Version2.1
2021-01-19T03:33:59Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
08-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl C21259990
RHF
6-31G(d)
(6D,7F)
COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl
C01[X(C22H20Cl1N5O3S1)]
150
C1
528
COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl
COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl
COc1ccccc1c2nnc(SCC(=O)NCc3oc(cc3)c4ccc(Cl)cc4)n2N
InChIKey=OTVTZIANVWRWJU-UHFFFAOYSA-N
InChI=1S/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)
InChI=1/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)/f/h25H
COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl
C01[X(C22H20Cl1N5O3S1)]
150
C01
528
COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl
CO[C]1[CH][CH][CH][CH][C]1C1=[N][N][C](N1N)SCC(=O)NCC1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Cl
CO[C]1[CH][CH][CH][CH][C]1C2=N[N][C](SCC(=O)NCc3oc(cc3)[C]4[CH][CH][C](Cl)[CH][CH]4)N2N
InChIKey=OTVTZIANVWRWJU-UHFFFAOYSA-N
InChI=1S/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)
InChI=1/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)/f/h25H
3119.8449476276
-2198.5084624
1-A
32442.0511
122
406
528
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.09603 0.11121 0.13011 0.14142 0.18477 0.19446 0.19825 0.20071 0.20863 0.21835 0.22635 0.23227 0.24163 0.24826 0.25152 0.25729 0.26096 0.27413 0.28144 0.28436 0.29074 0.29434 0.29585 0.29880 0.30253 0.30813 0.31962 0.32434 0.32724 0.33088 0.33905 0.34493 0.35439 0.35517 0.35871 0.37475 0.38280 0.39753 0.40364 0.41582 0.42002 0.42763 0.43222 0.43489 0.44582 0.45412 0.46499 0.47191 0.48625 0.50057 0.50443 0.50649 0.51841 0.52316 0.53803 0.54197 0.55471 0.55874 0.57382 0.58362 0.59925 0.60693 0.61071 0.62215 0.63224 0.63786 0.64485 0.64960 0.66074 0.68103 0.68643 0.70452 0.70730 0.72577 0.72950 0.73021 0.73379 0.73712 0.74330 0.75011 0.75883 0.76313 0.76805 0.77657 0.77971 0.78274 0.79323 0.79615 0.79778 0.80176 0.80830 0.81069 0.81255 0.81417 0.82164 0.82410 0.82733 0.83153 0.83234 0.83578 0.84007 0.84405 0.84623 0.85207 0.86357 0.87529 0.87905 0.88554 0.88833 0.89260 0.90444 0.91795 0.92051 0.92819 0.93071 0.93371 0.95728 0.96174 0.97454 0.98019 0.98826 0.98998 1.00175 1.00403 1.00928 1.01882 1.02936 1.04452 1.04629 1.04860 1.05478 1.07451 1.08092 1.08839 1.09029 1.09183 1.09477 1.10054 1.10391 1.10838 1.10914 1.11399 1.11665 1.11761 1.12832 1.13097 1.13698 1.13758 1.14600 1.15215 1.15281 1.15694 1.16064 1.16611 1.18064 1.18356 1.18605 1.18880 1.19312 1.19380 1.20171 1.20381 1.20566 1.20815 1.20944 1.21737 1.22384 1.22625 1.22904 1.24322 1.25481 1.26713 1.27753 1.28005 1.28421 1.29372 1.29784 1.30616 1.31350 1.32109 1.32547 1.33848 1.34785 1.36963 1.37104 1.37645 1.39371 1.40157 1.40692 1.41332 1.42650 1.43313 1.43844 1.46086 1.47005 1.47395 1.48641 1.49060 1.50627 1.51556 1.52304 1.54260 1.55312 1.55589 1.57762 1.58582 1.59522 1.61362 1.62229 1.62942 1.63571 1.64278 1.64584 1.65662 1.66088 1.67746 1.68411 1.69213 1.69228 1.70188 1.71122 1.71553 1.72608 1.73344 1.73664 1.74229 1.75129 1.75570 1.76347 1.77601 1.77700 1.79650 1.80977 1.81545 1.82586 1.83794 1.83953 1.84502 1.84580 1.87272 1.91571 1.96340 1.97814 1.99582 1.99785 2.00290 2.02230 2.07468 2.07895 2.08644 2.08983 2.09970 2.10121 2.11028 2.11695 2.12029 2.12576 2.14011 2.14862 2.16644 2.16755 2.19148 2.21422 2.21795 2.23091 2.24299 2.25006 2.25395 2.25939 2.27228 2.28637 2.29580 2.29708 2.30956 2.31834 2.32276 2.34380 