Version2.4 2021-05-20T04:14:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)N2C(=O)CSC23CCN(CC3)C(=O)c4ccc(cc4)Br C34924508 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)N2C(=O)CSC23CCN(CC3)C(=O)c4ccc(cc4)Br C01[X(C21H21Br1N2O3S1)] 141 C1 481 COc1ccc(cc1)N1C(=O)CSC21CCN(CC2)C(=O)c1ccc(cc1)Br COc1ccc(cc1)N1C(=O)CSC21CCN(CC2)C(=O)c1ccc(cc1)Br COc1ccc(cc1)N2C(=O)CSC23CCN(CC3)C(=O)c4ccc(Br)cc4 InChIKey=SNCBHDAGYIUPOU-UHFFFAOYSA-N InChI=1S/C21H21BrN2O3S/c1-27-18-8-6-17(7-9-18)24-19(25)14-28-21(24)10-12-23(13-11-21)20(26)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3 InChI=1/C21H21BrN2O3S/c1-27-18-8-6-17(7-9-18)24-19(25)14-28-21(24)10-12-23(13-11-21)20(26)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3 COc1ccc(cc1)N2C(=O)CSC23CCN(CC3)C(=O)c4ccc(cc4)Br C01[X(C21H21Br1N2O3S1)] 141 C01 481 COc1ccc(cc1)N1C(=O)CSC21CCN(CC2)C(=O)c1ccc(cc1)Br CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)CS[C@@]21CCN(CC2)C(=O)[C]1[CH][CH][C]([CH][CH]1)Br CO[C]1[CH][CH][C]([CH][CH]1)N2C(=O)CSC23CCN(CC3)C(=O)[C]4[CH][CH][C](Br)[CH][CH]4 InChIKey=SNCBHDAGYIUPOU-UHFFFAOYSA-N InChI=1S/C21H21BrN2O3S/c1-27-18-8-6-17(7-9-18)24-19(25)14-28-21(24)10-12-23(13-11-21)20(26)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3 InChI=1/C21H21BrN2O3S/c1-27-18-8-6-17(7-9-18)24-19(25)14-28-21(24)10-12-23(13-11-21)20(26)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3 3172.1510353230 -4108.3624886 1-A 19159.3641 118 363 481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07280 -91.94835 -64.48433 -58.62382 -58.62196 -58.62186 -20.59976 -20.53665 -20.53405 -15.60484 -15.59341 -11.36018 -11.35979 -11.32817 -11.31235 -11.31190 -11.29107 -11.27794 -11.27548 -11.27099 -11.26293 -11.26240 -11.26095 -11.25977 -11.25859 -11.25737 -11.25195 -11.24915 -11.24565 -11.24150 -11.24080 -11.23654 -9.73269 -8.95951 -7.48195 -7.47311 -7.47308 -6.64213 -6.64110 -6.63876 -3.22088 -3.21661 -3.21656 -3.20633 -3.20632 -1.42989 -1.40588 -1.40501 -1.28353 -1.26134 -1.19145 -1.16598 -1.10216 -1.08740 -1.06830 -1.04866 -1.04570 -1.03734 -1.02019 -0.99311 -0.95571 -0.95022 -0.89071 -0.88087 -0.86094 -0.85668 -0.83836 -0.83509 -0.81907 -0.77360 -0.75992 -0.73396 -0.72826 -0.69492 -0.67697 -0.67427 -0.66946 -0.66215 -0.65811 -0.65078 -0.64840 -0.64494 -0.63771 -0.63418 -0.62299 -0.61550 -0.61428 -0.60721 -0.60072 -0.59566 -0.58260 -0.56956 -0.56468 -0.55419 -0.54769 -0.54074 -0.53582 -0.53065 -0.52488 -0.52422 -0.51409 -0.50813 -0.50195 -0.49622 -0.48950 -0.47432 -0.46632 -0.44464 -0.42975 -0.41973 -0.41922 -0.38959 -0.37525 -0.36059 -0.35549 -0.35232 -0.34073 -0.32034 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09512 0.11950 0.12606 0.13494 0.16054 0.16214 0.19582 0.20392 0.21270 0.22378 0.23754 0.24481 0.25283 0.26175 0.26628 0.26984 0.28014 0.28388 0.29805 0.29912 0.30275 0.30504 0.30663 0.31053 0.31646 0.32510 0.32651 0.33131 0.33636 0.34282 0.34812 0.35160 0.35669 0.36600 0.37765 0.38121 0.39281 0.39626 0.40994 0.41602 0.42228 0.42466 0.44162 0.44193 0.45008 0.46939 0.47577 0.48018 0.48509 0.50443 0.50636 0.52373 0.53260 0.53458 0.54748 0.56944 