Version2.0 2020-07-26T13:28:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Jun-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C#Cc2ccccc2C(=O)c3c(c-4n(n3)CC(=O)c5c4cccc5)c6ccccc6 C01631801 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C#Cc2ccccc2C(=O)c3c(c-4n(n3)CC(=O)c5c4cccc5)c6ccccc6 C01[X(C32H20N2O2)] 162 C1 580 O=C(c1nn2c(-c3ccccc3C(=O)C2)c1c1ccccc1)c1ccccc1C#Cc1ccccc1 O=C(c1nn2c(-c3ccccc3C(=O)C2)c1c1ccccc1)c1ccccc1C#Cc1ccccc1 O=C1Cn2nc(C(=O)c3ccccc3C#Cc4ccccc4)c(c5ccccc5)c2c6ccccc16 InChIKey=ONEAINCCAAHHFR-UHFFFAOYSA-N InChI=1S/C32H20N2O2/c35-28-21-34-31(27-18-10-9-17-26(27)28)29(24-14-5-2-6-15-24)30(33-34)32(36)25-16-8-7-13-23(25)20-19-22-11-3-1-4-12-22/h1-18H,21H2 InChI=1/C32H20N2O2/c35-28-21-34-31(27-18-10-9-17-26(27)28)29(24-14-5-2-6-15-24)30(33-34)32(36)25-16-8-7-13-23(25)20-19-22-11-3-1-4-12-22/h1-18H,21H2 c1ccc(cc1)C#Cc2ccccc2C(=O)c3c(c-4n(n3)CC(=O)c5c4cccc5)c6ccccc6 C01[X(C32H20N2O2)] 162 C01 580 O=C(c1nn2c(-c3ccccc3C(=O)C2)c1c1ccccc1)c1ccccc1C#Cc1ccccc1 O=C([C]1[N][N@@]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1C(=O)C2)[C]1[CH][CH][CH][CH][C]1C#C[C]1[CH][CH][CH][CH][CH]1 O=C1CN2[N][C]([C]([C]3[CH][CH][CH][CH][CH]3)[C]2[C]4[CH][CH][CH][CH][C]14)C(=O)[C]5[CH][CH][CH][CH][C]5C#C[C]6[CH][CH][CH][CH][CH]6 InChIKey=ONEAINCCAAHHFR-UHFFFAOYSA-N InChI=1S/C32H20N2O2/c35-28-21-34-31(27-18-10-9-17-26(27)28)29(24-14-5-2-6-15-24)30(33-34)32(36)25-16-8-7-13-23(25)20-19-22-11-3-1-4-12-22/h1-18H,21H2 InChI=1/C32H20N2O2/c35-28-21-34-31(27-18-10-9-17-26(27)28)29(24-14-5-2-6-15-24)30(33-34)32(36)25-16-8-7-13-23(25)20-19-22-11-3-1-4-12-22/h1-18H,21H2 3385.0634569853 -1482.0206281 1-A 19398.1999 121 459 580 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.56952 -20.55363 -15.66689 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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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 6 6 6 7 7 6 6 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783
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MUNgauss RevisionA2.0 retrievium 26-Jul-2020 DUDE c1ccc(cc1)C#Cc2ccccc2C(=O)c3c(c-4n(n3)CC(=O)c5c4cccc5)c6ccccc6 C01631801 RHF 6-31G(d) (6D,10F) C1 464.152478 |X|Y|Z| 70.783010 110.584853 46.464934
71.381116 34 6 7 32 2
|36.858105| |13.738348|36.858105| |7.933327|13.773822|36.858105| |6.852037|7.916732|13.665610|36.858105| |7.936681|6.872275|7.916729|13.679233|36.858105| |13.744761|7.937662|6.868209|7.915245|13.768544|36.858105| |4.514461|5.122493|7.776418|13.232536|7.730386|5.107913|36.858105| |3.522145|3.932835|5.421579|7.245741|5.335760|3.899069|16.005644|36.858105| |2.781827|3.051775|3.899146|4.681924|3.844561|3.025063|7.243726|13.231489|36.858105| |2.495536|2.640313|3.220013|3.890665|3.462859|2.768626|5.427430|7.819835|13.674339|36.858105| |2.115594|2.230497|2.640131|3.046567|2.768884|2.306100|3.932575|5.128822|7.892661|13.783453|36.858105| |1.977102|2.116202|2.496474|2.778767|2.481870|2.107135|3.517342|4.507076|6.833553|7.953447|13.761992|36.858105| |2.108443|2.308124|2.771933|3.024729|2.609671|2.211946|3.890842|5.089396|7.913079|6.902994|7.959618|13.767167|36.858105| 