2.34733 2.36197 2.37637 2.40030 2.40454 2.41596 2.42323 2.43282 2.43757 2.44169 2.44331 2.44661 2.45616 2.45753 2.46769 2.47197 2.48640 2.48857 2.51224 2.52107 2.52302 2.55177 2.55387 2.56043 2.56473 2.57564 2.59381 2.59667 2.59745 2.60115 2.60576 2.62486 2.63135 2.65138 2.65279 2.65521 2.65928 2.67546 2.67818 2.70611 2.71590 2.72608 2.75324 2.75643 2.76824 2.77653 2.79510 2.80670 2.82706 2.83972 2.86745 2.86840 2.89120 2.89664 2.93030 2.93491 2.94784 2.95295 2.96500 2.97920 2.98900 3.01668 3.01741 3.02152 3.03188 3.04122 3.05228 3.05721 3.07312 3.07740 3.08942 3.10357 3.10947 3.12856 3.13679 3.16409 3.18840 3.19611 3.20951 3.22174 3.26882 3.28103 3.28509 3.29951 3.35710 3.39372 3.40625 3.43643 3.45569 3.51603 3.53241 3.54804 3.57111 3.66744 3.69535 3.82400 3.84695 4.16919 4.23295 4.36193 4.42622 4.46256 4.47945 4.48724 4.48795 4.51953 4.52457 4.53196 4.53899 4.57672 4.58910 4.60554 4.64256 4.67733 4.71487 4.73201 4.74858 4.76061 4.77098 4.78359 4.79990 4.84417 4.88630 4.94487 4.98723 5.04862 5.07459 5.20076 5.25030
10.36827
-5.0177 0.3241 2.1964
5.4869
|XX|YY|ZZ|XY|XZ|YZ|
-146.5471 -213.7676 -179.8021 -22.4284 -11.9095 13.5105
|XX|YY|ZZ|XY|XZ|YZ|
33.4918 -33.7287 0.2368 -22.4284 -11.9095 13.5105
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-716.2374 -5.8671 37.2409 -51.8341 -4.0708 155.3930 -13.0918 10.8110 3.5859 -34.9864
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-34619.4433 -5547.6513 -1587.9011 -1595.5682 -37.7536 -237.8375 98.9042 -193.3882 52.9581 -7199.8344 -5581.9535 -1106.3907 227.7552 -99.5875 -97.3848
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
5.8264 8.9041 12.8485 18.8453 32.2867 40.9177 47.6876 55.6511 69.8984 75.1441 83.1333 90.7483 102.9657 114.1808 152.4180 164.4387 177.4007 200.8123 217.2210 224.8278 242.3768 260.8468 274.6268 282.1030 301.2361 307.7805 321.9099 344.6345 355.6430 372.8933 376.9954 390.7692 405.1636 454.0394 482.4537 498.5668 503.8960 511.0710 548.6383 550.9808 558.0117 567.3113 591.4403 636.7403 645.8308 655.9351 688.3616 698.1571 737.7635 747.6955 750.9812 780.8724 791.4167 792.9242 800.6385 813.7234 832.1816 847.5212 859.8432 872.4764 885.3236 914.2504 937.6057 946.2187 956.3422 976.0507 985.9105 1017.2547 1023.9115 1051.1246 1070.6555 1083.6437 1085.0553 1097.7301 1100.2499 1107.5784 1111.2864 1117.9436 1124.2737 1144.7984 1154.1382 1158.6303 1177.2201 1185.4808 1201.2762 1211.7710 1215.5573 1241.8461 1257.9393 1269.3274 1293.0577 1303.2365 1307.7767 1316.7569 1318.1251 1337.0336 1341.1748 1351.7910 1382.4879 1405.6141 1408.9175 1414.2510 1434.2458 1451.5791 1480.0451 1488.0577 1509.7154 1523.7258 1529.2816 1572.0084 1602.9137 1607.9900 1616.9551 1627.3820 1641.2279 1648.7432 1659.8956 1666.3413 1667.9082 1680.4582 1706.5993 1738.0841 1752.8918 1770.1830 1789.1519 1806.2404 1816.6318 1830.0080 1869.8797 1961.7279 3220.4022 3248.2244 3263.6265 3290.8273 3314.8587 3336.6348 3344.5644 3368.2082 3382.1760 3386.6394 3394.5782 3403.2223 3404.0599 3408.5556 3412.9042 3440.9371 3454.2744 3749.3812 3855.1242 3871.8667
