058 34.5799 32.2241 30.9036 32.0290 52.8389 3.4472 13.7512 48.4170 1.7665 3.7091 2.1626 1.3383 4.5963 0.6287 3.2252 1.1578 1.7323 1.1619 2.4993 3.6035 1.7239 6.0652 3.6385 2.9136 7.9400 3.2428 1.9481 5.0807 15.3518 2.4697 2.6873 0.8641 4.4625 2.0724 6.5321 1.8915 6.9098 7.8966 3.8070 2.9833 3.8864 4.8929 2.2524 6.7732 7.8406 10.0135 2.3576 6.3934 3.8169 2.0276 1.5482 5.1161 6.0462 37.4243 2.3585 6.6940 15.8254 11.7081 6.9930 13.9041 3.1585 52.1573 71.5356 62.5510 22.9461 96.7831 33.8381 34.4929 181.8700 79.6850 78.6389 26.4200 61.8338 132.8257 94.0431 73.0089 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 7 6 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 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 1319.57794 2297.74264 2718.61952 0.99867 -0.04606 -0.02300 0.04588 0.99891 -0.00810 0.02334 0.00703 0.99970 1 0.06564 0.03770 0.03186 1.36767 0.78544 0.66384 94.56 113.44 199.88 228.55 269.44 371.84 397.70 422.73 465.73 510.87 554.83 609.83 661.14 669.23 789.81 804.58 945.05 952.24 1072.23 1142.79 1171.76 1240.89 1312.96 1354.66 1398.80 1437.68 1465.72 1487.30 1555.36 1588.10 1610.31 1671.06 1722.55 1773.15 1795.98 1829.42 1893.46 1973.62 2050.07 2097.64 2100.75 2171.06 2181.81 2206.19 2216.03 2247.33 2257.42 2282.97 2349.69 2355.24 2358.92 2365.63 2395.95 2687.41 2775.11 3753.55 4598.19 4614.76 4631.50 4651.78 4657.75 4697.28 4711.00 4714.44 4737.82 4776.68 4808.61 4925.16 5568.06 0.228810 0.239733 0.240677 0.192292 -511.456095 -511.445172 -511.444228 -511.492613 1.622841D-04 MUNgauss RevisionA2.1 retrievium 17-Nov-2022 GDB_13 Smiles: CC1N=CNC(=C)CCC1C#N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 23.573595 32.871169 17.979110 24.062258 8 6 7 6 2 |36.858105| |12.468509|36.858105| |7.962206|13.151859|53.358707| |5.426146|8.000705|20.714315|36.858105| |4.447068|6.451873|10.862830|13.828011|53.358707| |4.127603|6.065509|8.298391|7.611861|18.398018|36.858105| |3.465971|4.615998|6.027693|5.222561|10.951366|14.395526|36.858105| |4.123551|6.111108|7.963784|6.290875|10.339222|12.537089|7.657008|36.858105| |4.927497|7.351734|7.769371|5.218439|7.486396|7.372456|5.654410|12.410943|36.858105| |7.521865|12.296902|10.390144|5.764315|7.061223|5.691401|4.388905|7.290373|12.382847|36.858105| |5.922034|7.589042|9.247430|5.199593|5.981861|4.531890|3.548907|5.944242|7.681872|12.880464|36.858105| |4.679166|5.403348|7.375134|4.415243|5.079041|3.759916|3.032459|4.788439|5.521339|7.289507|16.780230|53.358707| |17.581279|8.847584|9.958517|5.376169|5.964190|3.868374|3.325033|3.648710|4.067527|5.482720|4.594195|5.243589|0.500000| |17.536835|8.777739|7.736306|4.327057|5.218098|3.761365|3.296869|3.797274|4.752859|6.834502|5.182124|5.650377|0.300684|0.500000| |17.568002|8.815981|9.744627|4.888149|5.310430|3.613981|3.030718|3.767036|4.449545|6.854390|6.467020|7.296970|0.301873|0.299562|0.500000| |8.916989|17.510723|12.305067|7.394658|9.751515|7.136199|5.627117|6.291868|7.295307|8.941823|5.621751|5.807668|0.212629|0.215328|0.173951|0.500000| |4.465092|5.706908|13.027576|17.636352|12.636592|5.718662|4.315962|4.928965|4.113450|4.481518|4.376421|5.407588|0.127448|0.100867|0.117588|0.146490|0.500000| |3.716245|4.902712|8.136811|9.467026|26.069141|9.340351|7.328035|5.807430|4.341034|4.082509|3.611091|4.336940|0.104862|0.090720|0.092335|0.149772|0.236528|0.500000| |3.251977|4.125231|5.511016|4.836650|9.908457|9.073937|17.715868|5.473455|4.411652|3.726292|3.079619|3.643119|0.089669|0.086027|0.078703|0.140383|0.115338|0.209193|0.500000| |3.108637|4.001077|5.074501|4.169896|7.738452|9.117180|17.740162|7.040770|5.541848|4.075822|3.336044|3.920602|0.081645|0.084282|0.076667|0.131257|0.098584|0.146175|0.288412|0.500000| |3.379307|4.583750|5.983792|4.747732|7.858530|9.054293|7.328863|17.581801|8.965990|5.461009|4.754635|5.547542|0.084493|0.089033|0.087073|0.133084|0.110992|0.135925|0.144699|0.218692|0.500000| |4.012813|5.794258|8.556954|6.861159|9.916040|8.868187|5.762501|17.566547|8.797763|6.811230|6.613114|7.605053|0.099110|0.099513|0.106146|0.151133|0.155296|0.158691|0.125894|0.145176|0.304508|0.500000| |4.740885|6.614423|6.685162|4.588883|6.917965|7.008567|6.127710|8.876752|17.555100|8.917439|5.633427|5.866852|0.111020|0.134597|0.114159|0.209791|0.101780|0.114546|0.132899|0.174183|0.209235|0.173875|0.500000| |4.109526|5.439765|6.165768|4.177164|5.874224|5.494931|4.569784|8.896564|17.562247|8.899171|7.296047|7.723332|0.095336|0.112695|0.108292|0.145002|0.096756|0.099745|0.102060|0.131490|0.228130|0.206187|0.303643|0.500000| |7.465588|8.886461|7.724620|4.457733|5.616724|4.529024|3.789678|5.451925|8.985162|17.552948|9.269161|8.425866|0.147234|0.221623|0.190564|0.204399|0.101164|0.094373|0.091683|0.100905|0.124903|0.139099|0.225705|0.215304|0.500000| 511.138497 -2601.321192 945.754006 -71.269041 -1215.697730 704.012826 -511.684903 2.001069 3D00000000000003 41A20E38F5FFFFFD 413A433B945D1741 40B4C80000000000 4018000000000000 413C239C00000000