Version2.4 2021-05-03T20:19:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@@H](c1nnnn1CCOC)N2CCc3c2cccc3 C04230742 RHF 6-31G(d) (6D,7F) CC(C)[C@@H](c1nnnn1CCOC)N2CCc3c2cccc3 C01[X(C16H23N5O1)] 129 C1 376 COCCn1nnnc1[C@@H](N1CCc2c1cccc2)C(C)C COCCn1nnnc1[C@@H](N1CCc2c1cccc2)C(C)C COCCn1nnnc1[C@H](C(C)C)N2CCc3ccccc23 InChIKey=YSFDDRFZXDSJBT-HNNXBMFYSA-N InChI=1S/C16H23N5O/c1-12(2)15(16-17-18-19-21(16)10-11-22-3)20-9-8-13-6-4-5-7-14(13)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1 InChI=1/C16H23N5O/c1-12(2)15(16-17-18-19-21(16)10-11-22-3)20-9-8-13-6-4-5-7-14(13)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1 CC(C)[C@@H](c1nnnn1CCOC)N2CCc3c2cccc3 C01[X(C16H23N5O1)] 129 C01 376 COCCn1nnnc1[C@@H](N1CCc2c1cccc2)C(C)C COCC[N]1[N][N][N][C]1[C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C(C)C COCCN1[N][N][N][C]1[C@H](C(C)C)N2CC[C]3[CH][CH][CH][CH][C]23 InChIKey=YSFDDRFZXDSJBT-HNNXBMFYSA-N InChI=1S/C16H23N5O/c1-12(2)15(16-17-18-19-21(16)10-11-22-3)20-9-8-13-6-4-5-7-14(13)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1 InChI=1/C16H23N5O/c1-12(2)15(16-17-18-19-21(16)10-11-22-3)20-9-8-13-6-4-5-7-14(13)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1 1906.5278022094 -966.3150995 1-A 6684.6560 81 295 376 |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| -20.57599 -15.67112 -15.64182 -15.62936 -15.58087 -15.57764 -11.31842 -11.29723 -11.29439 -11.28966 -11.27909 -11.27320 -11.25495 -11.24233 -11.23537 -11.23434 -11.23167 -11.22896 -11.22782 -11.22165 -11.22151 -11.21608 -1.50709 -1.40081 -1.28328 -1.26979 -1.20096 -1.14577 -1.10071 -1.06062 -1.05870 -1.00949 -0.98842 -0.95900 -0.94742 -0.93873 -0.89165 -0.86964 -0.85359 -0.83270 -0.81718 -0.79751 -0.77358 -0.73156 -0.70983 -0.70350 -0.68873 -0.67295 -0.66199 -0.65169 -0.65055 -0.64489 -0.62830 -0.62030 -0.61309 -0.60156 -0.59875 -0.57378 -0.57049 -0.55301 -0.54751 -0.54455 -0.54062 -0.53883 -0.52757 -0.52239 -0.51855 -0.50081 -0.49550 -0.48742 -0.48495 -0.48019 -0.47613 -0.45811 -0.44454 -0.43525 -0.42469 -0.41341 -0.39952 -0.33427 -0.28309 |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|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|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| 0.13690 0.15581 0.16337 0.19999 0.20244 0.22266 0.22905 0.25035 0.25781 0.26623 0.27545 0.28321 0.28796 0.29346 0.29555 0.30020 0.30316 0.30885 0.31822 0.32052 0.32307 0.33229 0.34246 0.34467 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6182.1783 6617.5866 10017.0068 0.97435 -0.22496 0.00506 0.22500 0.97374 -0.03475 0.00289 0.03499 0.99938 1 0.01401 0.01309 0.00865 0.29193 0.27272 0.18017 13.73 46.04 58.73 92.71 108.39 127.02 143.10 169.95 181.70 192.26 219.35 251.39 292.94 321.36 338.75 363.88 368.09 380.95 411.06 465.40 508.16 531.49 580.44 639.74 668.02 670.04 683.24 726.60 784.33 853.56 881.03 940.74 1037.28 1118.03 1151.35 1178.70 1188.51 1212.95 1239.98 1254.92 1272.84 1293.98 1343.00 1363.42 1386.20 1469.57 1490.09 1509.04 1512.53 1531.62 1574.94 1581.66 1593.50 1623.41 1632.46 1672.91 1705.46 1711.36 1721.61 1763.00 1772.30 1787.51 1813.01 1849.49 1851.94 1856.60 1871.13 1876.10 1895.81 1907.73 1931.89 1951.89 1959.41 1968.50 2032.76 2043.99 2052.28 2076.19 2094.86 2123.69 2142.68 2143.35 2178.65 2199.80 2244.30 2253.37 2269.17 2283.54 2291.24 2340.56 2349.26 2355.92 2356.68 2357.04 2365.94 2367.25 2373.30 2379.68 2382.72 2385.09 2388.21 2425.60 