Version2.4 2021-04-30T03:48:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ncc1[N+](=O)[O-])N2CCC(CC2)CC(=O)N C48563203 RHF 6-31G(d) (6D,7F) c1cc(ncc1[N+](=O)[O-])N2CCC(CC2)CC(=O)N C01[X(C12H16N4O3)] 99 C1 317 NC(=O)CC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-] NC(=O)CC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-] NC(=O)CC1CCN(CC1)c2ccc(cn2)[N+]([O-])=O InChIKey=AOOBBHZJGNIKCA-UHFFFAOYSA-N InChI=1S/C12H16N4O3/c13-11(17)7-9-3-5-15(6-4-9)12-2-1-10(8-14-12)16(18)19/h1-2,8-9H,3-7H2,(H2,13,17) InChI=1/C12H16N4O3/c13-11(17)7-9-3-5-15(6-4-9)12-2-1-10(8-14-12)16(18)19/h1-2,8-9H,3-7H2,(H2,13,17)/f/h13H2 c1cc(ncc1[N+](=O)[O-])N2CCC(CC2)CC(=O)N C01[X(C12H16N4O3)] 99 C01 317 NC(=O)CC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-] NC(=O)C[C@@H]1CC[N@](CC1)[C]1[CH][CH][C]([CH][N]1)[N]([O])[O] NC(=O)CC1CCN(CC1)[C]2[CH][CH][C]([CH][N]2)N([O])[O] InChIKey=AOOBBHZJGNIKCA-UHFFFAOYSA-N InChI=1S/C12H16N4O3/c13-11(17)7-9-3-5-15(6-4-9)12-2-1-10(8-14-12)16(18)19/h1-2,8-9H,3-7H2,(H2,13,17) InChI=1/C12H16N4O3/c13-11(17)7-9-3-5-15(6-4-9)12-2-1-10(8-14-12)16(18)19/h1-2,8-9H,3-7H2,(H2,13,17)/f/h13H2 1392.1550409143 -906.0283319 1-A 8707.1285 70 247 317 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.58865 -20.58819 -20.53295 -15.84695 -15.59835 -15.59161 -15.56843 -11.35872 -11.34575 -11.30289 -11.28118 -11.27894 -11.27406 -11.26198 -11.24789 -11.24783 -11.24064 -11.23247 -11.23120 -1.62190 -1.40437 -1.40047 -1.32246 -1.24951 -1.22265 -1.13949 -1.12002 -1.07311 -1.04247 -1.01405 -0.95781 -0.90230 -0.88635 -0.85783 -0.82923 -0.80073 -0.78216 -0.77731 -0.73767 -0.73283 -0.72669 -0.72451 -0.69139 -0.67821 -0.65658 -0.64919 -0.63899 -0.63247 -0.61866 -0.61722 -0.59078 -0.58607 -0.58113 -0.56992 -0.56083 -0.54300 -0.52828 -0.51266 -0.48905 -0.48716 -0.47657 -0.47536 -0.46562 -0.44312 -0.43927 -0.42661 -0.42165 -0.41850 -0.40385 -0.31612 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07646 0.11383 0.18938 0.19479 0.20934 0.22182 0.23552 0.24624 0.26426 0.27188 0.28432 0.29002 0.30169 0.31030 0.31606 0.32103 0.32330 0.33448 0.33610 0.34716 0.36144 0.37115 0.38488 0.39848 0.40740 0.41269 0.42364 0.43015 0.44668 0.44973 0.46634 0.48982 0.50757 0.51699 0.52744 0.55821 0.56049 0.58014 0.61843 0.63160 0.67715 0.70260 0.71292 0.72517 0.73473 0.74406 0.75570 0.75971 0.77810 0.78043 0.79058 0.80016 0.80610 0.82445 0.83122 0.83774 0.86576 0.88295 0.88853 0.89594 0.90374 0.91911 0.92632 0.93290 0.94548 0.95641 0.96703 0.97483 0.98089 0.99525 1.00426 1.01137 1.02331 1.03555 1.05344 1.05423 1.06152 1.07658 1.08674 1.08841 1.09395 1.10472 1.11582 1.12748 1.13479 1.13687 1.14728 1.15863 1.17182 1.17602 1.18113 1.18540 1.19418 1.19952 1.20664 1.21284 1.22332 1.23384 1.24610 1.25024 1.26214 1.26697 1.28745 1.29313 1.29349 1.30260 1.31551 1.31672 1.33380 1.36766 1.41400 1.42928 1.45476 1.46118 1.47783 1.49416 1.49971 1.53207 1.55410 1.56507 1.58841 1.59510 1.60838 