Version2.4 2021-04-29T22:55:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCC[C@@H](C)Nc1ccc(cc1)c2coc(n2)C C37293981 RHF 6-31G(d) (6D,7F) CCCC[C@@H](C)Nc1ccc(cc1)c2coc(n2)C C01[X(C16H22N2O1)] 117 C1 329 CCCC[C@H](Nc1ccc(cc1)c1coc(n1)C)C CCCC[C@H](Nc1ccc(cc1)c1coc(n1)C)C CCCC[C@@H](C)Nc1ccc(cc1)c2coc(C)n2 InChIKey=AWYNQNFKAJBXDF-GFCCVEGCSA-N InChI=1S/C16H22N2O/c1-4-5-6-12(2)17-15-9-7-14(8-10-15)16-11-19-13(3)18-16/h7-12,17H,4-6H2,1-3H3/t12-/m1/s1 InChI=1/C16H22N2O/c1-4-5-6-12(2)17-15-9-7-14(8-10-15)16-11-19-13(3)18-16/h7-12,17H,4-6H2,1-3H3/t12-/m1/s1 CCCC[C@@H](C)Nc1ccc(cc1)c2coc(n2)C C01[X(C16H22N2O1)] 117 C01 329 CCCC[C@H](Nc1ccc(cc1)c1coc(n1)C)C CCCC[C@H](N[C]1[CH][CH][C]([CH][CH]1)[C]1=COC(=[N]1)C)C CCCC[C@@H](C)N[C]1[CH][CH][C]([CH][CH]1)c2coc(C)n2 InChIKey=AWYNQNFKAJBXDF-GFCCVEGCSA-N InChI=1S/C16H22N2O/c1-4-5-6-12(2)17-15-9-7-14(8-10-15)16-11-19-13(3)18-16/h7-12,17H,4-6H2,1-3H3/t12-/m1/s1 InChI=1/C16H22N2O/c1-4-5-6-12(2)17-15-9-7-14(8-10-15)16-11-19-13(3)18-16/h7-12,17H,4-6H2,1-3H3/t12-/m1/s1 1327.1367077719 -802.466635 1-A 10146.6335 70 259 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63132 -15.56086 -15.54733 -11.32708 -11.27389 -11.27256 -11.26241 -11.25618 -11.23569 -11.23154 -11.22512 -11.22393 -11.22094 -11.21720 -11.21583 -11.21536 -11.21215 -11.21188 -11.20829 -1.48984 -1.24392 -1.23043 -1.14128 -1.08551 -1.06783 -1.03822 -1.01010 -0.99229 -0.96764 -0.94977 -0.88126 -0.84985 -0.84126 -0.80851 -0.79436 -0.78139 -0.76946 -0.72316 -0.70256 -0.66578 -0.65711 -0.64702 -0.63358 -0.61394 -0.60390 -0.59690 -0.59324 -0.57964 -0.57656 -0.57192 -0.56715 -0.56305 -0.56034 -0.54926 -0.53318 -0.52516 -0.51567 -0.50823 -0.49501 -0.48885 -0.47741 -0.46929 -0.46438 -0.45890 -0.44384 -0.44174 -0.41006 -0.34267 -0.33156 -0.26184 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13340 0.15215 0.19263 0.22116 0.23923 0.23977 0.25081 0.25810 0.26849 0.27692 0.28136 0.29013 0.29288 0.30352 0.31031 0.31281 0.32497 0.32938 0.33395 0.33538 0.33783 0.34453 0.35237 0.36104 0.36484 0.36955 0.39374 0.39563 0.40504 0.40932 0.42242 0.43021 0.43641 0.44497 0.45507 0.46358 0.48405 0.49424 0.51945 0.53747 0.55181 0.57352 0.61107 0.62084 0.66177 0.68770 0.69205 0.70982 0.71773 0.73680 0.74571 0.75058 0.75375 0.75871 0.76483 0.76965 0.78319 0.79189 0.79744 0.81355 0.82141 0.82802 0.82907 0.83970 0.84460 0.84747 0.85232 0.86103 0.86719 0.87809 0.88173 0.91523 0.92024 0.93207 0.93761 0.95672 0.95739 0.97144 0.97953 1.00012 1.01382 1.02693 1.04388 1.04455 1.05828 1.06451 1.08105 1.09285 1.10621 1.11095 1.12022 1.12945 1.14257 1.14917 1.15225 1.16124 1.16448 1.16664 1.16911 1.17642 1.17979 1.18462 1.19636 1.20182 1.20648 1.21368 1.21764 1.22071 1.22352 1.23383 1.23805 1.24931 1.25300 1.26857 1.27066 1.27539 1.29366 1.29822 1.30330 1.31061 1.31835 1.35600 1.37939 1.41114 1.42994 1.44634 1.45942 1.48774 1.49798 