Version2.4 2021-04-30T01:09:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cnccc1[C@@H]2c3cc4c(cc3CCN2)OCO4 C19626204 RHF 6-31G(d) (6D,7F) c1cnccc1[C@@H]2c3cc4c(cc3CCN2)OCO4 C01[X(C15H14N2O2)] 93 C1 313 n1ccc(cc1)[C@H]1NCCc2c1cc1OCOc1c2 n1ccc(cc1)[C@H]1NCCc2c1cc1OCOc1c2 C1Cc2cc3OCOc3cc2[C@H](N1)c4ccncc4 InChIKey=PXLNJUIKXVJSQD-OAHLLOKOSA-N InChI=1S/C15H14N2O2/c1-4-16-5-2-10(1)15-12-8-14-13(18-9-19-14)7-11(12)3-6-17-15/h1-2,4-5,7-8,15,17H,3,6,9H2/t15-/m1/s1 InChI=1/C15H14N2O2/c1-4-16-5-2-10(1)15-12-8-14-13(18-9-19-14)7-11(12)3-6-17-15/h1-2,4-5,7-8,15,17H,3,6,9H2/t15-/m1/s1 c1cnccc1[C@@H]2c3cc4c(cc3CCN2)OCO4 C01[X(C15H14N2O2)] 93 C01 313 n1ccc(cc1)[C@H]1NCCc2c1cc1OCOc1c2 [N]1[CH][CH][C]([CH][CH]1)[C@H]1NCC[C]2[C]1[CH][C]1[C]([CH]2)OCO1 [CH]1[CH][C]([CH][CH][N]1)[C@H]2NCC[C]3[CH][C]4OCO[C]4[CH][C]23 InChIKey=PXLNJUIKXVJSQD-OAHLLOKOSA-N InChI=1S/C15H14N2O2/c1-4-16-5-2-10(1)15-12-8-14-13(18-9-19-14)7-11(12)3-6-17-15/h1-2,4-5,7-8,15,17H,3,6,9H2/t15-/m1/s1 InChI=1/C15H14N2O2/c1-4-16-5-2-10(1)15-12-8-14-13(18-9-19-14)7-11(12)3-6-17-15/h1-2,4-5,7-8,15,17H,3,6,9H2/t15-/m1/s1 1386.5213230693 -834.7746403 1-A 5254.9177 67 246 313 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60482 -20.60346 -15.55672 -15.55334 -11.35162 -11.29531 -11.29299 -11.27589 -11.26556 -11.26222 -11.25508 -11.25432 -11.24346 -11.24222 -11.23693 -11.23591 -11.23371 -11.22840 -11.22784 -1.49186 -1.38070 -1.26074 -1.23897 -1.16164 -1.10421 -1.05871 -1.03816 -1.02919 -0.99943 -0.94208 -0.88948 -0.86311 -0.85828 -0.85340 -0.81478 -0.78401 -0.72787 -0.72468 -0.70743 -0.69292 -0.68207 -0.66390 -0.64668 -0.64469 -0.62388 -0.61868 -0.60362 -0.59437 -0.58691 -0.57050 -0.56961 -0.55586 -0.54993 -0.54527 -0.53550 -0.53054 -0.51839 -0.50839 -0.48338 -0.47517 -0.44089 -0.40548 -0.38512 -0.36627 -0.34026 -0.33187 -0.29492 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12626 0.13770 0.13914 0.16463 0.23210 0.25245 0.26180 0.26289 0.27394 0.28280 0.29494 0.29584 0.30471 0.30774 0.31773 0.32120 0.32728 0.34091 0.34686 0.35391 0.36005 0.37714 0.39628 0.40185 0.41091 0.41621 0.43309 0.43788 0.46155 0.49252 0.50352 0.51317 0.52580 0.53586 0.54100 0.57407 0.60314 0.61940 0.65664 0.68808 0.70340 0.70705 0.71559 0.72161 0.72347 0.73650 0.74900 0.75875 0.76446 0.77390 0.78941 0.79237 0.80870 0.81374 0.82255 0.82551 0.83031 0.83402 0.84394 0.85065 0.86920 0.88674 0.90662 0.90927 0.91804 0.92017 0.93721 0.94766 0.95932 0.96705 0.98848 0.99475 1.00364 1.02937 1.03578 1.05081 1.05359 1.07226 1.08444 1.09493 1.09842 1.10170 1.11545 1.12123 1.12149 1.12713 1.13837 1.14087 1.15182 1.15879 1.16149 1.16382 1.18374 1.19482 1.20788 1.21884 1.23717 1.24334 1.24666 1.26125 1.27331 1.27914 1.29044 1.30375 1.32769 1.35865 1.36314 1.36860 1.38281 1.39775 1.40954 1.43886 1.44431 1.46612 1.47632 1.48108 1.50005 1.51030 1.54527 1.56573 1.58947 1.61055 1.62298 1.63419 1.65176 1.69203 