Version2.4 2021-04-30T13:24:22Z 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 c1cc(c(c(c1)Cl)NC(=O)c2cc(cnc2Cl)Br)Cl C50044936 RHF 6-31G(d) (6D,7F) c1cc(c(c(c1)Cl)NC(=O)c2cc(cnc2Cl)Br)Cl C01[X(C12H6Br1Cl3N2O1)] 69 C1 324 Brc1cnc(c(c1)C(=O)Nc1c(Cl)cccc1Cl)Cl Brc1cnc(c(c1)C(=O)Nc1c(Cl)cccc1Cl)Cl Clc1cccc(Cl)c1NC(=O)c2cc(Br)cnc2Cl InChIKey=PDUHKAAVWBELOY-UHFFFAOYSA-N InChI=1S/C12H6BrCl3N2O/c13-6-4-7(11(16)17-5-6)12(19)18-10-8(14)2-1-3-9(10)15/h1-5H,(H,18,19) InChI=1/C12H6BrCl3N2O/c13-6-4-7(11(16)17-5-6)12(19)18-10-8(14)2-1-3-9(10)15/h1-5H,(H,18,19)/f/h18H c1cc(c(c(c1)Cl)NC(=O)c2cc(cnc2Cl)Br)Cl C01[X(C12H6Br1Cl3N2O1)] 69 C01 324 Brc1cnc(c(c1)C(=O)Nc1c(Cl)cccc1Cl)Cl Br[C]1[CH][N][C]([C]([CH]1)C(=O)N[C]1[C]([CH][CH][CH][C]1Cl)Cl)[Cl] Cl[C]1[CH][CH][CH][C](Cl)[C]1NC(=O)[C]2[CH][C](Br)[CH][N][C]2Cl InChIKey=PDUHKAAVWBELOY-UHFFFAOYSA-N InChI=1S/C12H6BrCl3N2O/c13-6-4-7(11(16)17-5-6)12(19)18-10-8(14)2-1-3-9(10)15/h1-5H,(H,18,19) InChI=1/C12H6BrCl3N2O/c13-6-4-7(11(16)17-5-6)12(19)18-10-8(14)2-1-3-9(10)15/h1-5H,(H,18,19)/f/h18H 2128.2850988694 -4590.0064425 1-A 9382.2926 93 231 324 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08988 -104.84759 -104.84130 -104.83492 -64.50128 -58.64085 -58.63891 -58.63879 -20.55512 -15.61895 -15.60339 -11.38293 -11.36671 -11.32826 -11.32648 -11.32368 -11.31814 -11.31383 -11.30006 -11.28980 -11.26944 -11.26816 -11.26708 -10.58081 -10.57448 -10.56900 -9.74961 -8.05019 -8.04684 -8.04676 -8.04391 -8.04048 -8.04043 -8.03843 -8.03489 -8.03473 -7.49905 -7.48991 -7.48981 -3.23809 -3.23365 -3.23358 -3.22293 -3.22293 -1.42713 -1.32398 -1.28844 -1.20928 -1.17451 -1.16435 -1.14798 -1.11893 -1.08367 -1.03283 -1.01241 -0.99298 -0.93168 -0.88779 -0.85593 -0.84705 -0.81319 -0.76535 -0.73260 -0.72616 -0.71251 -0.69843 -0.67868 -0.64111 -0.62697 -0.61918 -0.61087 -0.60915 -0.59597 -0.58861 -0.57292 -0.56030 -0.55312 -0.53810 -0.51865 -0.50871 -0.47679 -0.47167 -0.46763 -0.46721 -0.45791 -0.45392 -0.44789 -0.43741 -0.42986 -0.41203 -0.36040 -0.35310 -0.35141 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07916 0.09078 0.10690 0.10811 0.14832 0.16392 0.19400 0.20826 0.22147 0.23428 0.25581 0.27640 0.28826 0.30319 0.31183 0.31466 0.32560 0.34992 0.38406 0.39277 0.41929 0.42862 0.43691 0.44042 0.45496 0.45937 0.47069 0.50263 0.52068 0.52918 0.53797 0.55811 0.56592 0.57574 0.59145 0.59737 0.60538 0.61883 0.63026 0.63112 0.63202 0.63571 0.64477 0.64861 0.65389 0.66656 0.66823 0.67033 0.67431 0.68719 0.69908 0.70974 0.72760 0.74280 0.75300 0.75585 0.76880 0.77619 0.79059 0.80658 0.81201 0.81699 0.82043 0.82695 0.84470 0.84914 0.86805 0.87602 0.88375 0.90193 0.92655 0.92870 0.96753 0.96978 0.97478 0.98189 0.98775 0.99083 1.00265 1.01588 1.02258 1.04330 1.04626 1.05728 1.06957 1.07817 1.08320 1.08976 1.10045 1.10855 1.11442 1.12219 1.12925 1.13793 1.13927 1.15078 1.16169 1.16740 1.17068 1.18135 1.19710 1.20509 1.22159 1.23066 1.24933 1.25178 1.26712 1.29123 1.30222 1.31391 1.32402 1.34490 1.35609 1.36675 1.38964 1.39483 1.41105 1.42226 1.42879 1.43387 1.45033 1.45921 1.46367 1.47843 1.50503 1.52812 1.59892 1.62331 1.65773 1.66806 1.68352 1.68799 1.69842 1.71181 1.71957 1.73266 1.73741 1.77622 1.78141 1.79761 1.80902 1.82656 1.83195 1.83951 1.85790 1.94061 1.95782 2.01440 2.01794 2.06057 2.07848 2.08739 2.09970 2.10529 2.13045 2.14644 2.16403 2.20051 2.21263 2.22115 2.23250 2.25007 2.28188 2.31087 2.36392 2.38611 2.38952 2.40712 2.42396 2.43463 2.44562 2.45015 2.46319 2.48086 2.52375 2.54778 2.57215 2.57953 2.59764 2.60705 2.63650 2.65313 2.66502 2.67859 2.74696 2.81875 2.83995 2.86128 2.86879 2.90684 2.93747 2.97480 3.00279 3.01487 3.03117 3.04342 3.05200 3.08419 3.08624 3.09251 3.12722 3.15541 3.16850 3.19996 3.34652 3.38277 3.43485 3.51970 3.52764 3.73622 3.75507 4.43424 4.45477 4.46037 4.47392 4.48477 4.52476 4.54681 4.59894 4.65476 4.65856 4.71446 4.75085 4.78075 4.79555 4.80494 4.88483 5.08057 5.12002 9.25441 74.46312

