Version2.5 2022-11-23T08:58:47Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 08-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(NC=N)C=CCC1=C RHF 6-31G(d) (6D,7F) CC1CC(NC=N)C=CCC1=C C1[X(C10H16N2)] 78 C1 212 CC1CC(NC=N)C=CCC1=C CC1CC(NC=N)C=CCC1=C CC1CC(NC=N)C=CCC1=C InChIKey=FNHOTSPHYNOOJN-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h3,5,7,9-10H,1,4,6H2,2H3,(H2,11,12) InChI=1/C10H16N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h3,5,7,9-10H,1,4,6H2,2H3,(H2,11,12)/f/h11-12H CC1CC(NC=N)C=CCC1=C C01[X(C10H16N2)] 78 C1 212 CC1CC(NC=N)C=CCC1=C NCN[C@H]1CCC[C@@H]([C@H](C1)C)C C[C@H]1CCC[C@@H](C[C@@H]1C)NCN InChIKey=KBRPHYPAWWEHDR-GUBZILKMSA-N InChI=1S/C10H22N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10-/m0/s1 InChI=1/C10H22N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10-/m0/s1 4.964177129306D+02 -2.568753058362D+03 705.1415972045 -496.8372475 1-A 2480.7266 45 167 212 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0.7772 0.7422 0.7618 0.8531 0.8528 0.3014 0.8205 0.7811 0.5798 0.0972 0.6856 0.8001 0.3817 0.5380 0.4979 0.5983 0.5835 0.7997 0.3471 0.1665 0.6660 0.2325 0.4861 0.8499 0.8287 0.7182 0.7456 0.3301 0.6234 0.5283 0.7129 0.7206 0.5534 0.8214 0.6767 0.7640 0.7589 0.8021 0.8547 0.7457 0.7798 0.7957 0.8348 0.6479 0.1844 0.6154 0.2621 0.6882 0.8422 0.7255 0.8533 0.6988 0.8419 0.4392 0.2325 0.8033 0.6101 0.3210 0.3027 0.0268 0.6910 0.6473 0.8536 0.4353 0.5577 0.8309 0.8449 0.2909 0.3000 0.8347 0.4876 0.3820 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 6 6 6 6 7 6 7 6 6 6 6 6 1 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 12.00000 14.00307 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 1064.38300 3147.21851 3847.72058 0.99996 0.00864 -0.00347 -0.00863 0.99996 0.00315 0.00350 -0.00312 0.99999 1 0.08137 0.02752 0.02251 1.69557 0.57344 0.46904 52.74 66.37 173.12 180.21 266.09 349.76 408.54 440.35 470.86 484.60 528.65 589.61 607.23 673.74 712.85 799.88 829.43 923.17 1056.51 1118.06 1146.75 1164.17 1243.07 1271.45 1369.62 1418.63 1461.22 1506.35 1519.45 1531.11 1581.03 1604.66 1618.74 1669.99 1703.82 1712.88 1755.49 1788.38 1809.41 1867.89 1917.48 1968.93 1991.87 2006.61 2076.02 2113.92 2124.32 2141.87 2187.86 2214.26 2237.27 2248.19 2254.87 2300.63 2352.48 2360.14 2369.59 2383.56 2443.10 2695.27 2712.19 2723.64 4551.73 4582.41 4594.99 4615.28 4664.24 4691.16 4694.37 4697.45 4702.19 4719.19 4796.20 4802.95 4834.58 4914.01 5426.93 5545.58 0.266223 0.277689 0.278633 0.228156 -496.571024 -496.559558 -496.558614 -496.609091 1.693007D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CC(NC=N)C=CCC1=C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 41.479987 24.152662 13.295764 23.704946 7 6 7 |36.858105| |12.437598|36.858105| |7.606150|12.345452|36.858105| |4.869232|7.269979|12.395909|36.858105| |3.917047|4.978135|7.877282|13.090344|53.358707| |3.136926|3.832724|5.167775|7.721908|19.033404|36.858105| |2.933167|3.622788|4.490969|6.689112|11.219484|15.138196|53.358707| |4.051815|5.810977|7.428925|12.541191|10.562159|5.992055|7.685148|36.858105| |4.048388|5.837776|6.047538|7.527800|6.972334|4.289944|5.827721|14.446182|36.858105| |4.854944|7.399435|5.956600|6.142155|5.732995|3.557923|4.912222|7.541353|12.567004|36.858105| |7.448024|12.522684|7.439133|5.930