0.57329 0.58848 0.59721 0.60803 0.62625 0.63651 0.64654 0.65743 0.65973 0.67271 0.67564 0.68493 0.68615 0.69474 0.70616 0.71186 0.72028 0.73172 0.73185 0.73955 0.74302 0.75349 0.75557 0.75996 0.76723 0.77251 0.78654 0.79019 0.79525 0.79820 0.79966 0.80331 0.81198 0.81375 0.82032 0.82519 0.82997 0.83604 0.84508 0.84948 0.85747 0.86740 0.87511 0.88224 0.88939 0.89903 0.91672 0.91808 0.93090 0.93592 0.94917 0.95386 0.96355 0.96979 0.97794 0.97991 0.98406 1.00696 1.01376 1.01626 1.02146 1.02515 1.02840 1.04740 1.05477 1.06441 1.06937 1.07938 1.08959 1.09505 1.09719 1.10509 1.10794 1.11265 1.11646 1.11826 1.11922 1.12452 1.12773 1.12993 1.13368 1.14157 1.15023 1.15499 1.16033 1.17248 1.17666 1.18596 1.18885 1.19235 1.19477 1.20398 1.21003 1.22362 1.23433 1.23893 1.24026 1.24813 1.26268 1.26722 1.27120 1.27779 1.27824 1.28606 1.30038 1.30729 1.32083 1.32427 1.33666 1.34381 1.36384 1.36877 1.37838 1.39453 1.39637 1.40818 1.41614 1.43114 1.43248 1.44165 1.45403 1.46116 1.47552 1.49171 1.49858 1.50870 1.51738 1.54007 1.56742 1.57049 1.57665 1.59341 1.61903 1.62950 1.65476 1.66330 1.67684 1.68721 1.69526 1.70173 1.70293 1.71911 1.72463 1.73276 1.74299 1.75308 1.76894 1.77356 1.77818 1.78572 1.80023 1.81136 1.82842 1.83595 1.84512 1.85992 1.86650 1.89512 1.93075 1.96349 2.00165 2.01125 2.03263 2.03936 2.05824 2.07277 2.07634 2.08987 2.09934 2.10545 2.11149 2.11652 2.11929 2.13898 2.14760 2.15358 2.15728 2.16335 2.16932 2.18150 2.19004 2.19286 2.20491 2.22839 2.24116 2.25034 2.27345 2.27512 2.28303 2.29241 2.30382 2.30899 2.31777 2.32162 2.33168 2.35564 2.35630 2.37513 2.38734 2.39301 2.39885 2.40078 2.42358 2.42456 2.43259 2.43919 2.44985 2.45220 2.45998 2.46992 2.47323 2.48006 2.49094 2.49965 2.51062 2.51233 2.56669 2.57582 2.57856 2.59106 2.60412 2.61401 2.62374 2.62469 2.65214 2.66013 2.67049 2.69088 2.69290 2.70048 2.70443 2.72150 2.73920 2.77111 2.77446 2.78863 2.80088 2.83991 2.84738 2.88526 2.89574 2.90970 2.92331 2.93592 2.95830 2.97398 2.98713 2.99223 2.99603 3.01470 3.02004 3.03860 3.04896 3.06394 3.07226 3.07695 3.09652 3.10043 3.11957 3.12801 3.13867 3.14209 3.17195 3.19154 3.20663 3.21287 3.29871 3.35143 3.36110 3.36702 3.38090 3.45810 3.52133 3.56546 3.57217 3.60573 3.79932 3.84608 4.36433 4.47291 4.48767 4.48866 4.49928 4.52272 4.52544 4.53734 4.56247 4.59764 4.61159 4.66186 4.68949 4.70401 4.73683 4.76018 4.76621 4.79657 4.81958 4.93214 4.95537 4.98309 5.01268 5.07485 5.12716 5.14010 5.23803 9.27112 74.47858 11.30515 0.2445 2.7998 -2.1891 3.5625 |XX|YY|ZZ|XY|XZ|YZ| -210.7950 -167.1191 -193.5967 -11.7480 -10.8441 -3.5982 |XX|YY|ZZ|XY|XZ|YZ| -20.2914 23.3845 -3.0931 -11.7480 -10.8441 -3.5982 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 251.1137 112.0826 -54.4528 8.0047 27.1669 56.3244 41.3690 21.7158 -54.1285 22.5042 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460.04563 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 14.3465 26.1364 28.9538 40.0429 51.1950 61.9495 74.6198 84.9483 98.6355 121.0557 122.8079 131.1742 150.8633 204.7266 212.0079 227.8530 239.9308 262.9143 276.2216 278.7011 296.0802 