1.69792 1.72448 1.74308 1.74737 1.75106 1.77156 1.77526 1.79946 1.80356 1.81862 1.82641 1.85440 1.87650 1.93712 1.94192 1.96792 1.97724 1.99251 2.03238 2.05502 2.07316 2.10689 2.11858 2.13583 2.16204 2.16794 2.17677 2.18355 2.19295 2.20429 2.21815 2.22299 2.23632 2.24838 2.26208 2.27881 2.28979 2.31646 2.32724 2.34250 2.36343 2.37254 2.38686 2.41667 2.42285 2.44080 2.45681 2.46078 2.48856 2.50555 2.50881 2.53291 2.53896 2.55357 2.55897 2.58688 2.59864 2.61235 2.62959 2.64026 2.65956 2.67791 2.68172 2.70658 2.71924 2.73406 2.74899 2.76930 2.80194 2.82032 2.83290 2.84308 2.90742 2.91183 2.94803 2.94940 2.96062 2.98851 3.02975 3.04781 3.06404 3.06629 3.07404 3.08096 3.09157 3.11362 3.13551 3.15847 3.17635 3.19598 3.24884 3.28649 3.29407 3.33401 3.38112 3.41501 3.44183 3.49632 3.65459 3.81333 3.89023 4.39179 4.40205 4.49979 4.53531 4.54704 4.57401 4.63466 4.67084 4.71227 4.72086 4.72413 4.77071 4.79856 4.88018 4.90162 5.01037 5.05623 5.12347 5.41528 11.46080 1.6958 2.3867 -1.7934 3.4334 |XX|YY|ZZ|XY|XZ|YZ| -115.0739 -106.4786 -105.9641 -10.5070 5.0095 1.4268 |XX|YY|ZZ|XY|XZ|YZ| -5.9017 2.6936 3.2081 -10.5070 5.0095 1.4268 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 102.3412 29.4008 5.0318 39.5132 3.5765 -30.1294 -9.8926 -8.5351 -6.8742 -6.3276 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -4750.3694 -1984.6035 -426.5357 -354.2436 60.8738 -140.2386 8.6864 -13.3102 -1.6221 -1047.6080 -784.6905 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0.8567 0.8128 0.8570 0.7310 0.7916 0.2622 0.4879 0.8047 0.5896 0.8570 0.7716 0.6385 0.8498 0.4132 0.6601 0.7928 0.8568 0.8530 0.7637 0.8226 0.6587 0.4279 0.3176 0.6014 0.7651 0.7468 0.8527 0.8571 0.7955 0.7073 0.8109 0.4363 0.5001 0.6583 0.8555 0.8541 0.8250 0.8419 0.3677 0.3699 0.2337 0.7627 0.2787 0.4925 0.7094 0.7785 0.6102 0.2676 0.4530 0.4208 0.2925 0.4709 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 6 6 7 6 6 6 6 1 6 6 6 6 6 6 6 6 7 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 12.00000 15.99491 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 3017.06019 6667.67812 8827.62503 0.99999 -0.00350 0.00295 0.00349 0.99999 0.00333 -0.00296 -0.00332 0.99999 1 0.02871 0.01299 0.00981 0.59818 0.27067 0.20444 58.63 73.69 79.20 106.75 188.09 222.52 326.95 328.11 415.32 431.52 480.26 488.39 589.41 616.98 636.39 665.37 687.75 772.86 856.21 900.14 953.20 1031.71 1058.30 1063.98 1127.14 1151.83 1163.75 1189.40 1229.85 1315.44 1328.17 1334.47 1349.42 1418.07 1418.31 1453.25 1471.13 1505.00 1566.76 1573.49 1578.66 1623.01 1639.10 1690.13 1690.68 1702.03 1704.16 1725.58 1737.15 1798.59 1815.95 1831.18 1876.61 1896.99 1912.26 1928.20 1941.17 1943.92 1960.35 2004.64 2084.77 2102.80 2154.57 2163.86 2192.45 2236.29 2269.89 2273.22 2305.33 2341.12 2360.31 2394.78 2412.61 2417.03 2466.72 2553.89 2610.50 2618.01 2641.53 4476.81 4504.47 4611.57 4663.53 4673.93 