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|1.991267|2.212866|2.549629|2.572813|2.239765|2.001451|2.946643|3.275634|3.592422|3.046615|3.015340|3.502161|4.437835|4.538472|5.413761|7.676164|9.109138|8.719248|14.088739|53.358707| |2.156856|2.405522|2.849613|2.945749|2.518510|2.196529|3.532518|4.115123|4.750974|3.849153|3.769511|4.485214|6.189968|6.554953|7.819970|9.697196|14.569269|8.456179|8.580143|19.763617|53.358707| |1.801349|1.960817|2.212955|2.258968|2.022900|1.825154|2.545236|2.796926|3.063546|2.730612|2.763573|3.169549|3.746705|3.662125|3.972502|5.865529|5.502313|5.294486|7.590400|17.962688|10.894867|36.858105| |1.650108|1.791506|1.980621|1.985951|1.797293|1.652669|2.176577|2.334271|2.491063|2.250404|2.272730|2.559124|2.941598|2.892649|3.179266|4.946138|4.190835|4.495782|6.586381|10.482324|7.018662|12.567213|36.858105| 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|1.618636|1.797000|1.929046|1.826598|1.639536|1.556593|1.912591|1.968768|1.996623|1.776468|1.744139|1.909777|2.193747|2.261548|2.651587|4.566882|3.256438|4.168815|5.049277|5.353511|4.343715|3.678250|4.488504|6.811035|6.902552|7.913907|13.781191|36.858105| |1.507179|1.650702|1.766251|1.697150|1.541701|1.463418|1.781374|1.840727|1.881874|1.698302|1.682760|1.842201|2.086332|2.117634|2.412526|4.082939|2.947065|3.562849|4.457922|5.134812|4.111632|3.818962|5.089058|8.116232|7.927819|6.804786|7.902629|13.726631|36.858105| |1.527324|1.664769|1.798068|1.753012|1.593925|1.499172|1.862881|1.945361|2.013868|1.822127|1.818014|2.005589|2.274734|2.283674|2.571225|4.240688|3.215833|3.781303|5.062655|6.167864|4.704375|4.955788|7.725169|12.118781|13.696558|7.859920|6.870125|7.980872|13.815236|36.858105| |2.294286|2.710823|3.143752|2.885905|2.396065|2.187839|3.159960|3.320764|3.326245|2.706039|2.546934|2.821611|3.546846|4.032178|5.864131|11.169190|7.292843|12.790626|7.369194|7.114541|7.026455|3.796145|3.496195|5.100694|4.036982|5.691895|5.816208|4.148690|3.359798|3.333468|36.858105| |2.058325|2.400531|2.732150|2.525568|2.134308|1.965332|2.753157|2.909966|2.979753|2.496367|2.401807|2.687760|3.319394|3.595485|4.849665|9.358235|5.482112|7.621025|5.525022|5.765131|5.712753|3.270413|3.092363|4.628440|3.558694|4.744556|5.101032|3.882254|3.149198|3.058499|13.712158|36.858105| |2.024689|2.369661|2.632770|2.381689|2.031229|1.903624|2.520820|2.598312|2.596455|2.216724|2.121880|2.320371|2.763597|2.992735|3.817847|7.675476|4.013835|5.045057|4.037992|4.441873|4.413430|2.661649|2.574901|3.962960|2.952456|3.737729|4.227450|3.473076|2.817956|2.657689|7.902112|13.745508|36.858105| |2.204647|2.625230|2.865502|2.506234|2.131953|2.028241|2.571604|2.573507|2.483538|2.117305|1.991378|2.128608|2.498128|2.769060|3.503512|7.223724|3.612430|4.454045|3.632751|4.044602|4.021438|2.460719|2.392291|3.711843|2.740375|3.422471|3.931694|3.310047|2.682797|2.503038|6.833605|7.935977|13.759428|36.858105| |2.504564|3.051712|3.355984|2.859034|2.393848|2.276925|2.894869|2.845312|2.673741|2.240571|2.071386|2.192715|2.590280