2428.82 2472.95 2578.47 2602.91 4582.79 4596.36 4608.85 4612.89 4616.84 4656.11 4659.49 4672.61 4673.93 4683.98 4694.78 4701.76 4721.97 4727.15 4735.87 4740.56 4755.03 4766.09 4821.97 4824.22 4835.43 4866.13 4880.92 0.413614 0.433682 0.434627 0.362362 -965.901486 -965.881417 -965.880473 -965.952738 2.423780D-04 MUNgauss RevisionA2.1 retrievium 03-May-2021 DUDE CC(C)[C@@H](c1nnnn1CCOC)N2CCc3c2cccc3 C04230742 RHF 6-31G(d) (6D,10F) C1 301.190261 |X|Y|Z| 55.265730 52.291507 29.932208 44.225757 15 6 7 10 5 |36.858105| |12.423327|36.858105| |7.581304|12.443792|36.858105| |7.503416|12.311222|7.520974|36.858105| |6.999453|8.971609|6.954267|17.623049|0.500000| |6.429475|7.560496|4.914683|12.531413|0.249331|36.858105| |5.447199|6.222696|4.227751|7.621895|0.158727|14.663832|53.358707| |4.373499|4.492543|3.326620|5.311599|0.125647|9.027806|19.457079|53.358707| |4.277043|4.219362|3.201839|5.235732|0.133957|8.846793|12.173574|20.718719|53.358707| |5.195939|5.252896|3.860705|7.419155|0.197431|14.248759|12.201266|12.463165|19.487174|53.358707| |4.486802|4.344463|3.492465|5.825691|0.184776|7.435828|7.279707|7.524993|10.808651|17.849501|36.858105| |3.349000|3.396109|2.888955|4.459750|0.136420|5.354435|5.870150|6.294909|8.572100|10.536439|12.520764|36.858105| |2.985429|2.965177|2.636281|3.696327|0.117276|4.056849|4.562773|4.771327|6.044501|7.138960|8.172400|13.680507|73.516695| |2.462954|2.482398|2.259117|3.016988|0.092659|3.261631|3.846294|4.048204|4.909077|5.411435|5.247130|8.134814|24.262549|36.858105| |4.974649|7.661492|6.529352|13.158127|0.259418|7.713035|8.250584|6.056962|5.802774|7.385187|4.542424|3.964353|5.937822|2.861085|53.358707| |4.175531|6.091545|5.304718|7.510037|0.155505|6.131296|8.144868|5.936853|5.280745|6.051654|3.620709|3.289226|4.943394|2.466458|17.644091|36.858105| |3.188486|4.231051|4.096052|5.067895|0.120502|4.357319|5.736324|4.664640|4.316577|4.826550|3.088063|2.980545|4.601000|2.375015|10.931458|12.389072|36.858105| |3.114892|3.998741|3.881164|5.219793|0.134014|4.455319|5.439852|4.585952|4.479730|5.191810|3.480298|3.486942|5.400094|2.797309|11.305630|8.021570|12.620220|36.858105| |3.828970|5.062371|4.750586|7.647760|0.203613|5.840835|6.398584|5.231260|5.275116|6.613604|4.461730|4.269389|6.489005|3.199623|18.559807|8.187396|8.060957|13.643837|36.858105| |3.541583|4.287856|4.102632|6.188359|0.197209|5.088243|5.429443|4.741873|5.080826|6.504089|4.956608|5.005120|7.962143|3.886741|10.311385|5.180199|5.178834|7.905897|13.763536|36.858105| |2.813981|3.273362|3.214164|4.276887|0.130231|3.812950|4.361144|3.979317|4.255188|5.093916|3.970163|4.377834|7.384571|3.930511|6.945155|4.087241|4.489989|6.920767|7.974804|13.664390|36.858105| |2.491995|2.924925|2.898038|3.669523|0.105145|3.339153|4.020706|3.676394|3.809681|4.360052|3.238075|3.554869|5.900147|3.256248|6.234585|4.058454|4.947802|7.961024|6.861101|7.872787|13.803469|36.858105| |2.589649|3.144169|3.108974|3.919677|0.106197|3.527725|4.370437|3.888817|3.886323|4.389967|3.084957|3.253986|5.210905|2.813020|7.225427|5.114827|7.277396|13.872995|7.914175|6.820819|7.949665|13.658365|36.858105| |17.564853|8.816081|7.016942|5.472269|0.142878|4.809512|6.019871|5.012533|4.811852|5.508762|3.593813|2.817773|4.563089|2.168072|5.595641|3.657952|2.875066|2.753781|3.255814|3.011508|2.469424|2.228047|2.325104|0.500000| |17.578922|8.704850|5.486244|6.745953|0.169328|7.187806|8.764349|7.245796|7.010392|8.184