11.71631 -1.9639 -2.8053 -3.3406 4.7840 |XX|YY|ZZ|XY|XZ|YZ| -116.7426 -148.3788 -148.1839 3.0289 2.3476 -3.7437

|XX|YY|ZZ|XY|XZ|YZ| 21.0258 -10.6104 -10.4155 3.0289 2.3476 -3.7437

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -9.4199 -60.4210 -26.4978 21.8843 -45.2511 -13.6364 49.4700 -16.9257 -6.8046 4.3555

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43.0944 0.7415 0.7491 0.7407 0.7395 0.7311 0.6998 0.3186 0.7500 0.7452 0.7490 0.7383 0.7282 0.2608 0.7291 0.7479 0.7462 0.3809 0.2685 0.5621 0.2608 0.2938 0.1579 0.1744 0.2912 0.4326 0.7272 0.2240 0.2635 0.3390 0.0566 0.1158 0.4171 0.6280 0.2732 0.6994 0.1058 0.1886 0.7329 0.6884 0.7497 0.7479 0.5821 0.0644 0.3499 0.7440 0.5669 0.2149 0.2749 0.7275 0.2386 0.7057 0.1586 0.1780 0.7057 0.3952 0.4555 0.4647 0.3568 0.1795 0.7042 0.6578 0.7500 0.1630 0.5700 0.2785 0.7451 0.2881 0.1125 0.1661 0.8516 0.8565 0.8511 0.8502 0.8446 0.8234 0.4833 0.8571 0.8540 0.8565 0.8495 0.8427 0.4137 0.8433 0.8557 0.8547 0.5517 0.4234 0.7197 0.4137 0.4542 0.2727 0.2970 0.4510 0.6039 0.8420 0.3660 0.4171 0.5063 0.1072 0.2076 0.5887 0.7715 0.4292 0.8231 0.1914 0.3174 0.8459 0.8154 0.8569 0.8558 0.7359 0.1209 0.5184 0.8532 0.7236 0.3537 0.4312 0.8423 0.3853 0.8274 0.2737 0.3022 0.8275 0.5665 0.6259 0.6345 0.5260 0.3043 0.8264 0.7936 0.8571 0.2803 0.7261 0.4357 0.8540 0.4473 0.2022 0.2849

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 6 6 6 6 6 6 17 7 6 8 6 6 6 6 7 6 17 35 17 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 34.96885 78.91834 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

5343.6519 14303.5541 17302.1747 0.99950 0.03093 0.00722 -0.03085 0.99946 -0.01117 -0.00757 0.01094 0.99991 1 0.01621 0.00606 0.00501 0.33774 0.12617 0.10431 20.09 36.77 72.13 85.37 123.01 135.24 178.99 205.70 282.52 312.39 325.08 390.54 412.50 456.15 491.05 491.36 590.74 599.47 633.85 657.20 697.92 764.11 816.53 819.69 858.58 863.74 901.53 1004.64 1041.24 1138.68 1188.49 1226.95 1246.68 1251.64 1280.63 1357.13 1474.54 1486.61 1541.32 1582.09 1605.86 1675.55 1704.11 1712.89 1724.70 1746.80 1770.50 1822.10 1853.76 1934.61 1951.60 1995.98 2029.02 2221.71 2275.95 2307.98 2335.72 2416.83 2521.80 2549.34 2568.15 2576.15 2882.04 4870.76 4900.37 4905.09 4905.49 4912.56 5552.36 0.169856 0.186015 0.186959 0.121588 -4589.836586 -4589.820428 -4589.819483 -4589.884854 2.192554D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(c(c1)Cl)NC(=O)c2cc(cnc2Cl)Br)Cl C50044936 RHF 6-31G(d) (6D,10F) C1 377.872907 |X|Y|Z| 80.911150 46.346576 26.234605