7.7694 5.7111 4.5729 5.3747 5.9354 7.2586 8.1548 4.2584 6.6946 4.9553 4.4888 5.9545 3.9263 5.1207 7.2374 6.1968 5.3203 4.0535 6.2030 3.4542 6.3274 2.0614 3.0704 3.0895 9.2869 3.9088 5.7187 6.3599 1.2670 3.0291 4.6114 4.1433 4.3719 2.9676 1.3844 4.6583 4.9521 3.4226 7.1383 5.6847 7.7081 3.1471 4.0580 5.0968 2.3378 5.3796 4.6273 5.5022 4.3753 5.8657 3.9221 11.5207 5.9147 3.6348 6.1319 7.8339 4.7829 3.9771 1.3918 5.2928 5.2394 1.3289 1.3425 1.6357 2.1462 1.4682 1.6053 6.5177 1.9726 2.8202 5.7123 1.3821 1.3625 2.4355 1.3557 2.7546 2.5043 1.3297 1.8821 2.8931 7.4781 3.4235 4.0058 4.6258 2.0468 2.5390 2.8758 2.0205 3.3184 3.4596 1.2627 1.1260 1.1716 1.3769 1.8633 2.7008 1.5968 1.7133 3.7412 2.8546 3.2898 1.6658 2.0685 1.3079 1.1904 1.6018 4.8573 2.4009 1.4339 2.9552 1.0921 2.2282 1.0905 2.2568 2.0804 1.0652 1.1982 2.3673 1.9419 10.5659 1.8712 6.5014 6.7637 6.9264 6.2681 5.5331 6.1821 6.3853 1.1248 9.8469 1.0335 1.0707 1.0603 1.1072 1.1059 1.1042 1.0974 1.0885 1.0899 1.0931 1.0907 1.0952 1.0960 1.0949 1.0955 1.0957 1.1022 1.0489 1.0969 1.0789
0.0002 0.0003 0.0004 0.0011 0.0036 0.0072 0.0109 0.0078 0.0193 0.0165 0.0183 0.0289 0.0245 0.0393 0.0991 0.0987 0.0986 0.0963 0.1724 0.1029 0.2190 0.0826 0.1364 0.1449 0.4965 0.2182 0.3492 0.4451 0.0944 0.2482 0.3861 0.3728 0.4228 0.3604 0.1899 0.6822 0.7408 0.5267 1.2660 1.0168 1.4141 0.5968 0.8363 1.2175 0.5745 1.3637 1.2918 1.5801 1.4031 1.9320 1.3032 4.1389 2.1827 1.3465 2.3159 3.0562 1.9515 1.6831 0.6063 2.3738 2.4195 0.6544 0.6954 0.8629 1.1565 0.8241 0.9194 3.9738 1.2185 1.8358 3.8580 0.9562 0.9451 1.7292 0.9669 1.9909 1.8221 0.9792 1.4016 2.2339 5.8689 2.7078 3.2708 3.8302 1.7402 2.1966 2.5036 1.8359 3.0938 3.2841 1.2439 1.1268 1.1806 1.4065 1.9074 2.8446 1.6923 1.8446 4.2129 3.3230 3.8476 1.9630 2.5070 1.6237 1.5363 2.0897 6.5229 3.2843 1.9757 4.3027 1.6532 3.3944 1.6799 3.5215 3.3016 1.7060 1.9451 3.8728 3.1830 17.5797 3.2110 11.5717 12.2445 12.7878 11.8218 10.6357 12.0204 12.5990 2.3171 22.3268 6.3149 6.6558 6.6542 7.0648 7.1599 7.2429 7.2324 7.2754 7.3456 7.3869 7.4049 7.4737 7.4828 7.4952 7.5179 7.6434 7.7485 8.6880 9.6049 9.5294
0.5053 0.3594 0.1963 0.6852 2.0725 2.3074 1.9682 1.7708 0.6144 4.3026 5.6610 1.7057 15.4291 4.4660 3.8466 0.6640 0.5584 0.0958 1.0737 4.2643 5.0156 0.5160 6.6430 4.3678 5.2712 1.4903 9.8846 8.2463 27.7711 3.3975 1.8646 4.9036 6.3747 0.1981 125.1027 6.0992 8.4380 32.4857 15.8727 3.0399 3.7601 13.9776 3.2709 6.6580 1.8970 8.0403 4.3744 3.8615 7.9445 7.6986 17.4005 10.3373 7.3158 2.8157 10.2730 9.8062 15.9244 22.2393 55.7529 9.2330 1.9280 68.5062 19.8361 19.8412 5.8645 2.4849 4.9343 8.3834 11.2330 46.3834 15.5532 9.5950 0.1087 174.7705 0.1238 13.0278 21.0983 0.8506 16.5561 8.3937 23.2293 5.4036 45.9387 11.2361 6.9789 64.0386 12.7565 47.1597 25.6248 4.2764 3.9398 4.3798 0.7768 8.5764 229.9496 49.1267 15.7448 70.4352 34.0625 16.3703 117.3132 23.3961 96.2589 1.7755 2.3025 65.8152 9.2770 9.9731 36.1046 20.2135 20.7620 36.0177 8.4554 41.0094 16.2552 15.8648 39.4303 109.3192 42.4763 188.4836 471.3846 8.4449 10.0379 4.2674 49.0788 0.9086 39.5883 1.5341 37.3151 236.2907 50.9956 36.6456 14.5352 39.8211 0.6190 26.8096 1.2962 3.6179 8.2560 20.9865 3.9972 12.8349 7.2105 10.9998 3.5940 10.9148 0.6200 16.5172 36.4492 34.9165
3.8504 4.8212 7.6446 2.6290 2.7373 0.7576 0.8360 3.0099 0.9264 2.8288 0.6657 0.5381 1.8005 2.4377 0.9971 1.0871 0.8006 1.8373 0.3276 1.9464 1.4693 0.8613 0.4113 0.7939 2.9434 1.1346 0.7762 0.4789 1.2769 1.8513 2.7394 2.5450 3.6601 0.0838 0.9926 1.3749 3.7241 0.8000 6.7883 4.1807 1.7556 1.3915 1.1812 3.2595 0.6420 0.5636 8.0216 3.3952 2.8172 5.2091 1.7117 1.0673 7.0820 6.0359 10.5288 3.4939 1.5467 2.1213 2.6329 14.0806 16.8323 5.7804 2.6549 4.6952 7.7917 2.4125 18.2005 17.1263 1.6001 3.4591 6.6079 1.1674 5.1410 5.4372 1.1888 17.2401 1.8080 0.3630 105.8995 31.4306 6.0620 6.0318 11.6445 17.3309 8.6038 12.9120 18.0701 6.7024 2.6184 5.2250 5.0299 11.8422 61.7084 3.8942 20.1852 66.2244 2.3067 5.1272 0.8733 65.7396 17.4627 50.3171 3.1222 4.3930 2.9616 6.9907 20.8205 6.4837 14.7376 42.8382 7.5404 6.5436 31.7970 47.0785 26.9622 15.7451 14.3728 41.2756 5.7550 82.7872 7.7751 830.5998 81.1462 184.7099 36.9115 699.0215 235.0264 418.4745 19.5357 3.2838 99.6061 123.2345 48.7234 51.7361 31.5572 78.1985 48.7567 67.1747 30.5002 133.6408 60.3234 52.8203 95.5540 198.4449 99.4052 72.4457 96.9447 85.9339 44.0104 28.1232