555|5.662042|3.356754|4.426922|6.067467|7.499824|12.556250|36.858105| |6.553436|7.584939|5.353496|4.332194|4.564138|2.780991|3.644271|4.554247|5.533045|7.734002|14.410612|36.858105| |17.555879|8.822687|6.977611|4.650038|5.378076|3.200384|4.050439|3.688359|3.540205|4.048149|5.469668|4.787501|0.500000| |17.572306|8.757539|5.498968|4.004505|4.449867|2.725413|3.554954|3.518097|3.666536|4.598500|6.851853|6.674404|0.301685|0.500000| |17.546968|8.738962|6.906847|4.465865|5.101971|2.982821|3.719641|3.865090|3.839849|4.374945|6.581004|6.553229|0.302151|0.301211|0.500000| |8.972053|17.474485|8.937199|6.889632|6.493058|3.865876|5.200617|5.367530|5.399241|7.058661|9.046701|5.919416|0.218530|0.212187|0.173842|0.500000| |7.351137|8.919556|17.552604|8.988990|10.425875|5.191368|6.010064|5.519229|4.562586|4.558089|5.497264|4.324539|0.223695|0.146415|0.183008|0.213449|0.500000| |6.795698|8.821326|17.503913|8.816483|9.419220|4.637369|5.342873|6.905593|5.742495|5.355008|6.831389|5.488218|0.166607|0.139660|0.201889|0.174553|0.302600|0.500000| |4.630980|6.837309|8.877986|17.590434|12.732864|7.357059|10.264338|8.939067|6.604370|6.013280|5.499183|4.001559|0.126344|0.109610|0.112479|0.212543|0.212129|0.173915|0.500000| |3.801900|4.589884|7.259452|9.079628|26.040047|9.479049|8.229855|6.666282|4.640082|3.822977|3.913947|3.276678|0.106069|0.087632|0.105442|0.116658|0.198946|0.206031|0.181511|0.500000| |2.797845|3.267726|4.297633|5.624566|12.721096|17.566830|12.527378|4.705921|3.561384|3.004490|2.894723|2.475396|0.079963|0.067991|0.075386|0.090178|0.123394|0.112742|0.145725|0.236696|0.500000| |2.555651|3.049706|3.655125|4.961713|8.241801|10.207795|25.884939|4.438829|3.560210|3.061413|2.779997|2.348573|0.072446|0.064102|0.066713|0.089126|0.101565|0.091309|0.150945|0.136709|0.238315|0.500000| |3.372644|4.442736|5.659241|8.633969|10.216580|6.379133|7.938748|17.692953|9.233993|5.468552|4.596579|3.748135|0.087226|0.082450|0.091658|0.115291|0.127752|0.156878|0.185081|0.190764|0.143959|0.130878|0.500000| |3.370102|4.464662|4.585842|5.467079|5.756569|3.736275|5.120102|9.255676|17.687053|8.614532|5.714040|4.796041|0.082801|0.086934|0.090947|0.115952|0.101942|0.127003|0.137039|0.110123|0.089167|0.090048|0.226082|0.500000| |4.638643|6.977599|5.554418|6.028860|5.661659|3.635811|5.234187|6.610405|8.907093|17.490129|8.901583|5.904066|0.112045|0.124288|0.111065|0.220324|0.124562|0.130124|0.185851|0.101371|0.084101|0.090292|0.137077|0.183561|0.500000| |4.101736|5.495423|4.515027|4.591204|4.677792|3.007412|4.181531|5.654686|8.945542|17.588619|8.933388|7.448153|0.095825|0.113163|0.105672|0.146955|0.101475|0.118669|0.125573|0.088738|0.072365|0.074431|0.126233|0.226122|0.304400|0.500000| |4.790156|5.452678|4.275617|3.745976|4.058596|2.542030|3.371614|4.163987|5.290985|7.135875|9.107155|17.700981|0.104795|0.138082|0.134358|0.129026|0.098404|0.122790|0.097165|0.081151|0.063358|0.061049|0.098254|0.137459|0.150209|0.228040|0.500000| |7.381469|6.851640|4.982896|3.854785|4.243606|2.587213|3.347728|3.854688|4.353576|5.494390|9.033066|17.741493|0.144931|0.217899|0.228024|0.147450|0.117764|0.146304|0.098775|0.086226|0.065003|0.060499|0.090920|0.107007|0.127537|0.145913|0.290421|0.500000| 496.417240 -2568.752114 941.319712 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