46.163655 14 6 7 12 2

|36.858105| |13.785370|36.858105| |7.987469|13.784773|36.858105| |6.828705|7.864942|13.694408|36.858105| |7.970979|6.891764|8.001495|13.689334|36.858105| |13.779219|7.943449|6.910784|7.877817|13.782417|36.858105| |4.792185|4.234082|4.771680|7.009969|10.974638|7.097167|448.794386| |4.535295|5.130386|7.804935|13.503665|7.804419|5.133862|50.793415|53.358707| |3.761374|4.115137|5.604211|7.837172|5.922981|4.243723|44.967448|18.918292|36.858105| |3.824905|4.059787|5.193963|6.844991|5.805073|4.345536|44.252540|11.484054|16.029636|73.516695| |2.936978|3.191951|4.095690|5.086875|4.179136|3.233648|34.422930|10.776338|12.640999|14.278458|36.858105| |2.694284|2.851599|3.535553|4.405049|3.858674|3.015075|34.329546|8.737067|7.633644|9.914096|13.759000|36.858105| |2.258768|2.384170|2.857204|3.358304|3.017623|2.475915|26.593703|6.043982|5.061514|7.345909|7.981599|13.787056|36.858105| |2.083353|2.224279|2.644217|2.993884|2.662071|2.235546|22.607244|5.225603|4.508156|6.845802|7.003849|8.023222|13.817528|36.858105| |2.182786|2.365958|2.842652|3.169824|2.752177|2.313879|22.591389|5.550354|5.057238|7.800488|8.007621|6.930812|8.058025|14.428659|53.358707| |2.543501|2.791034|3.463882|3.948568|3.307960|2.709075|26.545827|7.292415|7.446101|10.917356|13.656849|8.036568|7.069986|8.410520|19.863277|36.858105| |2.562865|2.869978|3.509408|3.740110|3.110396|2.640736|23.605972|6.268710|6.096398|10.500403|6.999605|4.783532|4.306729|4.977301|10.045761|11.007957|448.794386| |1.991959|2.059343|2.384104|2.755146|2.590023|2.188206|23.457207|4.610195|3.565515|5.459566|4.598957|6.673559|10.096447|6.695731|6.333180|4.159133|24.245640|2539.412838| |4.788719|7.080573|10.948896|7.022307|4.772750|4.236806|28.191434|8.647318|5.064418|8.020719|4.110948|3.461251|2.893487|2.777157|4.170422|3.718565|31.690996|80.671782|448.794386| |17.734265|8.939972|5.670072|4.930280|5.664041|8.938507|31.760218|4.915875|3.115348|5.683772|2.522948|2.341549|2.004965|1.864774|2.650151|2.231624|18.192192|61.135940|31.719428|0.500000| |8.892992|17.759385|8.952397|5.625511|4.965148|5.643061|27.447209|5.676982|3.491945|6.138103|2.828464|2.535275|2.169774|2.056027|2.987842|2.551371|21.505932|64.279746|54.432346|0.214288|0.500000| |8.898414|5.645213|4.975021|5.631734|8.959131|17.759952|54.628499|5.679125|3.631670|6.707587|2.879255|2.746474|2.295745|2.071285|2.887730|2.441192|18.992543|70.595324|27.461167|0.214511|0.123915|0.500000| |4.026577|4.665979|6.895677|9.236537|6.003759|4.355528|40.977068|26.035142|9.375302|10.923104|7.580789|6.645694|4.710170|4.037719|5.727549|5.343308|35.664864|122.395711|52.957112|0.091395|0.109773|0.100663|0.500000| |2.874579|2.978915|3.667541|4.757427|4.335549|3.307563|41.159122|9.254343|7.083174|9.402196|8.916623|17.745463|8.912416|5.678203|6.784015|5.677923|31.500892|217.625950|27.385398|0.069005|0.072505|0.084155|0.192524|0.500000| |1.866562|1.982483|2.311266|2.567020|2.319978|1.988392|19.691925|4.310353|3.595633|5.650814|5.022871|5.672364|8.903137|17.748042|12.700828|5.920152|33.106862|218.077321|19.556158|0.046917|0.051428|0.051652|0.092524|0.124215|0.500000| 4588.151513 -15186.503230 4136.158459 -258.313133 -6720.506390 2128.285252 -4592.221138 2.000887 BD0B000000000003 4359DC6713E521A1 42E1CBF9DC249043 4112D34000000000 37A16C2614EA0801 42304EC65FBBFFFF