330.4705 369.8763 376.6904 388.3309 433.8662 453.9646 458.6647 463.7613 479.1363 495.1476 496.9719 505.1851 512.4383 546.2284 568.2267 570.3748 606.9358 623.8517 634.7466 666.1781 689.2917 691.2950 710.1046 713.9096 774.7164 801.8169 806.2485 847.6254 861.7489 868.6398 879.4443 894.7990 924.9001 943.4771 948.6544 959.8989 965.8260 995.5288 1014.8809 1029.1632 1042.7124 1074.0293 1089.6602 1099.6146 1109.0464 1110.8001 1111.4850 1119.6359 1120.7158 1127.2449 1175.0443 1181.6572 1191.2231 1193.5199 1202.0881 1236.5399 1260.1094 1267.6573 1268.6407 1282.3989 1288.5298 1294.0801 1295.4758 1304.2443 1313.9250 1333.0455 1356.8122 1365.9542 1388.0855 1393.5039 1428.0203 1434.8581 1443.8686 1450.2986 1450.8463 1495.9242 1509.2407 1525.6398 1545.7673 1550.2104 1560.2695 1577.7197 1584.5329 1614.2555 1618.4837 1630.6550 1632.4377 1645.7178 1651.2910 1659.6202 1661.8074 1670.2870 1698.0581 1761.7178 1774.7368 1801.6143 1819.6595 1921.7872 1977.2019 3210.4745 3222.6065 3234.1500 3258.4384 3262.9754 3274.3933 3276.3375 3283.2224 3295.1894 3329.8095 3332.8163 3341.8032 3349.3237 3378.4534 3382.8404 3384.1642 3396.7733 3402.4260 3407.3410 3409.7906 3412.4312 7.6834 6.8320 6.4453 6.2722 5.2893 4.8430 5.3451 5.0755 4.2715 3.1179 6.5988 5.7237 5.6501 3.4712 5.7497 6.1381 4.5837 4.4995 2.8642 1.5388 5.1699 4.4552 4.0580 3.4374 3.4942 4.5833 2.5395 4.2324 3.0055 3.1045 4.8833 3.6618 4.1258 4.3186 6.7819 4.4307 4.0503 3.5289 3.3488 2.2997 3.7853 5.9441 4.2850 5.9240 5.7047 4.4202 3.8417 5.4128 3.5605 3.4923 1.7627 4.5712 3.8385 1.2736 3.4858 1.7556 1.2453 1.8185 3.0834 2.4978 2.4240 2.8165 1.4403 2.5654 1.3407 1.8879 2.6421 2.3038 1.4488 1.6024 2.7835 3.2811 5.4572 2.6760 1.9928 1.8011 2.8470 1.9247 2.6362 1.8936 3.3822 2.3917 1.2666 1.2097 1.1506 1.8573 1.5326 1.4581 3.6195 1.6287 1.4388 1.8585 3.9464 1.5876 1.2879 1.3243 3.2829 1.4983 1.2870 1.8449 2.2390 1.3992 2.8954 2.4278 1.0862 1.0913 1.1582 1.1368 1.0888 1.0477 1.0568 1.2227 2.0097 2.5425 6.6659 6.4533 5.3692 5.6093 11.7966 12.2965 1.0344 1.0622 1.0676 1.0669 1.0966 1.1075 1.0713 1.0734 1.0942 1.1021 1.1020 1.1012 1.1016 1.0914 1.0906 1.0902 1.0903 1.0964 1.0957 1.0937 1.0966 0.0009 0.0027 0.0032 0.0059 0.0082 0.0110 0.0175 0.0216 0.0245 0.0269 0.0586 0.0580 0.0758 0.0857 0.1523 0.1878 0.1555 0.1832 0.1288 0.0704 0.2670 0.2867 0.3271 0.2874 0.3105 0.5083 0.3084 0.5246 0.3808 0.4199 0.7054 0.5329 0.6204 0.6682 1.1922 0.8429 0.7763 0.7659 0.7679 0.5459 0.9898 1.6640 1.2065 1.7600 1.7130 1.5631 1.4552 2.0730 1.5072 1.5280 0.7836 2.0830 1.8108 0.6419 1.8281 0.9309 0.6761 0.9994 1.8005 1.5158 1.5127 1.8042 0.9789 1.7947 0.9551 1.3681 1.9208 1.6769 1.0700 1.1858 2.0839 2.6692 4.4895 2.2373 1.6725 1.5334 2.5648 1.8007 2.4960 1.7956 3.2771 2.3396 1.2497 1.1962 1.1532 1.8891 1.6047 1.5815 3.9790 1.8490 1.6462 2.2330 4.7870 1.9501 1.5961 1.6424 4.3284 2.0108 1.7649 2.5973 3.1702 2.0069 4.2463 3.5914 1.6677 1.6843 1.8145 1.7849 1.7374 1.6833 1.7149 1.9895 3.3034 4.3194 12.1894 11.9757 10.2679 10.9431 25.6694 28.3227 6.2819 6.4993 6.5794 6.6738 6.8789 6.9963 6.7754 6.8175 7.0003 7.1995 7.2119 7.2459 7.2809 