1.51624 1.53203 1.57025 1.59038 1.60268 1.62476 1.63733 1.64335 1.65658 1.67288 1.70197 1.70504 1.71733 1.72223 1.74170 1.75022 1.76865 1.77458 1.78410 1.80561 1.81684 1.84243 1.87080 1.88191 1.92703 1.93245 1.95598 2.00418 2.01035 2.03251 2.09136 2.10285 2.11771 2.12856 2.13985 2.15542 2.16372 2.17631 2.20430 2.21601 2.22951 2.23756 2.24094 2.24508 2.25145 2.27896 2.28641 2.30087 2.32360 2.34317 2.34535 2.35575 2.37255 2.39017 2.40849 2.42728 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6.1480 2.9510 0.5342 3.1496 18.0973 251.3969 10.1528 142.8574 5.3172 207.3864 9.1767 7.4496 68.5525 42.0146 32.9027 21.9949 22.6214 22.7449 10.5908 4.5638 53.1373 27.0656 184.1921 15.7984 49.1323 7.6424 31.3995 16.6260 25.9685 2.7860 4.0797 10.3277 1.5433 2.0608 5.8851 0.1086 0.0560 0.4754 0.2714 0.4466 0.7965 0.2895 0.3210 0.3542 1.5123 0.0616 0.2151 1.1867 0.9359 1.8627 2.0384 3.7402 4.0390 0.2130 1.2286 1.9250 1.0107 2.5842 1.5226 6.5370 10.3761 4.2911 4.5997 1.6570 1.7027 0.1105 0.8576 3.7442 11.5130 17.0141 3.0220 1.4366 2.0867 14.2522 2.4294 18.6810 6.0750 10.8404 3.9809 2.0502 2.4570 1.4091 4.2578 11.4928 11.8369 3.2746 0.5007 15.8604 2.5938 10.5262 2.2185 4.5641 17.8256 6.0080 49.0223 21.0607 6.7095 0.9299 28.6855 141.7445 16.4674 32.9481 15.1951 1.3163 3.8118 4.1269 3.8181 6.7607 8.8245 3.7100 2.8965 13.7566 17.4606 26.3656 5.3619 24.5170 43.2386 13.9676 15.2397 5.5982 0.6472 1.7455 13.0095 14.1836 36.5486 498.3046 544.3828 33.5685 74.9238 22.6719 115.2763 146.7159 61.7218 143.7161 192.2206 49.7047 10.6857 107.1599 89.2134 17.3246 107.3158 62.6890 59.4016 70.3693 47.8024 67.8000 99.9471 56.6172 67.1124 0.7401 0.7499 0.7500 0.7227 0.7489 0.6968 0.5181 0.7215 0.4741 0.6293 0.3844 0.6863 0.1322 0.7391 0.1172 0.7287 0.2438 0.1579 0.1478 0.1690 0.7486 0.7352 0.3570 0.6500 0.4995 0.7427 0.4576 0.6153 0.6641 0.6382 0.2232 0.4236 0.7374 0.7496 0.6753 0.2291 0.7499 0.0807 0.7237 0.4200 0.2190 0.4063 0.6682 0.1962 0.4759 0.1481 0.7483 0.7424 0.3189 0.7499 0.7478 0.7500 0.3827 0.2244 0.7464 0.4330 0.5282 0.1151 0.6705 0.3581 0.2228 0.5038 0.1961 0.1707 0.2915 0.3857 0.2401 0.3881 0.5251 0.7085 0.3601 0.5827 0.5560 0.7498 0.5617 0.4528 0.5142 0.4128 0.4780 0.7066 0.7500 0.5714 0.7109 0.6652 0.7280 0.7500 0.7284 0.7480 0.5852 0.1627 0.2593 0.1999 0.0955 0.3459 0.3668 0.2163 0.2623 0.5365 0.0275 0.0248 0.7299 0.3840 0.0467 0.5346 0.1812 0.5316 0.7098 0.2825 0.7500 0.6761 0.7450 0.3511 0.4891 0.1863 0.2327 0.3986 0.1954 0.8507 0.8571 0.8571 0.8391 0.8564 0.8213 0.6825 0.8382 0.6432 0.7724 0.5553 0.8139 0.2335 0.8500 0.2098 0.8431 0.3920 0.2727 0.2575 0.2892 0.8562 0.8474 0.5262 0.7879 0.6663 0.8524 0.6279 0.7619 0.7982 0.7791 0.3650 0.5951 0.8488 0.8569 0.8062 0.3728 0.8571 0.1493 0.8397 0.5915 0.3594 0.5778 0.8011 0.3280 0.6449 0.2580 0.8561 0.8522 0.4836 0.8571 0.8557 0.8571 0.5535 0.3666 0.8548 0.6044 0.6913 