|2.954204|3.834804|7.973144|4.010567|5.045242|4.033142|4.434402|4.406767|2.660982|2.563547|3.939969|2.939995|3.729987|4.232460|3.470201|2.808444|2.645808|7.905416|6.887813|7.952359|13.742475|36.858105| |2.569058|3.118488|3.569498|3.118535|2.567801|2.384776|3.263587|3.270510|3.098316|2.530656|2.329372|2.494740|3.030776|3.529187|4.884085|9.914448|5.471274|7.613343|5.507575|5.745483|5.695947|3.267656|3.071233|4.590049|3.534730|4.724617|5.104865|3.875558|3.134192|3.038787|13.699302|7.957604|6.884506|7.933462|13.762527|36.858105| |17.714863|8.908178|5.644347|4.940912|5.645733|8.911743|3.597642|2.938048|2.404336|2.189737|1.891183|1.778616|1.886115|2.182299|2.287127|4.423526|2.095519|2.028804|1.849866|2.473727|2.644233|1.659711|1.538120|2.537571|1.560951|1.696729|1.677223|1.534240|1.432005|1.443260|2.092203|1.896204|1.884663|2.062095|2.323758|2.345464|0.500000| |8.908537|17.716232|8.937000|5.637447|4.951536|5.644499|4.159820|3.380802|2.730198|2.369474|2.042350|1.967574|2.156990|2.556341|2.835262|5.763857|2.576622|2.552724|2.248361|2.918395|3.121801|1.897927|1.757398|2.846773|1.821150|2.038585|2.045221|1.835189|1.672264|1.667723|2.745232|2.446539|2.465450|2.801487|3.283937|3.239629|0.214762|0.500000| |5.637354|8.895177|17.729963|8.923917|5.642975|4.950564|7.193973|5.514877|4.082437|3.257132|2.700641|2.614646|2.982862|3.797690|4.442063|9.795507|3.723335|3.525753|2.921101|3.805525|4.267533|2.368966|2.117307|3.357285|2.178257|2.502242|2.444861|2.110924|1.905961|1.931211|3.758242|3.212476|3.091217|3.404556|4.083800|4.376535|0.123970|0.214639|0.500000| |5.643047|4.952557|5.639136|8.915625|17.729146|8.910304|7.114456|5.348867|3.968586|3.743806|2.958203|2.583078|2.652359|3.170376|3.010115|5.530046|2.602314|2.317692|2.107622|2.980199|3.371941|2.002387|1.768044|2.913846|1.721380|1.850788|1.746165|1.566943|1.486362|1.547827|2.235406|2.006068|1.895128|1.960293|2.173204|2.345338|0.124092|0.107515|0.124230|0.500000| |8.909212|5.643895|4.949448|5.637160|8.933546|17.716555|4.146485|3.343229|2.696674|2.539960|2.148334|1.954828|2.022253|2.337239|2.331081|4.369773|2.102924|1.964190|1.808434|2.492694|2.715432|1.693252|1.541899|2.561182|1.528027|1.637553|1.581426|1.443464|1.367047|1.401778|1.953372|1.771294|1.719013|1.821123|2.021722|2.108271|0.214798|0.124077|0.107482|0.215104|0.500000| |2.612215|2.699015|3.254083|4.069995|3.784737|2.978211|5.534947|7.268529|8.942488|17.738349|8.919887|5.651810|4.969278|5.639664|4.093766|6.734601|3.287181|2.666849|2.419209|3.625057|4.422030|2.428113|2.039995|3.353337|1.914583|2.042266|1.858000|1.643459|1.575040|1.680540|2.425996|2.242770|2.028710|1.966160|2.086028|2.321046|0.063509|0.066437|0.088583|0.118528|0.076688|0.500000| |1.967511|2.042720|2.369665|2.726794|2.552854|2.156091|3.385100|4.171670|5.629382|8.939271|17.719144|8.908529|5.652128|4.936265|3.552239|5.603942|3.049224|2.491247|2.331335|3.571893|4.303230|2.467616|2.068312|3.447996|1.902937|1.989121|1.791044|1.597780|1.552352|1.673857|2.228308|2.122830|1.902666|1.794255|1.856224|2.058971|0.049286|0.052082|0.066481|0.076683|0.056605|