7.3395 7.3533 7.3563 7.4121 7.4780 7.4949 7.4920 7.5234 0.0839 0.2449 0.5736 0.7223 2.1088 0.8161 4.6303 0.2662 1.5637 7.0393 0.2681 3.2300 1.9482 2.6867 2.2213 0.7787 1.3250 3.0433 2.0339 0.2356 2.9277 1.3556 2.4754 4.2090 1.8560 1.9798 12.3524 6.7095 3.3762 2.6865 12.9777 1.1426 5.9207 8.9460 4.0989 28.9502 10.0006 8.1904 7.4988 16.5191 5.1786 6.0105 19.8047 6.5534 4.1864 7.9621 6.9834 10.7308 5.1556 48.0966 6.1073 4.3223 16.5978 5.2790 32.9371 41.7339 0.6292 25.2670 11.8010 3.4156 5.8039 2.6792 1.0336 91.7268 0.5312 14.6631 3.6355 8.9307 3.6631 8.0991 21.9144 10.9140 65.6204 89.5615 0.7541 10.9738 23.9159 7.1475 2.7517 0.1310 9.2367 70.2008 2.7925 13.5183 9.7873 10.4788 27.6704 23.1336 68.2333 145.9149 60.6619 166.7645 461.9035 24.0430 1.8592 8.9607 113.0556 16.3030 9.5319 87.1493 10.1165 49.9171 6.5418 434.8586 4.8026 5.8552 52.7748 3.2067 9.1732 4.9177 30.9090 15.9212 11.8046 246.2701 2.2395 14.3813 74.1441 64.7136 363.4251 452.3690 47.6979 15.7037 6.1286 11.3044 13.9528 52.6830 7.7031 40.6652 49.0394 1.6156 43.2975 32.5998 5.5942 13.9412 6.1582 7.5766 0.6737 6.5245 3.8064 9.0960 1.8697 1.7673 2.0017 0.9100 1.2512 3.5216 4.1755 3.4609 0.5007 2.6281 0.4460 1.4809 0.5274 0.5975 0.4219 1.6626 2.8245 2.1595 2.2809 0.8935 0.6693 1.7780 2.5357 3.1623 2.4508 4.6868 1.6773 3.2504 2.0846 0.2332 0.1441 1.2538 0.7593 0.5858 2.5921 2.4595 3.1857 1.9010 2.8237 1.2172 1.8346 7.1327 5.1636 3.2761 5.5929 1.6418 9.2330 2.1897 19.5722 11.4564 4.4566 3.2005 14.6517 10.3131 2.1927 3.7313 2.1445 2.5817 1.6531 2.4869 2.9241 1.8240 6.6615 2.2980 7.0857 0.0522 3.7739 1.1269 2.3908 0.0878 0.3476 22.1101 15.0177 3.6628 4.6992 0.7524 0.8199 1.6189 1.7061 3.4909 5.5027 3.8504 24.2649 4.6839 1.6667 7.7738 5.0383 3.3278 9.9758 9.1372 14.1197 6.9537 0.7122 13.5450 12.1847 1.5644 1.7649 10.0604 2.4687 0.0444 3.6143 5.4432 8.2787 1.7857 19.1077 16.3419 10.3824 8.9371 2.7690 6.8727 25.9640 14.0951 13.8401 6.1379 0.7798 1.9239 7.8248 107.1807 59.5146 35.1509 12.7511 103.9655 33.8864 79.5263 108.9032 80.7375 43.8393 39.6027 86.3026 90.0367 114.4187 150.9787 87.0767 59.3473 30.9268 44.5755 42.9067 42.2393 120.7814 63.0584 95.5362 124.8439 0.7490 0.7166 0.7347 0.7309 0.7251 0.7396 0.7470 0.5974 0.7497 0.7130 0.7222 0.6327 0.4011 0.7496 0.7432 0.1354 0.3189 0.6165 0.6644 0.4884 0.7494 0.2921 0.7374 0.2870 0.2008 0.7016 0.6274 0.1572 0.7253 0.7487 0.7101 0.7367 0.6807 0.3888 0.3429 0.2229 0.2917 0.4379 0.1070 0.3373 0.2217 0.7355 0.1352 0.4249 0.7178 0.0803 0.7414 0.0566 0.1263 0.6545 0.5712 0.0894 0.3447 0.7453 0.7118 0.7345 0.5466 0.3733 0.7430 0.5327 0.6475 0.3792 0.3708 0.3650 0.3574 0.3648 0.6474 0.1489 0.5456 0.4704 0.3765 0.1523 0.7492 0.5064 0.3172 0.1863 0.3061 0.3907 0.2932 0.7496 0.3177 0.1422 0.7435 0.4692 0.1356 0.7402 0.3593 0.4155 0.2947 0.2941 0.4451 0.3723 0.1495 0.7318 0.6340 0.7270 0.1605 0.1688 0.6943 0.4028 0.3233 0.3762 0.2539 0.7442 0.6514 0.7386 0.7344 0.6421 0.7497 0.7454 0.5998 0.5361 0.2906 0.3768 0.6263 0.7474 0.4765 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0.5892 0.0511 0.3222 0.1872 0.1613 0.8150 0.8417 0.6260 0.1758 