0.2064 0.8028 0.5274 0.3644 0.6700 0.3278 0.2916 0.4514 0.5567 0.3872 0.5592 0.6886 0.8294 0.5295 0.7363 0.7147 0.8570 0.7193 0.6234 0.6792 0.5844 0.6468 0.8281 0.8571 0.7272 0.8310 0.7990 0.8426 0.8571 0.8429 0.8558 0.7384 0.2799 0.4118 0.3332 0.1744 0.5140 0.5367 0.3556 0.4156 0.6984 0.0536 0.0484 0.8439 0.5549 0.0892 0.6967 0.3068 0.6942 0.8303 0.4405 0.8571 0.8067 0.8538 0.5197 0.6569 0.3141 0.3776 0.5700 0.3269 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 6 6 6 6 6 1 6 7 6 6 6 6 6 6 6 6 8 6 7 6 1 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 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 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 1.00783 1641.8514 16520.8332 16928.7322 0.99999 0.00290 0.00435 -0.00288 0.99999 -0.00466 -0.00436 0.00464 0.99998 1 0.05275 0.00524 0.00512 1.09921 0.10924 0.10661 17.32 32.23 48.28 84.92 94.72 111.25 139.03 167.28 198.47 221.00 246.01 286.88 334.98 372.54 384.59 420.57 450.07 485.07 500.31 592.51 603.50 654.87 662.90 737.28 754.25 785.87 836.62 881.69 1005.77 1017.38 1023.53 1107.27 1120.45 1133.98 1160.29 1225.38 1250.76 1307.82 1319.70 1348.72 1357.89 1406.37 1445.16 1487.21 1491.89 1512.33 1537.53 1583.56 1588.10 1590.92 1620.99 1640.40 1647.96 1678.37 1695.15 1707.81 1754.51 1773.73 1783.89 1803.96 1846.75 1882.54 1893.12 1942.77 1960.86 2013.78 2028.91 2056.09 2069.56 2090.93 2110.68 2123.32 2161.23 2165.60 2200.16 2247.47 2251.75 2254.54 2256.74 2270.54 2331.26 2339.68 2348.20 2353.22 2354.33 2365.28 2366.27 2368.21 2384.50 2407.32 2446.05 2552.00 2580.36 2626.56 2633.31 4562.47 4580.54 4588.94 4601.48 4602.95 4618.17 4628.24 4636.56 4661.16 4676.85 4691.40 4693.45 4698.85 4719.83 4720.82 4793.03 4815.06 4830.19 4888.12 4898.37 5034.94 5485.09 0.379929 0.398414 0.399358 0.329686 -802.086706 -802.068221 -802.067277 -802.136949 2.336810D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE CCCC[C@@H](C)Nc1ccc(cc1)c2coc(n2)C C37293981 RHF 6-31G(d) (6D,10F) C1 258.173213 |X|Y|Z| 94.721594 26.740826 21.433130 37.864870 11 6 7 8 9 1 1 |36.858105| |12.465099|36.858105| |7.474342|12.450234|36.858105| |4.866012|7.473622|12.456017|36.858105| |3.718015|4.842296|7.397628|12.431463|36.858105| |3.684579|4.576730|6.982270|8.963498|17.578957|0.500000| |2.970327|3.755370|4.867666|7.529717|12.427544|0.246961|36.858105| |3.523675|4.314239|6.304430|7.830270|13.086680|0.256871|7.655743|53.358707| |2.912933|3.346340|4.494246|5.067601|7.597683|0.194167|6.007794|18.661362|36.858105| |2.591459|2.894013|3.638853|3.950739|5.100383|0.129133|4.482442|10.787475|13.633457|36.858105| |2.229933|2.423119|2.942560|3.119226|3.883684|0.103844|3.596726|7.055763|7.872744|13.821098|36.858105| |2.108670|2.272199|2.758140|2.907756|3.666143|0.103319|3.448605|6.153220|6.741432|7.893019|13.684028|36.858105| |2.273288|2.475454|3.085974|3.285397|4.353797|0.129512|4.034497|7.