0.7435 0.7500 0.7475 0.7248 0.7486 0.7060 0.7423 0.6919 0.7286 0.7237 0.6801 0.7283 0.6770 0.7072 0.3908 0.2812 0.7468 0.5638 0.3504 0.5623 0.4024 0.6112 0.7438 0.4356 0.2601 0.5823 0.6981 0.7478 0.7472 0.6623 0.4570 0.5795 0.5781 0.6133 0.5589 0.5247 0.4777 0.6287 0.5036 0.2233 0.7404 0.7118 0.3897 0.7145 0.5660 0.7448 0.7081 0.6822 0.6538 0.4230 0.7409 0.6180 0.1226 0.4430 0.1235 0.2168 0.7233 0.7269 0.2121 0.1764 0.3045 0.3430 0.6331 0.2447 0.1838 0.6228 0.6846 0.0789 0.6787 0.4846 0.2367 0.5201 0.7484 0.3104 0.7499 0.2540 0.6644 0.7100 0.2587 0.2081 0.3083 0.7430 0.7337 0.1644 0.6360 0.1271 0.6019 0.5923 0.5699 0.6987 0.7382 0.7103 0.2202 0.4697 0.4601 0.4978 0.2968 0.7499 0.3654 0.4617 0.0686 0.2267 0.3406 0.3803 0.5392 0.5825 0.3841 0.7305 0.6379 0.4193 0.5610 0.5066 0.6005 0.2254 0.3901 0.7492 0.7294 0.2685 0.7140 0.2919 0.5189 0.2861 0.2454 0.2738 0.1972 0.3527 0.4323 0.4416 0.4335 0.4380 0.0196 0.1467 0.0520 0.7294 0.7145 0.5762 0.5037 0.6656 0.7164 0.4569 0.5582 0.2455 0.2067 0.1377 0.1608 0.7391 0.1453 0.1150 0.7300 0.1728
0.8529 0.8571 0.8555 0.8405 0.8562 0.8276 0.8521 0.8179 0.8430 0.8397 0.8096 0.8428 0.8074 0.8285 0.5620 0.4390 0.8551 0.7211 0.5190 0.7199 0.5739 0.7587 0.8531 0.6069 0.4129 0.7361 0.8222 0.8557 0.8553 0.7968 0.6274 0.7338 0.7326 0.7603 0.7171 0.6883 0.6465 0.7720 0.6698 0.3650 0.8508 0.8317 0.5609 0.8334 0.7228 0.8537 0.8291 0.8111 0.7906 0.5945 0.8512 0.7639 0.2183 0.6140 0.2199 0.3563 0.8395 0.8418 0.3499 0.2999 0.4669 0.5108 0.7754 0.3932 0.3105 0.7675 0.8128 0.1463 0.8086 0.6528 0.3829 0.6843 0.8561 0.4738 0.8571 0.4051 0.7983 0.8304 0.4110 0.3445 0.4713 0.8526 0.8464 0.2824 0.7775 0.2256 0.7514 0.7440 0.7261 0.8226 0.8494 0.8306 0.3610 0.6392 0.6302 0.6647 0.4578 0.8571 0.5353 0.6317 0.1284 0.3697 0.5081 0.5510 0.7007 0.7361 0.5550 0.8443 0.7789 0.5909 0.7188 0.6725 0.7504 0.3679 0.5612 0.8566 0.8436 0.4233 0.8331 0.4520 0.6833 0.4449 0.3941 0.4299 0.3295 0.5215 0.6036 0.6126 0.6048 0.6092 0.0385 0.2558 0.0988 0.8435 0.8335 0.7312 0.6700 0.7992 0.8347 0.6272 0.7165 0.3942 0.3426 0.2421 0.2771 0.8500 0.2537 0.2062 0.8440 0.2946
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 50 51 52
6 8 6 6 6 6 6 6 6 7 7 6 7 7 16 6 6 8 7 6 6 6 6 6 8 6 6 6 6 6 6 17 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 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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
9451.4879 53789.1410 59089.0200
0.99995 -0.01024 -0.00173 0.01026 0.99988 0.01169 0.00161 -0.01171 0.99993
1
0.00916 0.00161 0.00147
0.19095 0.03355 0.03054