0.3392 0.6922 0.6544 0.6425 0.6806 0.6700 0.6430 0.8568 0.8569 0.3325 0.3275 0.3247 0.2788 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 42 43 44 45 46 47 48 49 6 8 6 6 6 6 6 6 7 6 8 6 16 6 6 6 7 6 6 6 8 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 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 8473.0320 30927.4902 35305.2090 0.99980 -0.01794 0.00881 0.01796 0.99984 -0.00165 -0.00878 0.00181 0.99996 1 0.01022 0.00280 0.00245 0.21300 0.05835 0.05112 20.64 37.60 41.66 57.61 73.66 89.13 107.36 122.22 141.91 174.17 176.69 188.73 217.06 294.56 305.03 327.83 345.21 378.28 397.42 400.99 425.99 475.47 532.17 541.97 558.72 624.24 653.15 659.92 667.25 689.37 712.41 715.03 726.85 737.28 785.90 817.55 820.64 873.25 897.58 913.26 958.48 991.74 994.62 1021.68 1027.16 1114.64 1153.64 1160.01 1219.54 1239.86 1249.78 1265.32 1287.42 1330.72 1357.45 1364.90 1381.08 1389.61 1432.34 1460.19 1480.74 1500.23 1545.29 1567.78 1582.10 1595.67 1598.19 1599.18 1610.91 1612.46 1621.85 1690.63 1700.14 1713.90 1717.21 1729.54 1779.11 1813.02 1823.88 1825.29 1845.09 1853.91 1861.89 1863.90 1876.52 1890.44 1917.96 1952.15 1965.30 1997.15 2004.94 2054.60 2064.44 2077.40 2086.66 2087.44 2152.30 2171.46 2195.06 2224.01 2230.41 2244.88 2269.99 2279.79 2322.55 2328.64 2346.15 2348.71 2367.82 2375.84 2387.82 2390.97 2403.17 2443.13 2534.72 2553.45 2592.12 2618.08 2765.02 2844.75 4619.16 4636.61 4653.22 4688.17 4694.69 4711.12 4713.92 4723.82 4741.04 4790.85 4795.18 4808.11 4818.93 4860.84 4867.15 4869.06 4887.20 4895.33 4902.40 4905.93 4909.73 0.418836 0.442337 0.443281 0.361820 -4107.943652 -4107.920151 -4107.919207 -4108.000669 2.732249D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE COc1ccc(cc1)N2C(=O)CSC23CCN(CC3)C(=O)c4ccc(cc4)Br C34924508 RHF 6-31G(d) (6D,10F) C1 460.045626 |X|Y|Z| 60.100619 35.283122 119.596788 63.297782 23 6 7 16 20 2 1 |36.858105| |13.603746|73.516695| |8.016422|25.183233|36.858105| |5.260331|14.592933|13.669870|36.858105| |3.989421|9.428197|7.932188|13.840335|36.858105| |3.784810|8.196134|6.827679|7.916023|13.688958|36.858105| |4.514466|9.251071|7.943390|6.909018|7.993856|13.807237|36.858105| |6.724868|14.001203|13.743111|7.935085|6.881629|7.894095|13.715784|36.858105| |2.957612|6.087992|4.512734|5.129832|7.779928|13.306956|7.785294|5.112696|53.358707| |2.674999|5.377152|3.820595|4.226505|5.788848|7.959367|5.989784|4.292105|18.966288|36.858105| |2.798818|5.590720|3.941025|4.255215|5.473541|6.981867|5.864413|4.423272|11.412748|15.962779|73.516695| |2.215422|4.360974|2.958111|3.238206|4.160183|5.107318|4.195084|3.247975|10.826209|12.574110|14.214606|36.858105| |2.114393|4.194017|2.822041|3.151638|4.068726|4.771835|3.818505|3.023700|9.939503|7.166757|8.907320|10.581599|388.023441| |2.572965|5.188739|3.651990|4.082532|5.585960|7.406430|5.492465|4.033091|17.576674|7.820275|9.499835|7.222619|73.416549|36.858105| |2.493838|4.841353|3.326368|3.455178|4.284024|5.688539|5.150598|3.856099|10.299266|5.688317|7.733888|5.548821|48.836292|12.312659|36.858105| |2.743893|5.270923|3.595012|3.592066|4.198899|5.345613|5.326801|