4687.62 4791.10 4829.58 4845.13 4860.42 4870.69 4895.77 4905.37 5425.24 0.288605 0.302125 0.303069 0.246524 -834.486035 -834.472515 -834.471571 -834.528117 1.896562D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cnccc1[C@@H]2c3cc4c(cc3CCN2)OCO4 C19626204 RHF 6-31G(d) (6D,10F) C1 254.105528 |X|Y|Z| 58.219782 39.041769 18.468969 34.754756 19 6 7 8 15 2 2 |36.858105| |13.805518|36.858105| |7.977867|14.371155|53.358707| |7.062156|8.447773|19.703000|36.858105| |8.037681|7.077155|10.874703|13.717061|36.858105| |13.698010|7.987301|9.286129|7.971600|13.766297|36.858105| |7.505837|5.021849|6.011368|5.013073|7.516569|12.523516|36.858105| |5.603690|4.230903|5.456109|4.816853|7.409288|8.987546|17.417092|0.500000| |5.953687|4.269831|5.073663|4.034760|5.352585|7.495316|12.447627|0.249298|36.858105| |5.285061|4.144010|5.130172|4.118139|5.242424|6.399032|7.533109|0.184876|13.509861|36.858105| |4.033697|3.363854|4.192021|3.252219|3.842291|4.443920|5.056676|0.129198|8.030047|14.016146|36.858105| |3.528164|2.940147|3.608766|2.744744|3.194442|3.754021|4.452842|0.112804|6.931477|7.951452|13.779619|36.858105| |3.671144|2.964168|3.570570|2.705764|3.197033|3.901620|4.965718|0.122132|7.856495|6.777952|7.960098|14.010445|36.858105| |4.597947|3.482288|4.121062|3.165640|3.915389|5.115656|7.503123|0.169926|13.751855|7.855773|6.938919|8.026796|13.521115|36.858105| |4.154747|3.196841|3.777318|2.871154|3.486408|4.486430|6.443180|0.150615|7.540350|4.982778|4.471265|5.075483|7.577929|12.571498|36.858105| |4.426344|3.377526|4.056925|3.162916|3.963213|5.095483|7.861990|0.191766|6.754538|4.521033|3.794635|3.925827|5.031209|7.612204|12.537466|36.858105| |6.456360|4.489137|5.220097|4.090487|5.389734|7.884847|13.114574|0.251142|7.771487|5.085492|3.955575|3.816229|4.553545|6.851288|7.929613|13.144734|53.358707| |2.895714|2.520825|3.147589|2.371144|2.667645|3.011530|3.393082|0.088383|4.660273|5.407951|8.534667|14.040733|7.759860|5.173398|3.837137|3.096267|4.087289|73.516695| |2.809927|2.510858|3.208055|2.435880|2.703299|2.946911|3.190006|0.084845|4.205998|5.366314|8.596362|8.597662|5.365334|4.206829|3.197851|2.736558|3.731428|24.039988|36.858105| |3.365028|2.980501|3.826134|2.946511|3.317297|3.605193|3.826035|0.101321|5.172870|7.761913|14.020807|8.533087|5.408227|4.661163|3.402525|2.989644|4.237692|14.912496|13.537377|73.516695| |17.754377|8.916345|7.746976|5.053649|5.679735|8.880681|6.926358|0.139856|6.085439|5.090689|4.067659|3.732749|4.026774|5.091585|4.720030|4.782901|9.268835|5.401099|2.858838|5.933007|0.500000| |8.929464|17.705627|12.705983|5.928948|5.056617|5.660146|4.081103|0.096724|3.661448|3.566337|3.036914|2.723710|2.748706|3.140866|2.933435|3.025767|5.241280|4.234689|2.361741|4.875031|0.214533|0.500000| |5.048237|5.920300|12.732217|17.698617|8.898269|5.656045|4.077518|0.114100|3.404136|3.539772|2.893979|2.459077|2.402687|2.748107|2.513405|2.