1.61634 1.64045 1.66467 1.67301 1.67885 1.68925 1.71014 1.73274 1.75230 1.75861 1.77510 1.79290 1.82212 1.84260 1.89072 1.90622 1.92773 1.96753 1.97326 1.98366 1.99382 2.02928 2.04036 2.04445 2.06313 2.07598 2.09945 2.11740 2.11856 2.11895 2.12765 2.13909 2.15144 2.16931 2.18046 2.18996 2.22290 2.23399 2.25550 2.26570 2.27563 2.28972 2.29514 2.30229 2.31989 2.33219 2.33625 2.36719 2.37556 2.39322 2.39655 2.41784 2.43732 2.44633 2.48133 2.48779 2.49399 2.51982 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6.8566 1.2906 4.6135 12.0036 9.4111 1.0762 1.0762 1.0622 1.0667 1.0657 1.0902 1.1024 1.0960 1.0964 1.0904 1.0902 1.0939 1.0923 1.0932 1.0471 1.1054 0.0006 0.0029 0.0034 0.0151 0.0202 0.0287 0.0404 0.0567 0.0838 0.0947 0.1154 0.0465 0.1604 0.2172 0.2274 0.2093 0.3592 0.4824 0.2882 0.4268 0.5358 0.6882 0.2452 0.5090 1.2983 0.6802 0.6693 2.1353 0.7149 0.7946 1.5012 1.4838 4.0025 0.8700 0.9817 1.0029 1.5885 6.2130 1.2069 1.7572 1.0059 1.7238 1.2441 2.3110 1.0602 1.0088 1.6375 1.7465 1.8400 2.0405 1.8321 1.6595 2.0137 2.8930 1.5541 1.4764 2.7608 1.7699 1.8259 1.5946 1.4464 1.8071 1.9465 1.7331 1.8756 2.0944 2.6558 2.4299 2.6156 3.4293 3.6983 1.7456 6.8155 1.7208 1.7594 1.7529 2.0107 4.7442 12.1928 2.4576 8.8217 24.1080 21.5092 6.3557 6.4029 6.3750 6.4129 6.4329 6.6636 6.7755 6.8038 6.9364 7.1651 7.3474 7.5484 7.5620 7.6868 9.0746 10.2354 0.5603 6.3656 4.1988 5.6701 0.8674 1.5783 6.7260 0.8541 3.4598 1.2108 10.7985 264.3864 7.9849 2.0858 6.5768 20.4691 1.0051 3.7669 1.6550 1.2062 4.1046 1.1297 3.7698 10.0541 18.0751 11.2154 27.3834 0.4496 9.1935 36.7550 23.7714 8.0034 63.0980 1.0161 0.5635 32.4890 2.9032 17.4049 28.1169 23.7587 9.9700 30.8020 17.7171 16.4876 1.9735 0.3168 2.9530 8.3268 17.8642 2.3993 157.5632 85.5836 62.8001 10.1519 38.5891 88.1869 60.3742 85.7643 76.7752 90.5947 5.2239 158.6070 101.6071 95.4338 74.3111 17.7897 36.5776 27.1875 16.6050 176.8280 541.6553 52.3741 728.9702 2.0255 6.5617 0.6264 8.8327 123.1398 10.8533 276.6385 372.3219 576.6805 354.4608 35.0778 52.5900 2.3939 23.4563 62.7440 10.2023 4.1512 91.9577 32.1700 23.0236 3.3256 2.2299 0.3935 6.7475 70.2777 52.5970 2.1338 5.0390 0.8781 0.6595 0.0718 0.1321 0.3767 0.3101 2.5660 1.1457 3.0728 0.6760 2.2200 0.7897 0.6943 1.9582 0.9323 0.2355 0.9842 1.0700 1.3148 0.1332 3.8696 2.9087 1.1977 0.7634 1.6963 5.8890 1.9945 3.5604 10.1546 5.7735 4.9046 4.1671 3.6217 1.5705 8.9938 20.8015 2.8621 3.7008 0.5141 3.0794 2.2261 4.7029 4.1087 0.8094 30.5182 4.0474 4.3139 5.7868 27.9904 47.8960 19.2929 63.6995 30.4535 5.1444 33.4732 6.8034 11.8027 13.0963 13.9113 10.0213 1.9974 9.8292 15.9714 3.2626 1.1800 7.5839 6.6312 134.3213 87.1825 30.3011 419.1801 23.2335 7.8076 6.2483 10.7872 65.0239 1.4533 30.2984 242.0088 2.4655 5.2771 52.2542 124.2459 7.7273 24.2334 167.5481 89.3818 14.3222 60.7866 94.0086 35.2164 40.7219 64.5704 47.1684 86.7888 121.2701 57.7840 0.7417 0.7499 0.7176 0.7357 0.7359 0.7387 0.6147 0.7449 