0.215317|0.500000| |1.778688|1.891913|2.190841|2.402168|2.180309|1.885002|2.934935|3.593303|4.931985|5.649904|8.904579|17.723232|8.926936|5.632304|4.108518|6.127735|3.713886|2.977988|2.820383|4.428402|5.414783|3.039142|2.493529|4.112189|2.264724|2.366094|2.088274|1.843083|1.794174|1.958510|2.578514|2.503702|2.175765|1.982708|2.018641|2.272237|0.044900|0.049296|0.063579|0.062948|0.049019|0.124133|0.214231|0.500000| |1.955593|2.149427|2.542032|2.696180|2.338081|2.022012|3.334088|4.129000|5.637271|4.969992|5.662776|8.948181|17.747659|8.938576|7.077376|9.223540|6.618565|4.741427|4.268193|6.817945|9.334632|4.155111|3.247278|5.058779|3.000447|3.292475|2.819632|2.379104|2.261855|2.481140|3.813695|3.647340|2.957651|2.604358|2.662162|3.131718|0.049040|0.056604|0.076759|0.065281|0.051513|0.107842|0.124354|0.216033|0.500000| |1.698513|1.835902|2.070925|2.136546|1.926775|1.733372|2.428627|2.706086|3.051061|2.788791|2.914164|3.429683|3.982422|3.674176|3.791023|5.554389|4.977510|4.563048|5.905112|12.516337|9.800712|17.616372|8.975642|13.043723|5.742031|5.093301|3.725217|3.215765|3.356829|4.246604|3.394071|3.044684|2.498008|2.281736|2.416658|2.899761|0.043520|0.049204|0.061251|0.053471|0.044895|0.068350|0.072657|0.093740|0.125882|0.500000| |1.868210|2.016403|2.271486|2.345252|2.119213|1.907757|2.633652|2.872630|3.099733|2.781180|2.774839|3.091573|3.566548|3.574257|3.777531|5.616610|4.958429|4.604200|6.009685|12.497534|9.600074|17.586048|8.995816|12.791261|5.870733|5.219934|3.808523|3.281038|3.419937|4.325158|3.425085|2.917593|2.430972|2.299029|2.522508|3.078518|0.047747|0.053817|0.066661|0.058588|0.049296|0.069448|0.069164|0.081446|0.104986|0.302400|0.500000| |1.889881|2.155475|2.363371|2.195168|1.915605|1.800427|2.317743|2.390000|2.404138|2.073268|2.003624|2.204456|2.616806|2.782835|3.482945|6.156732|4.392101|6.508449|6.956155|6.360198|5.334546|3.828459|4.094720|5.936526|5.640999|8.894523|17.804960|8.972529|5.647946|4.957537|7.489870|6.516860|5.395201|5.034766|5.449335|6.604488|0.049147|0.061437|0.074155|0.050228|0.045661|0.052744|0.050140|0.057971|0.078963|0.092419|0.094301|0.500000| |1.578653|1.753790|1.862849|1.747784|1.573737|1.506788|1.810397|1.847985|1.858425|1.659500|1.624433|1.765159|2.011605|2.081825|2.431533|4.272257|2.890826|3.640332|4.111551|4.473416|3.783703|3.059551|3.581319|5.618482|4.967489|5.644360|8.967029|17.719115|8.911309|5.665477|3.835098|3.711489|3.499763|3.408761|3.504347|3.714677|0.041815|0.050212|0.056619|0.041624|0.038862|0.042905|0.041513|0.047346|0.060136|0.075921|0.077319|0.217686|0.500000| |1.406951|1.530515|1.621898|1.558773|1.428326|1.365054|1.624038|1.669810|1.701608|1.550603|1.539182|1.673375|1.870102|1.891875|2.124379|3.623824|2.527128|2.973085|3.562231|4.252109|3.519901|3.207401|4.141991|7.015680|5.638447|4.917422|5.631008|8.892076|17.729296|8.927584|2.861423|2.733283|2.514839|2.419671|2.506414|2.721200|0.037359|0.043182|0.048282|0.038309|0.035602|0.040207|0.039731|0.045490|0.055938|0.080327|0.081630|0.124314|0.214443|0.500000| |1.437484|1.551694|1.667842|1.639606|1.505915|1.419