Version2.5 2022-06-13T08:10:13Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 02-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(CCC2CCC(N)C12)C=C RHF 6-31G(d) (6D,7F) CC1(CCC2CCC(N)C12)C=C C1[X(C11H19N)] 87 C1 218 CC1(CCC2CCC(N)C12)C=C C=CC1(C)CCC2C1C(N)CC2 CC1(CCC2CCC(N)C12)C=C InChIKey=IPXMNFXPRFDPIW-UHFFFAOYSA-N InChI=1S/C11H19N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h3,8-10H,1,4-7,12H2,2H3 InChI=1/C11H19N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h3,8-10H,1,4-7,12H2,2H3 CC1(CCC2CCC(N)C12)C=C C01[X(C11H19N1)] 87 C1 218 CC1(CCC2CCC(N)C12)C=C CC[C@]1(C)CC[C@@H]2[C@H]1[C@H](N)CC2 CC[C@]1(C)CC[C@H]2CC[C@@H](N)[C@@H]12 InChIKey=NGLIWGXVDKVWGX-CHWFTXMASA-N InChI=1S/C11H21N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11-/m1/s1 InChI=1/C11H21N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11-/m1/s1 4.817650919106D+02 -2.675663740556D+03 776.3130098599 -482.02332 1-A 2037.3146 46 172 218 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|7.202766|8.826528|17.594753|8.753379|6.282282|4.986389|4.519728|5.928809|9.944953|6.710406|5.595150|4.303429|0.180326|0.144102|0.216929|0.303356|0.500000| |4.259621|6.268535|8.747055|17.559779|8.731917|5.644325|4.181905|4.385592|5.642120|5.922947|6.107395|4.405285|0.110747|0.101622|0.109295|0.222739|0.175965|0.500000| |4.188966|5.670190|8.706751|17.545587|8.650033|7.068872|4.905039|5.064560|7.229392|5.872613|4.616663|3.524652|0.106007|0.098070|0.117174|0.190826|0.223657|0.305134|0.500000| |4.259356|6.307787|5.968572|8.803497|17.574140|8.823452|6.205852|5.792749|6.157132|8.745837|6.190438|4.455105|0.102246|0.110170|0.108813|0.135983|0.134389|0.231839|0.182236|0.500000| |3.276251|4.137529|4.210669|5.747830|8.642352|17.566909|8.688884|5.657744|6.316278|5.749651|3.675541|2.969218|0.079155|0.085946|0.091192|0.097425|0.110097|0.139794|0.159220|0.227263|0.500000| |3.688950|4.606290|5.184004|7.106450|8.710808|17.532345|8.783078|6.675945|8.787978|6.089821|3.723952|2.973585|0.088676|0.092320|0.107807|0.114440|0.146451|0.151629|0.230611|0.178868|0.304669|0.500000| |3.823559|4.494093|3.914658|4.401273|6.655404|8.794670|17.521365|8.797427|7.594587|7.074826|3.843768|3.205085|0.087735|0.107044|0.107628|0.089731|0.105055|0.105059|0.113273|0.168391|0.218459|0.174034|0.500000| |3.592476|4.018447|3.825579|4.238688|5.599206|8.634332|17.534739|8.665530|9.605301|5.654381|3.265528|2.751497|0.083655|0.096511|0.108208|0.087301|0.110424|0.097954|0.118567|0.129922|0.195440|0.217349|0.302036|0.500000| |6.041628|6.038910|4.679288|4.366141|5.620665|5.642035|8.714216|17.571346|12.652872|8.757892|4.460976|3.780045|0.125066|0.175239|0.185421|0.104569|0.133453|0.100400|0.109950|0.129978|0.125339|0.136293|0.217130|0.199145|0.500000| |4.844159|4.728409|4.579755|4.263187|4.719650|5.283333|6.847153|9.392069|25.866339|5.617954|3.468930|2.961870|0.110115|0.123028|0.170848|0.102959|0.150700|0.095404|0.119683|0.105082|0.115480|0.154066|0.144668|0.203459|0.232552|0.500000| |5.108064|5.703673|6.412168|6.232828|6.401277|7.029500|7.209451|9.275192|25.885903|6.724229|3.993034|3.232374|0.117753|0.120266|0.170840|0.133818|0.226572|0.127872|0.185500|0.130549|0.141087|0.230470|0.143590|0.189879|0.182437|0.329750|0.500000| |6.281853|8.786749|5.705937|5.713332|8.741368|6.331808|7.098252|9.025998|7.656228|17.538803|7.524814|5.593433|0.133517|0.180832|0.152694|0.127022|0.136839|0.136905|0.126618|0.227225|0.146637|0.136492|0.207907|0.142380|0.228195|0.128966|0.138882|0.500000| |5.452052|8.636986|6.976848|6.874475|6.873981|4.428816|3.926070|4.461385|5.192289|6.988353|17.649093|9.291556|0.140462|0.139111|0.122211|0.186084|0.140105|0.210338|0.137535|0.213990|0.111302|0.107815|0.107149|0.089603|0.110803|0.088900|0.104899|0.192399|0.500000| |4.764287|5.411200|4.303417|3.816758|3.822168|2.947725|2.852546|3.272506|3.961729|4.324055|9.133691|17.703102|0.136694|0.135661|0.104407|0.125382|0.099112|0.111524|0.087411|0.112759|0.076153|0.074314|0.080099|0.068507|0.088827|0.071179|0.077406|0.128820|0.224139|0.500000| |7.243947|6.655773|4.754537|3.795032|3.799074|2.990332|3.033099|3.736161|4.615495|4.785178|9.031575|17.730773|0.221586|0.221582|0.143401|0.135006|0.114112|0.103021|0.088062|0.103959|0.074709|0.076326|0.083496|0.073292|0.104900|0.082485|0.086976|0.138244|0.174300|0.290030|0.500000| 481.764265 -2675.659645 1006.237996 -70.679002 -1258.336386 776.313066 -482.023321 2.000538 4040000000000006 417C1A3440000000 41138CA9E9BD37A7 40E0F40000000000 3CE0000000000001 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