0.4113 0.3442 0.1705 0.7133 0.6463 0.7198 0.6250 0.4441 0.4026 0.6398 0.0801 0.7478 0.2662 0.6048 0.7470 0.3365 0.6581 0.7485 0.5623 0.5863 0.2868 0.6058 0.1230 0.1374 0.7423 0.4813 0.1906 0.6973 0.1579 0.1226 0.6879 0.5219 0.7416 0.6150 0.7232 0.7338 0.7480 0.7367 0.4028 0.0717 0.7459 0.5774 0.5420 0.2389 0.3265 0.3359 0.3846 0.4743 0.2409 0.7285 0.2575 0.2414 0.7389 0.3099 0.6502 0.4049 0.3835 0.7260 0.7462 0.5109 0.7237 0.4064 0.3450 0.4651 0.3312 0.7110 0.5074 0.7388 0.0601 0.2565 0.6468 0.5020 0.4602 0.3447 0.4802 0.3172 0.2640 0.2403 0.5137 0.0752 0.7323 0.2283 0.5316 0.3331 0.4481 0.3041 0.3000 0.5669 0.1524 0.1549 0.7284 0.8517 0.8571 0.8356 0.8477 0.8478 0.8497 0.7613 0.8538 0.5828 0.5121 0.2913 0.8327 0.7851 0.8371 0.7692 0.6151 0.5741 0.7803 0.1483 0.8557 0.4205 0.7537 0.8552 0.5035 0.7938 0.8562 0.7198 0.7392 0.4458 0.7545 0.2191 0.2415 0.8521 0.6498 0.3202 0.8217 0.2728 0.2184 0.8151 0.6858 0.8517 0.7616 0.8394 0.8464 0.8558 0.8484 0.5743 0.1337 0.8544 0.7321 0.7030 0.3856 0.4923 0.5029 0.5556 0.6434 0.3883 0.8429 0.4095 0.3889 0.8498 0.4732 0.7880 0.5764 0.5544 0.8412 0.8547 0.6763 0.8397 0.5780 0.5130 0.6349 0.4976 0.8311 0.6732 0.8498 0.1134 0.4083 0.7855 0.6685 0.6303 0.5127 0.6488 0.4816 0.4177 0.3875 0.6787 0.1398 0.8455 0.3717 0.6942 0.4997 0.6189 0.4664 0.4616 0.7236 0.2645 0.2683 0.8429 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 6 6 6 7 6 6 7 8 8 7 6 6 6 6 6 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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 1137.9420 15049.3994 15711.0984 0.99998 0.00328 -0.00515 -0.00328 0.99999 0.00050 0.00515 -0.00049 0.99999 1 0.07611 0.00576 0.00551 1.58597 0.11992 0.11487 18.84 44.47 57.43 90.75 107.72 118.62 163.13 202.72 299.14 317.61 348.74 361.74 390.68 429.30 483.46 512.45 542.65 675.66 677.36 723.23 728.53 734.33 786.39 798.27 857.30 885.51 974.80 1004.86 1007.15 1027.08 1181.95 1186.01 1256.47 1272.36 1292.64 1317.53 1344.30 1383.11 1420.33 1481.48 1513.10 1545.79 1559.83 1594.40 1605.43 1626.11 1651.04 1709.30 1714.23 1763.76 1784.56 1805.95 1857.38 1867.54 1878.40 1904.77 1927.69 2001.23 2014.08 2038.40 2047.98 2092.40 2102.16 2140.71 2188.26 2207.42 2226.62 2243.05 2263.22 2275.09 2278.84 2323.30 2325.93 2341.36 2360.04 2370.97 2387.97 2425.06 2499.56 2586.59 2591.96 2656.39 2833.74 4555.09 4572.09 4592.09 4595.86 4605.15 4634.18 4647.04 4670.19 4714.56 4804.94 4866.16 4923.95 4931.91 4970.31 5518.14 5703.78 0.308674 0.325116 0.326060 0.261344 -905.719658 -905.703216 -905.702272 -905.766988 2.170585D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(ncc1[N+](=O)[O-])N2CCC(CC2)CC(=O)N C48563203 RHF 6-31G(d) (6D,10F) C1 264.122241 |X|Y|Z| 24.649039 15.240030 88.697330 32.178475 12 6 7 10 2 |36.858105| |13.952397|36.858105| |7.938666|13.425358|36.858105| |6.906372|7.969976|14.275420|53.358707| |7.996376|7.020389|8.306298|19.761445|36.858105| |13.685803|8.016285|6.977890|10.967008|13.803196|36.858105| |7.748933|5.152347|4.574544|7.074537|7.786924|13.274901|53.358707| |5.407064|4.110289|3.953832|6.457945|7.047666|8.434700|21.666271|73.516695| |7.035109|4.680333|3.918503|5.614939|5.428824|8.445050|21.662499|15.996505|73.516695| |5.204170|7.807944|14.013484|11.305297|5.432110|4.660531|4.696770|5.523908|5.454332|53.358707| |3.936968|5.065982|7.779273|9.527084|4.729865|3.843794|4.092700|5.034826|4.713232|17.728144|36.858105| |3.156816|3.905453|5.205282|6.483815|3.598019|3.062922|3.411728|4.243294|4.015128|10.508047|12.493701|36.858105| |2.925962|3.659195|4.455725|5.196435|3.031984|2.726023|3.081268|3.779169|3.719627|8.867688|7.539097|12.452632|36.858105| |3.400887|4.471071|5.173544|5.512136|3.233840|3.014550|3.351331|4.010014|4.095892|10.517168|6.578963|7.665473|12.452487|36.858105| |4.445667|6.521246|7.700899|7.086204|3.998775|3.758884|3.998131|4.669936|4.851229|17.796267|7.788024|6.560426|7.506308|12.469321|36.858105| |2.427429|2.905266|3.370193|4.112576|2.511933|2.290946|2.666162|3.306583|3.250892|5.977767|4.905680|7.545195|12.462012|7.497878|4.882550|36.858105| |2.180858|2.576803|2.853465|3.459067|2.172790|2.032825|2.401748|2.967878|2.973480|4.848186|3.753281|4.895011|7.458938|6.058022|4.188528|12.529081|36.858105| |2.187005|2.593241|2.826917|3.385854|2.135691|2.017747|2.384929|2.932494|2.968957|4.782415|3.636325|4.413100|6.696876|5.862140|4.300190|7.951834|15.883220|73.516695| |1.945398|2.248321|2.445735|3.019351|1.936386|1.826061|2.190233|2.720570|2.727465|3.991887|3.049251|3.850702|5.078600|4.504029|3.334176|7.851743|14.054389|15.146155|53.358707| |17.771761|8.963788|5.629528|6.769873|5.673088|8.900785|9.670453|8.758174|13.927449|5.692040|3.276136|2.732954|2.605182|3.040171|3.846362|2.208320|2.024916|3.632005|2.484255|0.500000| |9.063698|17.832890|8.730432|7.710359|5.037673|5.698912|5.690359|6.070268|7.168235|9.487856|4.579710|3.725990|3.718831|4.810559|7.217333|2.963409|2.695774|4.895268|3.190995|0.217486|0.500000| |5.665851|5.031735|5.867517|12.736642|17.759050|8.931407|9.706477|13.954046|8.781329|5.989550|4.165834|3.290004|2.744818|2.836162|3.356369|2.327204|2.015061|3.504228|2.468172|0.124318|0.109020|0.500000| |3.975854|4.823617|7.519417|11.556613|5.493544|4.137351|4.401987|5.542491|4.937863|12.499013|17.738603|8.856265|5.506962|4.935235|5.676585|4.080991|3.187787|5.434193|3.662040|0.090661|0.115491|0.138991|0.500000| |3.632330|4.565794|6.375211|7.903764|4.221359|3.529993|3.841260|4.740992|4.470966|12.425219|17.471050|8.859376|6.796718|5.757020|6.970630|4.524042|3.650935|6.549809|3.997689|0.085648|0.117840|0.105055|0.302573|0.500000| |3.165639|3.850947|5.064330|6.476101|3.650682|3.102533|3.469797|4.330632|4.073388|9.406256|8.895362|17.512359|8.823969|6.873611|5.750242|6.933914|4.518172|6.977079|5.122025|0.076137|0.100980|0.093303|0.216740|0.174054|0.500000| |2.762922|3.286787|4.233751|5.608957|3.234047|2.743364|3.130485|3.