8.38 12.81 18.49 27.11 46.45 58.87 68.61 80.07 100.57 108.12 119.61 130.57 148.14 164.28 219.30 236.59 255.24 288.92 312.53 323.48 348.73 375.30 395.13 405.88 433.41 442.83 463.16 495.85 511.69 536.51 542.41 562.23 582.94 653.26 694.14 717.33 724.99 735.32 789.37 792.74 802.85 816.23 850.95 916.13 929.21 943.74 990.40 1004.49 1061.48 1075.77 1080.49 1123.50 1138.67 1140.84 1151.94 1170.77 1197.32 1219.39 1237.12 1255.30 1273.78 1315.40 1349.01 1361.40 1375.96 1404.32 1418.51 1463.60 1473.18 1512.33 1540.43 1559.12 1561.15 1579.39 1583.01 1593.56 1598.89 1608.47 1617.58 1647.11 1660.55 1667.01 1693.76 1705.64 1728.37 1743.47 1748.92 1786.74 1809.89 1826.28 1860.42 1875.07 1881.60 1894.52 1896.49 1923.69 1929.65 1944.93 1989.09 2022.37 2027.12 2034.79 2063.56 2088.50 2129.45 2140.98 2172.14 2192.30 2200.30 2261.77 2306.24 2313.54 2326.44 2341.44 2361.36 2372.17 2388.22 2397.49 2399.75 2417.80 2455.42 2500.72 2522.02 2546.90 2574.19 2598.78 2613.73 2632.97 2690.34 2822.49 4633.44 4673.47 4695.63 4734.77 4769.34 4800.67 4812.08 4846.10 4866.20 4872.62 4884.04 4896.48 4897.68 4904.15 4910.41 4950.74 4969.93 5394.52 5546.66 5570.75
0.429080
0.456757
0.457701
0.362407
-2198.079383
-2198.051706
-2198.050762
-2198.146055
3.196143D-04
MUNgauss
RevisionA2.0
retrievium
19-Jan-2021
DUDE COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl C21259990
RHF
6-31G(d)
(6D,10F)
C1
469.097539
|X|Y|Z|
164.667819 63.194571 36.509999
72.426935
27
|36.858105|
|13.552184|73.516695|
|7.975547|25.030331|36.858105|
|6.709626|14.049294|13.746319|36.858105|
|4.518177|9.252807|7.937979|13.732015|36.858105|
|3.793921|8.190116|6.844051|7.916062|13.793528|36.858105|
|3.992810|9.379098|7.937270|6.890488|7.987182|13.751848|36.858105|
|5.253992|14.462051|13.620147|7.897853|6.860156|7.885272|13.732326|36.858105|
|4.577728|12.114798|7.560542|5.037416|4.478703|5.077725|7.728978|12.890854|36.858105|
|3.721755|8.800591|5.325352|4.003092|3.757559|4.361840|6.282527|7.775065|14.860115|53.358707|
|3.285570|7.421572|4.144872|3.236419|3.015684|3.375443|4.453784|5.316497|8.870351|18.952032|53.358707|
|3.541169|8.158427|4.323764|3.308989|2.996897|3.259559|4.220643|5.302022|8.841768|12.120936|20.188547|36.858105|
|4.407655|11.249260|5.948217|4.201791|3.664592|3.940504|5.281358|7.528624|13.926028|11.987179|11.982546|14.077030|53.358707|
|4.627453|11.427290|5.646948|4.162119|3.538423|3.624384|4.493289|6.081755|7.621047|7.378399|7.441269|7.873097|18.770515|53.358707|
|2.956832|6.305435|3.247089|2.637788|2.404759|2.548191|3.086835|3.651366|4.947753|6.711040|9.469088|10.851379|9.514948|8.408100|388.023441|
|2.470104|5.102253|2.709651|2.269438|2.122092|2.277130|2.723981|3.071911|4.029193|6.134757|9.062257|7.151485|6.508147|5.492697|74.735287|36.858105|
|2.137376|4.278976|2.265668|1.947937|1.830130|1.939476|2.253169|2.493256|3.082720|4.516891|5.924033|4.698132|4.889000|4.461224|49.644948|12.556728|36.858105|
|2.105968|4.172737|2.185819|1.890070|1.765535|1.850272|2.125797|2.361678|2.861829|4.035797|5.080492|4.229340|4.633448|4.451792|47.163349|7.963157|15.897869|73.516695|
|1.904114|3.763511|2.020684|1.765271|1.678558|1.784544|2.050139|2.221215|2.682975|4.010720|5.075453|3.758343|4.060025|3.684610|34.049014|7.913649|14.051063|15.067980|53.358707|
|1.695752|3.292151|1.766106|1.566726|1.493494|1.573907|1.776698|1.908809|2.239823|3.280074|3.961703|2.961269|3.357975|3.139138|26.169085|5.039210|7.778141|12.165854|17.874712|36.858105|
|1.663443|3.180982|1.689341|1.504784|1.425912|1.487280|1.664953|1.798412|2.087534|3.041482|3.606604|2.688096|3.104320|2.919709|23.160010|4.220091|5.812171|9.693499|10.524839|12.753795|36.858105|
|1.638877|3.095446|1.627776|1.455792|1.371087|1.415742|1.572676|1.707731|1.960352|2.806064|3.273216|2.484642|2.931399|2.811538|21.477122|3.624268|4.774917|8.773951|7.335233|7.316628|14.222151|36.858105|