004466|7.897733|6.937587|8.015672|13.713725|36.858105| |2.661336|2.985632|3.923362|4.307632|6.340681|0.193381|5.431769|10.586621|13.649447|7.973301|6.898054|7.862180|13.782163|36.858105| |1.831909|1.940962|2.284843|2.376513|2.867222|0.081262|2.762662|4.561157|4.433277|5.068562|7.660933|12.947727|7.611204|5.042407|36.858105| |1.703103|1.788330|2.082131|2.148652|2.555502|0.073893|2.481297|3.898924|3.611144|3.842580|5.056565|7.455574|6.163202|4.261268|14.237733|36.858105| |1.537456|1.602962|1.832286|1.882930|2.185560|0.062412|2.140061|3.309734|2.954984|3.210425|4.119654|5.243417|4.335423|3.305937|8.723161|13.996408|73.516695| |1.544555|1.614024|1.839415|1.895331|2.189177|0.061385|2.143662|3.381206|3.025275|3.451230|4.596044|5.412489|4.126982|3.234033|8.990747|8.924060|25.469207|36.858105| |1.694192|1.785258|2.060490|2.136761|2.505436|0.069542|2.436258|3.985405|3.693733|4.443082|6.545757|7.619350|5.054839|3.870990|13.665197|8.635189|15.516058|14.985961|53.358707| |1.397981|1.452149|1.627886|1.671122|1.890185|0.052642|1.861626|2.884581|2.493051|2.828112|3.551405|3.862095|3.129291|2.597348|5.310548|5.372965|14.027172|12.794312|10.437613|36.858105| |17.547003|8.770271|5.454133|4.040208|3.154048|0.086142|2.631967|4.071199|2.522943|2.287864|1.995746|1.889180|2.016492|2.320099|1.662964|1.553725|2.516275|1.424122|2.112689|1.300077|0.500000| |17.536156|8.774801|6.770836|4.498998|3.604519|0.103647|2.882723|4.574801|2.845359|2.501429|2.182894|2.102714|2.296655|2.678791|1.834798|1.722998|2.755670|1.543126|2.290896|1.392828|0.301663|0.500000| |17.537905|8.775627|6.777847|4.496870|3.602592|0.098354|2.855169|4.917491|3.021476|2.740173|2.352694|2.198393|2.338212|2.717983|1.907316|1.761171|2.830931|1.609175|2.412477|1.456730|0.301616|0.301770|0.500000| |8.862088|17.506372|8.845371|6.876634|4.527257|0.121177|3.709178|5.198955|3.031610|2.613693|2.223318|2.115479|2.321857|2.779628|1.823861|1.696725|2.709760|1.526227|2.281185|1.377108|0.212770|0.210717|0.172971|0.500000| |8.864031|17.505562|8.853739|6.864516|4.521330|0.112952|3.650156|5.712431|3.244484|2.886555|2.401433|2.211695|2.363888|2.822289|1.894097|1.732539|2.780208|1.589272|2.399743|1.438073|0.212864|0.172981|0.210719|0.304010|0.500000| |6.867623|8.848586|17.555523|8.852642|6.791574|0.174836|4.474091|9.644238|5.026644|4.147605|3.277387|2.997936|3.292371|4.178566|2.454795|2.205675|3.445732|1.962252|3.021874|1.730658|0.140337|0.169020|0.203778|0.173580|0.211387|0.500000| |6.877406|8.861823|17.495526|8.869507|6.801814|0.210694|4.579770|7.639163|4.324473|3.438374|2.861724|2.769026|3.179378|4.040054|2.306377|2.132252|3.313082|1.846518|2.793803|1.626850|0.140474|0.203992|0.169290|0.211646|0.173715|0.304231|0.500000| |4.542243|6.874172|8.862198|17.519221|8.911823|0.212041|7.171260|7.717394|4.138633|3.314548|2.724748|2.600383|2.951779|3.752962|2.171625|1.995976|3.128021|1.757