644|4.875648|3.549016|5.488062|2.533425|6.196158|3.971435|3.037376|2.966082|3.590240|3.337417|2.690554|2.397293|2.488372|0.302993|0.500000| |17.510009|8.749368|6.817538|6.823706|0.209080|5.737978|6.264785|5.320118|5.521436|6.937712|4.849773|3.539634|5.782783|2.634939|6.296165|3.720277|2.969941|3.015850|3.772803|3.680281|2.918310|2.524191|2.556594|0.302236|0.300570|0.500000| |8.936521|17.563453|8.879084|8.873401|0.175747|6.964767|9.285604|6.412065|5.622727|6.511014|3.807814|3.087274|4.747081|2.282603|9.385323|6.661959|4.392387|3.876013|4.588673|3.761311|2.976682|2.752317|3.036765|0.213164|0.214169|0.173634|0.500000| |6.854819|8.772048|17.520873|6.821133|0.206883|4.541237|5.123321|4.192265|4.185418|5.142392|3.616429|2.985645|4.969865|2.377003|7.960894|4.485751|3.694880|3.725278|4.681953|4.345073|3.388351|2.965655|3.073538|0.172207|0.139360|0.201991|0.173214|0.500000| |5.489834|8.733357|17.611805|6.824526|0.169632|4.535024|5.454266|4.290835|4.084742|4.848304|3.213716|2.762789|4.471629|2.194693|9.965674|6.244334|4.920421|4.480561|5.291381|4.311647|3.408378|3.154636|3.493888|0.142503|0.122240|0.139311|0.211480|0.302094|0.500000| |6.988538|8.822638|17.550957|5.478053|0.142116|4.078326|5.043846|4.085010|3.894350|4.520337|3.022836|2.529217|4.151825|2.025542|6.609948|4.343991|3.481263|3.234276|3.758751|3.326196|2.720695|2.498895|2.673689|0.213651|0.142526|0.170137|0.212977|0.301788|0.301354|0.500000| |4.910776|4.809114|3.972963|6.602055|0.243751|7.003348|6.591537|6.257202|7.919152|12.534890|17.674247|8.898418|13.355270|4.912558|6.796330|3.748523|3.203407|3.676919|4.937156|5.780877|4.391782|3.440555|3.233355|0.107474|0.138649|0.156636|0.111206|0.119021|0.100151|0.093310|0.500000| |4.324447|3.898317|3.174961|4.733829|0.146737|5.886758|6.347888|6.885533|9.831846|12.555244|17.633202|8.867455|12.961906|4.864631|5.066859|3.092796|2.658159|2.915482|3.588285|3.910152|3.276633|2.746111|2.625808|0.098392|0.134646|0.132048|0.096157|0.091508|0.080042|0.078571|0.302836|0.500000| |3.046308|3.051738|2.585745|3.846423|0.112018|4.812297|5.700880|6.582491|9.251198|9.435536|8.856588|17.536556|16.499943|7.281133|4.717095|3.023379|2.750455|3.122629|3.645284|4.036625|3.664358|3.142687|2.941116|0.072434|0.091785|0.087453|0.079273|0.072964|0.068927|0.064004|0.174176|0.214896|0.500000| |3.245923|3.463974|2.981556|4.735854|0.142315|5.492681|6.011828|6.169670|7.789492|9.656659|8.849880|17.532313|16.506605|7.193709|6.127215|3.699188|3.432149|4.204995|5.193986|6.290811|5.530600|4.390722|3.951510|0.076104|0.093569|0.093623|0.088069|0.084998|0.081132|0.071566|0.210684|0.173744|0.300604|0.500000| |2.301294|2.294795|2.128249|2.718304|0.084170|2.860132|3.394694|3.531208|4.189648|4.611717|4.396412|5.866622|16.891206|17.626112|3.507929|2.228518|2.157571|2.519025|2.859022|3.467767|3.551701|2.962453|2.550606|0.056921|0.065111|0.069111|0.058435|0.062841|0.057287|0.053445|0.119806|0.117970|0.147389|0.146603|0.500000| |2.315467|2.316437|2.088958|2.772891|0.082937|3.084211|3.747517|4.063460|4.947253|5.161653|4.768736|7.218223|16.463224|17.520708|3.575025|2.322919|2.231170|2.571891|2.878330|3.343845|3.362963|2.907910|2.580134|0.057023|0.067160|0.067861|0.060073|0.060242|0.056379|0.052531|0.117959|0.127748|0.216455|0.173204|0.299721|0.500000| |2.387275|2.471321|2.272086|3.043991|0.092741|3.231690|3.822919|3.953598|4.670064|5.177400|4.739960|7.224496|16.461969|17.517924|4.075337|2.587652|