|1.579737|2.950966|1.551295|1.395803|1.314837|1.351848|1.491856|1.616096|1.836340|2.638252|3.025971|2.258534|2.699418|2.576808|18.710174|3.111484|3.769945|6.661913|5.752960|5.142616|8.582808|13.260071|36.858105|
|1.572618|2.952974|1.565310|1.408132|1.333696|1.379907|1.526976|1.644551|1.874764|2.738607|3.147694|2.293863|2.717547|2.549203|18.536828|3.204404|3.782580|6.304174|6.118987|5.323700|8.712646|8.552148|14.153018|36.858105|
|1.620527|3.085422|1.646659|1.472736|1.400572|1.462490|1.632531|1.753681|2.024707|2.991019|3.506217|2.538330|2.946317|2.733680|20.798148|3.810179|4.699415|7.452213|8.486870|7.871152|14.101503|8.644406|8.647680|14.101391|73.516695|
|1.501002|2.799038|1.491650|1.351552|1.285161|1.328276|1.460615|1.562713|1.762416|2.588357|2.920065|2.090783|2.508050|2.340211|16.274888|2.765920|3.079307|5.080361|4.871539|3.952797|5.355516|5.169640|7.373506|12.985855|14.082867|36.858105|
|1.463675|2.743316|1.477932|1.342701|1.286657|1.338875|1.472823|1.561049|1.758231|2.614881|2.936077|2.061056|2.468189|2.278072|15.687820|2.706023|2.935764|4.726429|4.744116|3.731813|4.604672|4.106861|5.031564|7.662987|12.094040|13.692305|36.858105|
|1.385755|2.578761|1.395564|1.278210|1.229436|1.276398|1.393145|1.467283|1.632172|2.423815|2.669357|1.861940|2.262684|2.090945|13.860462|2.328493|2.454600|3.991610|3.840036|2.946140|3.451525|3.194263|3.821921|5.067516|8.096533|7.891517|13.765778|36.858105|
|1.345936|2.478975|1.335055|1.228513|1.177714|1.213426|1.315728|1.389276|1.531991|2.250985|2.453608|1.727365|2.124774|1.980829|12.840426|2.100285|2.205559|3.656009|3.351918|2.573746|3.036310|2.950735|3.622327|4.487999|6.761619|6.858226|7.976377|13.792200|36.858105|
|1.373664|2.517477|1.343934|1.234318|1.175694|1.204565|1.305819|1.389088|1.532996|2.231418|2.440819|1.742118|2.147186|2.018578|13.132439|2.123539|2.259039|3.803411|3.387042|2.635214|3.213368|3.267852|4.242551|5.070148|7.030447|7.889402|6.878967|7.926321|13.765202|36.858105|
|1.449641|2.670380|1.417362|1.292392|1.225761|1.257050|1.371217|1.468304|1.636557|2.378835|2.640882|1.902531|2.321008|2.185743|14.657740|2.399022|2.617726|4.422661|3.961154|3.153584|4.079904|4.263511|6.119845|7.664865|9.203410|13.671747|7.959164|6.884114|7.980942|13.795695|36.858105|
|1.248401|2.284396|1.237626|1.149640|1.107525|1.138517|1.223713|1.282421|1.395922|2.044265|2.190030|1.536358|1.915717|1.790421|11.228175|1.799913|1.856545|3.096055|2.771924|2.097679|2.381126|2.324022|2.729814|3.181592|5.043938|4.214037|4.769746|7.035659|10.929931|7.034490|4.773043|448.794386|
|17.587816|16.452291|7.196943|6.764863|4.660315|3.839430|3.920502|4.923461|4.199970|4.860216|4.214458|3.205769|5.229939|5.207213|18.960932|2.308511|2.002532|3.474703|2.463983|1.617035|1.593685|1.566173|1.523317|1.527073|2.788313|1.472165|1.443567|1.377073|1.340473|1.362337|1.426852|10.050711|0.500000|
|17.574073|16.405119|6.838699|6.649625|4.511517|3.662185|3.700199|4.619029|3.944698|4.389092|3.928006|3.135734|5.283972|5.833510|19.193099|2.250723|1.979600|3.503738|2.406637|1.589599|1.555793|1.538939|1.479957|1.466302|2.682833|1.397875|1.361783|1.291023|1.256408|1.283545|1.353154|9.385348|0.298717|0.500000|
|17.651659|16.970672|5.875761|4.899333|3.622854|3.189378|3.423229|4.426571|4.221087|4.818802|4.442732|3.577597|5.849621|6.210060|21.988038|2.568193|2.238594|3.949216|2.697809|1.769458|1.751911|1.740441|1.680985|1.662623|3.026488|1.581461|1.528910|1.442763|1.406869|1.446255|1.533197|10.423803|0.299691|0.300113|0.500000|