4.217422|7.789103|4.300912|6.375026|3.936401|32.447974|7.333599|12.413608|36.858105| |2.638744|5.168289|3.447958|3.582712|4.126486|4.724777|4.409128|3.754672|6.637269|3.687304|5.535991|3.435534|30.066982|6.421795|7.741177|13.070403|53.358707| |2.810638|5.763788|3.941874|4.415492|5.351760|5.702412|4.765583|4.055505|7.760006|4.078211|6.060688|3.671525|32.734987|7.367053|6.570602|7.881641|17.792792|36.858105| |2.548893|5.240341|3.614172|4.217567|5.623438|6.153423|4.624558|3.731007|10.223679|5.181651|7.173873|4.842080|49.645463|12.366833|7.547063|6.534924|10.489492|12.434896|36.858105| |2.255873|4.343579|2.788831|2.894965|3.240696|3.555505|3.352303|2.968418|5.094251|3.031964|4.631868|2.964102|26.371597|4.848022|5.748596|7.652571|18.959404|7.880905|5.824111|36.858105| |2.087766|4.054796|2.568750|2.730710|3.048386|3.209034|2.946753|2.651877|4.617332|2.802324|4.302948|2.784422|25.325641|4.351389|4.653313|5.393325|11.508396|7.049185|5.626951|15.850124|73.516695| |2.087124|3.904355|2.456489|2.470077|2.693949|2.986324|2.951209|2.660828|4.251350|2.644156|4.128381|2.617023|22.208881|3.833603|4.823992|6.352644|10.514412|5.016706|4.121751|12.662402|14.471101|36.858105| |2.204407|4.035470|2.508781|2.443869|2.595032|2.888395|2.984262|2.758864|3.966234|2.489172|3.970695|2.406728|19.430764|3.379657|4.249393|5.896669|8.591753|4.323833|3.504641|7.512945|9.671292|13.717157|36.858105| |1.979249|3.559985|2.173245|2.100044|2.203653|2.433683|2.539793|2.384092|3.351290|2.171630|3.519061|2.125796|16.787449|2.784551|3.427681|4.320395|5.926459|3.294350|2.821218|5.010078|7.266698|7.908335|13.761727|36.858105| |1.744684|3.153320|1.920187|1.882276|1.991023|2.184013|2.236425|2.084658|3.071958|2.025833|3.277149|2.030635|16.196312|2.579293|3.132479|3.675425|5.082316|2.927430|2.609905|4.465373|6.874953|6.891954|7.986139|13.778491|36.858105| |1.681883|3.083729|1.892347|1.889923|2.029592|2.219372|2.216630|2.036701|3.189529|2.101316|3.356298|2.146701|17.650581|2.755522|3.329216|3.761895|5.381831|3.105640|2.827187|5.057816|8.065314|7.911043|6.869728|7.905473|13.772434|36.858105| |1.814544|3.379104|2.102134|2.129106|2.322265|2.546203|2.492727|2.255803|3.700547|2.381271|3.736587|2.432232|20.754221|3.321518|4.054140|4.662164|7.139196|3.920959|3.511629|7.674329|11.849805|13.719017|7.948618|6.869531|7.986432|13.770954|36.858105| |1.541816|2.749925|1.648832|1.606015|1.678305|1.823510|1.881450|1.780997|2.550332|1.723136|2.835843|1.733482|13.466729|2.080835|2.450460|2.751826|3.721649|2.271438|2.078699|3.091262|4.992435|4.087362|4.605597|6.701921|10.044121|6.698091|4.605090|2539.412838| |17.560007|16.435872|7.017969|4.743864|3.782601|3.728136|4.571444|6.725150|4.008173|2.621653|4.781400|2.193099|15.086160|2.618465|2.605611|2.957072|3.857319|2.945198|2.599950|2.415741|3.923678|2.257945|2.431091|2.177734|1.891535|1.803329|1.940778|56.638877|0.500000| |17.565140|16.440714|7.056876|4.784588|3.809764|3.740094|4.582329|6.729841|4.024475|2.745393|5.231430|2.259689|14.970110|2.528231|2.459912|2.651441|3.387844|2.622106|2.438240|2.132826|3.498963|1.990644|2.099167|1.901732|1.686865|1.