2.552467|3.087464|3.479141|4.328558|4.650524|3.831852|3.195247|0.058479|0.067514|0.070207|0.063414|0.066184|0.062280|0.056245|0.126645|0.116479|0.176419|0.213589|0.299608|0.299459|0.500000| |4.045682|5.501711|4.446281|6.823709|0.140986|6.828362|10.376203|7.285023|6.095588|6.653162|3.765873|3.439651|5.027086|2.511506|12.265175|17.590356|8.767258|6.501295|6.595813|4.605938|3.740949|3.719890|4.561337|0.098034|0.112692|0.098872|0.174476|0.106359|0.134731|0.105286|0.103672|0.089535|0.090098|0.107051|0.062326|0.066759|0.072797|0.500000| |4.361232|6.568517|6.006572|6.611349|0.139268|5.290430|7.305885|5.369330|4.717534|5.297753|3.214976|2.870166|4.412256|2.206176|12.296539|17.610746|8.692108|5.827775|5.959843|4.220542|3.428121|3.396611|4.137693|0.110073|0.112495|0.104679|0.220199|0.131534|0.205834|0.140802|0.093039|0.078576|0.073957|0.086960|0.056130|0.057973|0.063524|0.302152|0.500000| |2.825956|3.588985|3.403111|4.180304|0.100448|3.891422|5.395346|4.540795|4.137021|4.441547|2.828692|2.787448|4.292114|2.253284|7.937953|8.717116|17.580550|8.726994|5.920850|4.262465|3.907114|4.450650|6.458074|0.071639|0.076513|0.072902|0.106011|0.085718|0.109318|0.083132|0.079496|0.068495|0.073180|0.088819|0.056733|0.059678|0.067375|0.223533|0.190218|0.500000| |3.014929|3.974974|4.136269|4.425086|0.108498|3.693133|4.847982|4.002575|3.733219|4.160841|2.730288|2.617646|4.149689|2.154251|8.875741|8.746652|17.528468|8.882763|6.404755|4.517210|4.031192|4.458032|6.262205|0.077284|0.078265|0.078385|0.114275|0.103484|0.144573|0.099387|0.079781|0.066474|0.067107|0.082043|0.055192|0.056105|0.063984|0.175437|0.222397|0.302014|0.500000| |3.913889|4.538808|4.287678|6.576415|0.243883|5.361408|5.458220|4.825612|5.354625|7.189210|5.987858|5.701889|9.390787|4.284194|9.102244|4.518779|4.216686|5.608345|8.831960|17.743895|8.924516|5.635064|4.927569|0.090668|0.101700|0.117970|0.106140|0.131895|0.118631|0.096203|0.216743|0.128389|0.121252|0.186877|0.107093|0.099694|0.127359|0.114324|0.106970|0.098840|0.105112|0.500000| |2.611668|2.928269|2.887988|3.701345|0.115568|3.384050|3.890839|3.641622|3.968508|4.701584|3.853748|4.392517|7.979330|4.406324|5.600478|3.361234|3.583361|4.975929|5.670489|8.935248|17.706760|8.943405|5.648132|0.064106|0.069666|0.076579|0.073656|0.086061|0.083197|0.069075|0.118955|0.090159|0.101473|0.148958|0.113333|0.101193|0.149035|0.087190|0.080815|0.089027|0.091607|0.217238|0.500000| |2.191013|2.512357|2.504232|3.046267|0.087425|2.835574|3.482440|3.251959|3.376424|3.774529|2.839095|3.166741|5.408624|3.098751|4.955406|3.335347|4.009925|5.656562|4.946407|5.616422|8.923006|17.724493|8.872791|0.055087|0.058870|0.061830|0.066186|0.071368|0.075034|0.061171|0.082801|0.068374|0.079375|0.105877|0.079590|0.077517|0.102349|0.086652|0.079916|0.104635|0.103598|0.124158|0.215348|0.500000| |2.310839|2.767351|2.754830|3.304818|0.088468|3.043561|3.901873|3.519577|3.469684|3.806404|2.658803|2.805210|4.535207|2.490440|5.863452|4.470662|6.561888|8.947181|5.630382|4.923307|5.647563|8.872251|17.696979|0.058542|0.062021|0.062918|0.075773|0.074892|0.086101|0.067319|0.076308|0.064182|0.072163|0.092288|0.063300|0.064520|0.078013|0.113494|0.104480|0.181330|0.166519|0.107067|0.124091|0.213743|0.500000| 965.310176 -6068.629358 2363.290599 -132.814475 -2872.843057 1906.527939 -966.315117 2.001041 407AC00000000003 431104D12D76EDD6 429AE4D8C643D6A8 41205827FFFFFFFF 4014000000000004 4262D1E5F2C83FFF