|7.441702|12.619117|8.895661|17.763630|8.941371|5.650223|4.964825|5.621652|4.090561|4.579425|3.855517|2.926850|4.924646|5.050201|17.212555|2.089046|1.821363|3.168371|2.252312|1.482870|1.435472|1.399670|1.347773|1.353419|2.497701|1.301592|1.287530|1.229231|1.188644|1.198812|1.252940|8.956946|0.215751|0.229887|0.145649|0.500000|
|3.919007|7.471579|5.655957|8.950792|17.717353|8.924095|5.662925|4.945395|3.575016|4.234448|3.510900|2.564372|4.145137|4.074223|15.086570|1.895162|1.659160|2.858017|2.087095|1.377417|1.320003|1.273670|1.225883|1.242197|2.309211|1.201483|1.203393|1.155143|1.110437|1.108190|1.150871|8.429373|0.114256|0.112330|0.089158|0.217099|0.500000|
|3.136577|6.501543|4.938296|5.632636|8.907039|17.734335|8.910565|5.625349|4.139375|5.124582|4.095110|2.873125|4.543817|4.203685|16.392418|2.103544|1.812100|3.069882|2.294476|1.495786|1.410702|1.339896|1.281267|1.311442|2.473057|1.266817|1.283040|1.227687|1.165893|1.152816|1.198676|8.821722|0.088748|0.085095|0.075189|0.124226|0.214281|0.500000|
|3.341823|7.595059|5.659303|4.963269|5.664219|8.904527|17.742583|8.987823|7.243384|9.182368|6.499371|4.325325|6.903321|5.675331|22.398080|2.857470|2.345285|3.886688|2.926768|1.850322|1.715898|1.604734|1.517003|1.562429|2.996109|1.493874|1.516969|1.432303|1.343107|1.325747|1.392568|10.012778|0.091139|0.086216|0.082534|0.107762|0.124229|0.214310|0.500000|
|5.937673|15.290536|6.540990|4.681795|3.755111|3.666447|4.389989|6.156084|6.878815|6.672350|6.429365|6.203080|13.323279|25.946907|35.857150|3.532893|2.940322|5.239947|3.363383|2.137395|2.024981|1.972031|1.829658|1.804945|3.396532|1.669171|1.619320|1.495726|1.427819|1.459839|1.574275|10.408621|0.127763|0.151124|0.163381|0.118542|0.088108|0.085511|0.108558|0.500000|
|4.185582|10.043980|5.497209|4.243802|3.720345|3.864021|4.750443|6.060358|6.805081|6.685084|6.492665|6.284862|13.244716|25.909197|36.485607|3.581356|2.980669|5.303157|3.412054|2.159221|1.992873|1.914726|1.754436|1.738363|3.319510|1.601531|1.567263|1.444406|1.367523|1.388317|1.496600|9.977371|0.097886|0.112425|0.110560|0.103837|0.087411|0.091820|0.122699|0.323390|0.500000|
|2.350714|4.893497|2.679247|2.260718|2.153008|2.355223|2.841676|3.118676|4.088738|6.471861|9.630364|6.806403|6.310123|5.201096|56.316824|17.619720|8.872614|10.885072|9.769679|4.672693|3.791915|3.205786|2.794143|2.932635|6.254158|2.587654|2.599755|2.261187|2.020818|2.011244|2.239445|14.047583|0.061553|0.059811|0.066640|0.057253|0.053366|0.061001|0.085007|0.091989|0.097398|0.500000|
|2.555419|5.235124|2.754234|2.300102|2.138144|2.281585|2.723678|3.096805|4.062974|6.403475|9.465393|6.746407|6.280239|5.174317|56.351935|17.602558|8.891016|11.028693|9.551041|4.694293|4.240965|3.655858|3.259817|3.433328|7.165689|3.010429|2.953390|2.538697|2.284926|2.306385|2.605175|15.617107|0.067092|0.063745|0.074385|0.058959|0.053021|0.058353|0.078751|0.095582|0.092452|0.303744|0.500000|
|1.908296|3.780033|2.045943|1.787684|1.708226|1.827215|2.106079|2.267583|2.747497|4.219702|5.359873|3.774175|4.052255|3.591133|31.686896|7.607675|9.384588|10.879939|26.054427|9.043271|6.611234|4.682892|3.972796|4.479209|11.179460|3.729847|3.788966|3.059801|2.613950|2.587812|2.987690|17.319992|0.050831|0.048946|0.054908|0.046369|0.043298|0.048057|0.061798|0.067189|0.067914|0.209149|0.208824|0.500000|