028|1.740108|1.817501|1.887607|1.731059|1.738604|1.910276|2.131625|2.118041|2.329141|3.830135|2.848948|3.210200|4.139750|5.398067|4.244358|4.608173|7.253637|13.751702|8.971351|5.629633|4.953821|5.652928|8.897667|17.755222|2.835126|2.630707|2.319101|2.194593|2.307865|2.613150|0.037846|0.043025|0.049281|0.040869|0.037081|0.044549|0.044821|0.052232|0.064240|0.113696|0.115194|0.107656|0.124101|0.213620|0.500000| |1.899279|2.178820|2.477475|2.346826|2.006281|1.838136|2.597361|2.801813|2.969129|2.525272|2.488054|2.853781|3.546572|3.669027|4.766637|8.656267|5.467335|7.062055|5.502825|5.956172|5.902376|3.402105|3.201975|4.799269|3.624107|4.704238|4.816924|3.745133|3.128106|3.095094|8.922049|17.715014|8.919613|5.646948|4.959502|5.654463|0.048677|0.061001|0.079317|0.053048|0.046365|0.062401|0.061090|0.074898|0.112522|0.090265|0.082445|0.157707|0.097850|0.075471|0.074464|0.500000| |1.853087|2.138352|2.349478|2.151110|1.860549|1.750990|2.274706|2.353473|2.379298|2.071660|2.008660|2.200411|2.576574|2.721617|3.329613|6.568322|3.441040|4.111739|3.457627|3.932109|3.911348|2.419404|2.360304|3.687795|2.677294|3.273540|3.671790|3.151802|2.610788|2.455437|5.633478|8.924477|17.714904|8.912536|5.649182|4.957801|0.048232|0.061678|0.075223|0.048561|0.044266|0.052841|0.050470|0.058035|0.076968|0.064150|0.061323|0.123984|0.089342|0.065745|0.060242|0.215540|0.500000| |2.116570|2.500121|2.661751|2.320516|2.003653|1.932881|2.341951|2.320760|2.229264|1.932212|1.821508|1.928739|2.220464|2.436652|2.973362|6.076766|3.009938|3.559176|3.023984|3.465432|3.449263|2.164009|2.122194|3.344873|2.408936|2.912839|3.338788|2.941960|2.426505|2.247667|4.931340|5.643148|8.911386|17.715102|8.905649|5.642871|0.055649|0.075105|0.086277|0.051159|0.048493|0.050353|0.046030|0.050222|0.063857|0.056219|0.056613|0.114116|0.085926|0.061950|0.055422|0.124147|0.214670|0.500000| |2.665147|3.281693|3.483152|2.885495|2.438926|2.368000|2.821819|2.703780|2.487277|2.106410|1.933810|2.015399|2.338247|2.670154|3.349142|6.905464|3.436677|4.110938|3.451428|3.922095|3.902347|2.418074|2.344385|3.654410|2.660326|3.263618|3.676938|3.147523|2.596998|2.438442|5.634349|4.959433|5.650235|8.908654|17.713938|8.930791|0.069398|0.101392|0.116520|0.060829|0.058310|0.055231|0.048511|0.051586|0.065846|0.061041|0.064794|0.125481|0.089509|0.065391|0.059781|0.107630|0.124120|0.214628|0.500000| |2.808997|3.434880|3.949640|3.421278|2.800199|2.599025|3.527045|3.461953|3.191193|2.591601|2.352052|2.483429|2.994295|3.550294|4.832005|9.494730|5.454331|7.056356|5.472307|5.919410|5.873537|3.396881|3.160049|4.723140|3.577899|4.667253|4.818073|3.731088|3.099896|3.057380|8.921683|5.656203|4.958214|5.644616|8.921319|17.720112|0.070751|0.098473|0.133895|0.070477|0.063396|0.066507|0.057754|0.062415|0.084352|0.082155|0.091470|0.160404|0.097891|0.074838|0.073521|0.124308|0.107610|0.124118|0.215515|0.500000|
1480.367690 -10228.968503 4084.722954 -203.206552 -4867.084411 3385.063701 -1482.020710 2.001117 40DD88000000000A 455EA7DF99F15C7F 44E036F0FAAE3528 42A2A1263B8E0003 33C348836134A5D1 455A381E51C07F1C