961835|3.684524|7.649268|8.927264|17.522742|8.797657|5.536554|4.903832|6.856082|4.603725|7.369866|5.048626|0.067240|0.086823|0.084840|0.213780|0.216969|0.302261|0.500000| |2.783778|3.446579|4.114976|4.841995|2.865220|2.593496|2.955275|3.630781|3.582796|7.881192|6.866808|8.897379|17.542274|8.923573|6.838100|8.961292|7.056443|13.126049|6.435416|0.069391|0.098055|0.072432|0.140639|0.202833|0.173882|0.214606|0.500000| |3.424664|4.421383|5.033879|5.470804|3.256079|3.049378|3.402703|4.071902|4.161174|9.418611|5.763335|6.894619|8.849428|17.503891|8.910145|6.912258|5.448396|8.726699|6.000321|0.085230|0.130270|0.079483|0.129416|0.132858|0.203137|0.140374|0.174382|0.500000| |3.057387|3.901254|4.207171|4.589576|2.803779|2.684798|3.051678|3.647978|3.794377|7.663965|4.923354|5.543932|8.816416|17.580775|8.926423|6.800864|6.715309|12.638406|6.690488|0.078164|0.121109|0.068980|0.108452|0.129029|0.140176|0.123537|0.215892|0.301527|0.500000| |4.059123|5.642614|6.332963|6.272402|3.655584|3.467338|3.765624|4.423009|4.605570|12.379639|6.894141|5.676647|6.695390|8.827299|17.481766|4.474855|4.051302|7.832186|4.345428|0.099710|0.174997|0.086665|0.142106|0.203388|0.131581|0.127142|0.199081|0.174077|0.217734|0.500000| |4.960292|7.561544|7.296009|6.606053|3.944187|3.930049|4.181505|4.774284|5.183788|12.415095|5.654215|4.941797|5.524751|8.972303|17.695505|4.090867|3.686193|6.736255|4.165413|0.122244|0.275089|0.090735|0.127505|0.142265|0.129886|0.108343|0.140601|0.220926|0.216261|0.302883|0.500000| |2.434407|2.889717|3.324589|4.084736|2.517147|2.303183|2.688821|3.336374|3.280918|5.738987|4.516877|6.741484|8.799202|6.897854|4.558431|17.520822|8.878812|10.628168|10.094623|0.061626|0.081530|0.064880|0.108373|0.110800|0.202679|0.164920|0.174285|0.209142|0.170159|0.111071|0.110649|0.500000| |2.240849|2.628800|3.072434|3.884727|2.391566|2.156865|2.535503|3.182611|3.077734|5.293622|4.608640|7.085961|8.843509|5.484974|4.068490|17.495490|9.038738|11.467808|9.282639|0.056611|0.073218|0.062590|0.110690|0.120965|0.178533|0.212019|0.211163|0.142377|0.138729|0.106812|0.095529|0.303784|0.500000| |1.894194|2.170132|2.374687|2.974299|1.914236|1.795762|2.162362|2.700771|2.684781|3.835463|2.958904|3.788691|4.688308|4.113766|3.100575|7.372496|9.239331|10.831419|26.106097|0.049266|0.062139|0.050131|0.073852|0.077917|0.106516|0.102795|0.117352|0.116579|0.118674|0.081150|0.079389|0.219710|0.191526|0.500000| |1.808546|2.070925|2.218609|2.745943|1.781548|1.694888|2.049594|2.546356|2.568164|3.556883|2.689645|3.261979|4.177525|3.845304|2.979706|5.708591|9.419299|13.743307|26.047360|0.047541|0.060312|0.046454|0.066494|0.073123|0.087892|0.088037|0.112885|0.103440|0.119409|0.080841|0.077204|0.148849|0.144696|0.310366|0.500000| 904.749184 -4905.390531 1821.851275 -119.393419 -2298.183491 1392.155141 -906.028350 2.001414 BD12000000000000 42C964BBA24C4FFF 42573786FAC96DB6 4110635000000000 4017FFFFFFFFFFFE 41DEDEF479800001