626227|1.745150|51.090948|0.298790|0.500000| |17.650816|17.003010|5.886580|4.420537|3.416975|3.180418|3.619038|4.904187|3.497609|2.353288|4.368917|1.988321|13.593782|2.276988|2.202479|2.407371|3.206494|2.509914|2.286317|2.055719|3.425100|1.911900|2.014863|1.827856|1.623053|1.565323|1.679064|49.288073|0.300046|0.299942|0.500000| |4.874820|13.498135|8.952144|17.742240|8.905107|5.626994|4.972890|5.660670|5.654341|3.570776|6.416693|2.862772|20.110390|3.487577|2.968554|3.075675|4.302201|3.893429|3.732605|2.642725|4.535199|2.264009|2.231232|1.936469|1.750195|1.762221|1.976136|51.247699|0.119376|0.120628|0.121492|0.500000| |3.334354|7.620631|5.647434|8.967659|17.734533|8.916526|5.675251|4.958269|9.746135|5.628148|9.178097|4.276778|30.904060|5.566750|4.038506|3.811077|5.294617|5.210272|5.994820|3.155201|5.445132|2.591360|2.442573|2.084287|1.911738|1.975749|2.271935|54.953816|0.087883|0.088631|0.082256|0.214776|0.500000| |3.912151|7.458464|5.657007|4.971846|5.671510|8.960620|17.726246|8.941208|9.738408|5.962419|10.282380|4.340852|27.339491|5.396342|5.633184|5.708152|5.899925|4.336027|4.267385|3.342738|5.127262|3.040844|3.112304|2.675955|2.353218|2.315731|2.579431|67.464139|0.112868|0.113187|0.089018|0.107885|0.124605|0.500000| |7.438308|12.473286|8.866719|5.631195|4.960824|5.647485|8.953134|17.766404|5.669411|3.664124|6.784626|2.890632|19.068098|3.453037|3.468076|3.857273|4.613028|3.485945|3.183741|2.752257|4.348547|2.548353|2.709387|2.385274|2.072240|1.993240|2.171216|61.001025|0.224084|0.223047|0.145586|0.124131|0.107691|0.217376|0.500000| |2.073848|4.083866|2.719742|3.006889|3.774663|4.319821|3.590744|2.905877|8.137872|8.954481|12.868265|17.648590|56.192135|5.385127|4.252243|3.240808|3.992806|3.174979|4.097376|2.591583|4.418959|2.304573|2.127803|1.902424|1.830986|1.935511|2.170423|53.952148|0.056429|0.058916|0.052251|0.075572|0.111037|0.100877|0.072311|0.500000| |2.122865|4.090964|2.739309|2.895422|3.569226|4.432326|3.936744|3.076944|8.592744|8.932439|12.137724|17.591718|55.727095|5.997096|5.440214|3.858368|4.429764|3.313757|4.122207|2.847889|4.688069|2.595301|2.412245|2.159778|2.073003|2.180268|2.435339|60.675650|0.058840|0.060646|0.052940|0.071196|0.098694|0.119065|0.078089|0.301560|0.500000| |2.194110|4.221491|2.816354|2.940723|3.550165|4.372943|3.984048|3.167696|7.653552|4.675873|6.543503|5.046237|49.072670|8.888374|17.569723|8.962020|9.501174|5.711139|6.670242|6.081819|8.933505|5.247425|4.326319|3.541886|3.365110|3.731445|4.665296|88.399222|0.063589|0.060030|0.054660|0.072196|0.096214|0.119111|0.080722|0.111102|0.140591|0.500000| |2.488626|4.747191|3.253083|3.285278|3.999429|5.469586|5.315124|3.900737|9.860256|6.138941|8.492927|5.979995|44.013864|8.791383|17.547775|8.808747|7.633435|4.925167|5.508617|4.462170|6.602453|4.071008|3.796347|3.205847|2.941107|3.052650|3.539100|80.733025|0.072039|0.069518|0.060777|0.078063|0.102859|0.176688|0.099619|0.124107|0.178545|0.303442|0.500000| |2.527309|4.718471|3.115128|3.040703|3.423837|4.208986|4.390250|3.654509|6.089605|3.645341|5.571119|3.459000|27.795295|5.439748|8.909743|17.674777|12.385