760948|4.652738|3.851935|2.253093|4.793343|0.109213|0.129978|0.500000| |5.667899|5.058497|7.764397|8.909871|17.712891|8.873123|6.906615|0.225842|5.045510|5.012041|3.728741|3.103361|3.092600|3.748664|3.350447|3.868913|6.753317|4.638550|2.664161|5.782130|0.123941|0.109310|0.214899|0.500000| |5.520682|4.533872|5.887779|4.936434|6.366919|7.003319|6.962408|0.182135|8.769782|17.750403|8.992629|5.655336|4.905184|5.597240|4.056687|3.939743|6.285838|7.786897|4.669943|12.239046|0.136476|0.105213|0.117523|0.169444|0.500000| |3.153295|2.610216|3.158894|2.370640|2.742230|3.276826|4.050140|0.101771|5.601569|4.903408|5.651557|8.967696|17.729047|8.792269|7.016143|4.583553|5.397443|12.194539|4.659306|7.774942|0.096887|0.068461|0.059142|0.073992|0.106728|0.500000| |4.212171|3.261812|3.761084|2.773618|3.263390|4.221751|5.472975|0.124737|6.129399|4.374319|4.017608|4.567626|6.494561|8.901203|17.532603|8.923793|9.543200|6.381991|2.992907|5.602438|0.140649|0.085238|0.067184|0.084935|0.101495|0.177586|0.500000| |3.364144|2.706589|3.273562|2.495921|2.971804|3.625570|4.913465|0.124584|5.719801|4.228260|4.029294|4.777923|7.134852|8.893413|17.541467|8.854575|7.743850|6.714389|3.095540|5.639171|0.103463|0.069857|0.061935|0.081105|0.097263|0.210632|0.302557|0.500000| |3.893691|3.089062|3.723600|2.853101|3.437848|4.248724|5.705031|0.144158|4.935852|3.618620|3.147901|3.287748|4.112226|5.542690|8.855846|17.577712|12.537284|4.796750|2.396312|4.571176|0.117997|0.078595|0.070052|0.092902|0.090147|0.109547|0.220715|0.207687|0.500000| |3.856761|3.048583|3.795467|3.041618|3.851326|4.645276|7.154356|0.207176|6.232819|4.409858|3.723372|3.807293|4.722702|6.681101|8.847523|17.422737|12.212614|5.400636|2.720557|5.274592|0.110343|0.075427|0.075256|0.109719|0.108224|0.119555|0.174438|0.218460|0.301420|0.500000| |5.987314|4.434897|5.320829|4.225660|5.496068|7.307702|9.437140|0.223492|5.737130|4.218288|3.354090|3.201864|3.684374|5.062334|5.801376|9.355373|25.911257|4.635873|2.427040|4.876005|0.164685|0.105309|0.098996|0.142329|0.112011|0.091531|0.148937|0.127825|0.230557|0.211437|0.500000| |2.522057|2.271957|2.951206|2.270058|2.521437|2.690733|2.936487|0.080329|3.744522|4.633753|6.653388|6.655511|4.636246|3.747747|2.942926|2.569705|3.455273|16.567182|17.589721|16.567722|0.070509|0.059184|0.059136|0.070429|0.115621|0.115561|0.075521|0.080784|0.062865|0.072464|0.063178|0.500000| |2.632263|2.404707|3.073289|2.294074|2.483955|2.687485|2.822461|0.074491|3.579392|4.422833|6.319254|6.321115|4.420860|3.578440|2.828854|2.443038|3.363502|16.593824|17.662649|16.597534|0.074678|0.063857|0.059237|0.067278|0.111450|0.111130|0.075440|0.075941|0.060409|0.066736|0.061418|0.297292|0.500000| 833.862240 -4724.626749 1782.313778 -112.845343 -2221.296075 1386.521423 -834.774652 2.001094 408A400000000003 42C57128A78F4FFE 42547B6025C9D9C9 41819A0C00000002 37B16C2614EA07FD 4307086F9FA1C678