|1.675935|3.249972|1.739662|1.546404|1.472128|1.546372|1.739978|1.871243|2.183308|3.139399|3.761497|2.887768|3.318514|3.167477|26.291398|4.704046|7.422061|13.842842|12.612851|17.672397|9.028038|6.855895|4.635003|4.437837|10.247959|3.376277|3.142896|2.561576|2.292683|2.372112|2.811114|15.272291|0.044108|0.043940|0.048607|0.040755|0.037769|0.040810|0.050157|0.059708|0.060846|0.120319|0.116772|0.180363|0.500000|
|1.579374|3.061913|1.661015|1.485341|1.428559|1.512350|1.699203|1.801678|2.092799|3.083488|3.664990|2.685173|3.083411|2.872924|22.723665|4.282041|5.830856|9.099775|12.570818|17.578438|8.986767|5.741680|4.485791|4.887134|12.815758|3.834854|3.796769|3.010935|2.581685|2.586317|3.036150|16.990349|0.042081|0.041252|0.045440|0.039013|0.036730|0.040209|0.049470|0.054407|0.055513|0.117245|0.111923|0.222127|0.301990|0.500000|
|1.641626|3.094387|1.620653|1.450714|1.362585|1.401716|1.553565|1.691419|1.934303|2.729860|3.170974|2.455406|2.926105|2.855370|21.670863|3.490295|4.635645|9.248969|6.599554|6.330134|8.846410|17.802406|8.449406|5.833138|10.464522|4.050533|3.340372|2.714506|2.555190|2.825279|3.550714|16.640694|0.043297|0.043065|0.048543|0.038851|0.035192|0.036803|0.043866|0.055624|0.054110|0.085264|0.095180|0.114009|0.189872|0.138743|0.500000|
|1.531561|2.831695|1.483346|1.341910|1.261406|1.288691|1.412637|1.530806|1.721706|2.451416|2.772778|2.079018|2.524396|2.433084|17.027011|2.729956|3.207692|5.783708|4.704954|4.037248|5.853158|8.478071|17.806938|8.800504|10.458852|6.343674|4.380541|3.542305|3.538797|4.344659|6.255519|21.763765|0.041081|0.039985|0.045433|0.036199|0.032786|0.033929|0.039681|0.048403|0.046074|0.068356|0.079412|0.090897|0.105436|0.100192|0.193865|0.500000|
|1.484020|2.806733|1.520744|1.377482|1.325103|1.388560|1.535648|1.621702|1.839276|2.759085|3.128512|2.179055|2.581794|2.366196|16.616546|2.946928|3.216522|5.063116|5.415095|4.249813|5.035544|4.168934|4.724621|7.067031|13.767622|8.913405|17.757791|8.958401|5.673486|4.958282|5.654632|31.635551|0.040571|0.038344|0.042858|0.036501|0.034340|0.037022|0.044247|0.046355|0.045325|0.079832|0.088825|0.123865|0.096313|0.124449|0.093955|0.110397|0.500000|
|1.348817|2.516125|1.372218|1.261092|1.220228|1.272061|1.386261|1.448984|1.606012|2.397854|2.622620|1.811538|2.206895|2.030674|13.306677|2.235383|2.323123|3.754678|3.636369|2.747964|3.090610|2.815337|3.225839|4.121325|7.032649|5.624977|8.910530|17.747651|8.932903|5.645311|4.960146|53.765118|0.037359|0.034931|0.038774|0.033612|0.031888|0.034129|0.039760|0.040286|0.039141|0.061253|0.067430|0.081451|0.066595|0.079349|0.067553|0.082959|0.215706|0.500000|
|1.329483|2.418080|1.288731|1.189251|1.131564|1.153669|1.243846|1.322949|1.448838|2.093855|2.269988|1.627941|2.026595|1.917373|12.219735|1.938236|2.048158|3.487770|3.016386|2.334709|2.799753|2.905465|3.694555|4.123352|5.868039|5.623068|4.957550|5.646055|8.922629|17.748558|8.918294|53.770552|0.036698|0.034599|0.038938|0.032226|0.029722|0.030678|0.034933|0.038719|0.036679|0.050964|0.058200|0.063458|0.059375|0.063390|0.071571|0.109117|0.107656|0.124277|0.500000|
|1.459126|2.673613|1.409852|1.285788|1.214028|1.238729|1.348630|1.450839|1.613481|2.322093|2.574957|1.879165|2.305505|2.192256|14.629094|2.348333|2.582315|4.456117|3.820075|3.060819|3.997371|4.469088|6.724443|7.053481|8.403166|8.884263|5.648917|4.959249|5.677924|8.987155|17.734296|31.677137|0.039751|0.037923|0.043104|0.034759|0.031686|0.032734|0.037864|0.044020|0.041620|0.060237|0.070345|0.078312|0.077500|0.080288|0.105574|0.218823|0.124064|0.107671|0.216503|0.500000|
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