911|2.663631|1.559896|0.108726|0.119909|0.111388|0.207708|0.171052|0.173782|0.212470|0.500000| |4.532433|6.866867|8.830965|17.471389|8.864613|0.175013|6.797709|9.755666|4.723893|3.923921|3.068520|2.780526|3.033669|3.851160|2.289541|2.051969|3.233566|1.853880|2.853996|1.648365|0.108604|0.111227|0.119428|0.171699|0.207117|0.210415|0.173506|0.304423|0.500000| |2.618850|3.169326|4.025290|5.476822|8.762888|0.210636|17.572605|9.480791|6.544556|4.857201|4.009292|3.955275|4.752429|6.394505|3.121098|2.789864|4.216396|2.363794|3.678834|2.025464|0.064882|0.071451|0.070959|0.086343|0.085458|0.107079|0.108738|0.143851|0.140097|0.500000| |2.908494|3.678332|4.564216|6.818150|8.766235|0.214227|17.541851|7.574478|4.603270|3.598073|3.024276|2.975792|3.485254|4.465222|2.463182|2.266215|3.505540|1.954997|2.970417|1.713815|0.072402|0.079432|0.075902|0.105539|0.097677|0.111425|0.123437|0.213684|0.165286|0.301192|0.500000| |2.867190|3.646077|4.488253|6.880520|8.785310|0.173570|17.526237|9.296432|5.333682|4.346094|3.462183|3.201555|3.554811|4.531408|2.603080|2.318201|3.614694|2.067562|3.204711|1.817001|0.071646|0.075582|0.077053|0.099497|0.102864|0.116902|0.111953|0.179512|0.203395|0.301486|0.301125|0.500000| |3.476860|4.296767|5.855383|7.330525|9.265294|0.181887|6.751933|25.985491|9.541379|7.654530|4.934018|4.077475|4.325328|5.815972|3.114569|2.646595|4.081485|2.386636|3.834662|2.067020|0.083246|0.089379|0.100180|0.104402|0.122667|0.186741|0.136049|0.147891|0.220781|0.166473|0.139192|0.193924|0.500000| |2.643020|2.962114|3.636225|3.936186|4.743826|0.115349|4.194835|9.909171|8.897476|17.691645|8.965007|5.632949|4.983475|5.655925|4.131523|3.242674|5.023207|3.087963|5.287975|2.626815|0.065235|0.069468|0.078459|0.073491|0.084276|0.117019|0.092264|0.090861|0.113898|0.120402|0.094200|0.119202|0.232253|0.500000| |2.060517|2.213896|2.614394|2.742745|3.268457|0.086722|3.080862|5.727300|5.625150|8.965157|17.747580|8.933659|5.682673|4.967400|7.100078|4.744089|7.393052|4.993811|10.164169|3.951698|0.051802|0.055728|0.060699|0.056499|0.061640|0.080790|0.070110|0.067256|0.076345|0.093582|0.073326|0.084502|0.116617|0.217108|0.500000| |2.124334|2.288765|2.803320|2.955682|3.803490|0.116696|3.611431|5.686330|5.647370|4.984625|5.668912|8.900579|17.702534|9.010154|6.988410|6.764290|8.116111|4.054547|6.312298|3.080749|0.052689|0.060350|0.060164|0.060443|0.060243|0.081391|0.081831|0.075731|0.075208|0.117613|0.090206|0.087819|0.099022|0.108026|0.124391|0.500000| |2.770136|3.131397|4.171775|4.612612|6.963576|0.247932|5.887046|9.554719|8.856140|5.646688|4.968499|5.635468|8.989982|17.755591|4.122215|3.729566|5.251107|2.828624|4.428970|2.321714|0.066785|0.078811|0.077002|0.082437|0.080363|0.117980|0.124714|0.114950|0.109286|0.189745|0.140641|0.127884|0.144347|0.123855|0.107827|0.219931|0.500000| 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