176|5.681941|4.894366|7.188536|8.882370|7.422946|7.415539|5.357839|4.424426|4.404941|5.340949|108.744851|0.076382|0.068306|0.062186|0.073754|0.087237|0.135610|0.097021|0.080489|0.097606|0.221211|0.213170|0.500000| |3.226912|6.195006|4.352764|4.161722|4.764240|6.339992|7.031021|5.422546|8.170178|4.432346|6.787344|3.791958|29.003202|6.500021|8.739560|17.619106|12.553842|7.158961|5.759679|5.795124|7.861162|5.020164|5.125985|3.916119|3.267710|3.227999|3.809135|86.455064|0.098077|0.086401|0.076808|0.095865|0.113601|0.210519|0.136596|0.087587|0.102809|0.174130|0.211774|0.304023|0.500000| |2.616684|5.355373|3.514951|3.970578|4.556368|4.496850|3.856683|3.471665|6.046698|3.406695|5.204723|3.151954|28.040275|5.449846|4.922729|5.705959|12.514759|17.681193|8.882338|7.608571|14.449729|4.805912|4.080321|3.156760|2.844946|3.050034|3.859456|75.522371|0.075912|0.067138|0.066214|0.102185|0.128462|0.097698|0.084496|0.078071|0.079353|0.128117|0.108315|0.127486|0.145907|0.500000| |3.338964|7.053481|5.023771|5.654038|6.732787|6.966941|5.863237|5.089388|8.133575|4.185960|6.405913|3.550161|29.200573|6.522996|5.783189|7.176800|12.589356|17.620390|8.761532|5.901710|9.282844|4.276970|3.987534|3.101094|2.706085|2.782480|3.370509|73.035910|0.097552|0.085095|0.081279|0.132651|0.167496|0.138710|0.116821|0.085851|0.089109|0.132725|0.129807|0.145775|0.216985|0.302720|0.500000| |2.581580|5.434678|3.745888|4.653503|6.463262|6.210515|4.434250|3.685249|9.729932|5.173070|7.351700|4.700974|45.021361|8.819312|5.508936|4.907951|7.609182|8.788883|17.598477|4.526895|8.143198|3.388459|2.970442|2.456337|2.285793|2.453370|2.962689|63.490891|0.071734|0.068406|0.064757|0.117173|0.217170|0.109433|0.086064|0.115949|0.107568|0.137374|0.123866|0.107905|0.129402|0.210988|0.211489|0.500000| |2.234574|4.504064|3.001718|3.419477|4.290366|4.595057|3.703554|3.090671|7.624601|4.359913|6.166163|4.458382|50.069980|8.926802|6.681616|5.684294|9.463910|8.981592|17.554980|6.180276|11.564589|4.315452|3.493818|2.839155|2.697596|3.015571|3.832520|72.686568|0.063461|0.059576|0.056455|0.086784|0.128527|0.098232|0.075488|0.107261|0.107838|0.191743|0.137487|0.127275|0.132285|0.221363|0.174444|0.303962|0.500000| |2.498788|4.558175|2.840608|2.716325|2.842818|3.170783|3.356786|3.152399|4.205859|2.597494|4.172648|2.443007|19.361588|3.486500|4.316464|6.430867|9.266090|4.683007|3.623160|6.917943|8.948538|8.904738|17.728978|8.951276|5.673542|4.951361|5.648505|130.414179|0.077897|0.065461|0.062874|0.068263|0.072929|0.096509|0.086459|0.059880|0.067555|0.115255|0.107660|0.213661|0.168183|0.120485|0.125778|0.085897|0.096576|0.500000| |2.006261|3.550846|2.141706|2.036905|2.104547|2.315904|2.463866|2.357428|3.135638|2.049832|3.367994|1.985548|15.322085|2.534508|3.066541|3.828585|5.119950|2.958654|2.543295|4.077588|6.073350|5.630903|8.902108|17.756015|8.922175|5.636904|4.953394|220.147636|0.061872|0.053610|0.051603|0.052250|0.054879|0.072313|0.066654|0.049627|0.056201|0.085901|0.081559|0.128892|0.101071|0.078660|0.079588|0.062499|0.070020|0.215349|0.500000| 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