Version2.1
2020-08-15T23:49:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
09-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCn1c(nnc1S[C@H](C)C(=O)N[C@H](C)c2ccc(cc2Cl)Cl)c3cccs3 C36213829
RHF
6-31G(d)
(6D,7F)
CCn1c(nnc1S[C@H](C)C(=O)N[C@H](C)c2ccc(cc2Cl)Cl)c3cccs3
C01[X(C19H20Cl2N4O1S2)]
138
C1
476
CCn1c(nnc1c1cccs1)S[C@@H](C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C)C
CCn1c(nnc1c1cccs1)S[C@@H](C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C)C
CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1c3sccc3
InChIKey=UTAYZHVDOWMYMF-VXGBXAGGSA-N
InChI=1S/C19H20Cl2N4OS2/c1-4-25-17(16-6-5-9-27-16)23-24-19(25)28-12(3)18(26)22-11(2)14-8-7-13(20)10-15(14)21/h5-12H,4H2,1-3H3,(H,22,26)/t11-,12-/m1/s1
InChI=1/C19H20Cl2N4OS2/c1-4-25-17(16-6-5-9-27-16)23-24-19(25)28-12(3)18(26)22-11(2)14-8-7-13(20)10-15(14)21/h5-12H,4H2,1-3H3,(H,22,26)/t11-,12-/m1/s1/f/h22H
CCn1c(nnc1S[C@H](C)C(=O)N[C@H](C)c2ccc(cc2Cl)Cl)c3cccs3
C01[X(C19H20Cl2N4O1S2)]
138
C01
476
CCn1c(nnc1c1cccs1)S[C@@H](C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C)C
CCN1[C]([N][N][C]1C1=[CH][CH]=[CH]S1)S[C@@H](C(=O)N[C@@H]([C]1[CH][CH][C]([CH][C]1Cl)Cl)C)C
CCN1[C]([N][N][C]1c2sccc2)S[C@H](C)C(=O)N[C@H](C)[C]3[CH][CH][C](Cl)[CH][C]3Cl
InChIKey=UTAYZHVDOWMYMF-VXGBXAGGSA-N
InChI=1S/C19H20Cl2N4OS2/c1-4-25-17(16-6-5-9-27-16)23-24-19(25)28-12(3)18(26)22-11(2)14-8-7-13(20)10-15(14)21/h5-12H,4H2,1-3H3,(H,22,26)/t11-,12-/m1/s1
InChI=1/C19H20Cl2N4OS2/c1-4-25-17(16-6-5-9-27-16)23-24-19(25)28-12(3)18(26)22-11(2)14-8-7-13(20)10-15(14)21/h5-12H,4H2,1-3H3,(H,22,26)/t11-,12-/m1/s1/f/h22H
3064.0826227789
-2737.7693968
1-A
24590.6912
118
358
476
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.10447 0.10697 0.10999 0.15858 0.16904 0.17097 0.18484 0.20239 0.21289 0.21875 0.22467 0.22946 0.24165 0.24419 0.25135 0.25894 0.26716 0.27117 0.27682 0.28857 0.29399 0.29662 0.30169 0.30783 0.31077 0.31339 0.31716 0.31955 0.32484 0.32992 0.33148 0.33986 0.34197 0.35896 0.35908 0.36934 0.37183 0.37954 0.39617 0.39787 0.41052 0.42140 0.42499 0.44774 0.45157 0.45502 0.45580 0.46965 0.47755 0.48443 0.49508 0.50833 0.52520 0.53599 0.55723 0.55793 0.56934 0.57516 0.58398 0.59160 0.59444 0.60844 0.61945 0.62127 0.62455 0.63451 0.64201 0.64591 0.65420 0.65866 0.66030 0.66862 0.68096 0.69134 0.69690 0.71452 0.72014 0.73700 0.74073 0.74902 0.75796 0.76052 0.76845 0.78320 0.79308 0.79802 0.80260 0.80396 0.80646 0.80955 0.81559 0.81790 0.82079 0.82751 0.83623 0.84103 0.84565 0.85538 0.86482 0.87399 0.88171 0.88609 0.89543 0.89613 0.90742 0.91880 0.92453 0.93481 0.94662 0.95592 0.95691 0.97290 0.98472 0.98861 0.99208 0.99967 1.00833 1.01572 1.02614 1.02876 1.03511 1.03806 1.04745 1.06099 1.06123 1.06403 1.07172 1.08126 1.08400 1.09425 1.10203 1.10439 1.10669 1.10976 1.12278 1.12767 1.12800 1.13344 1.13603 1.13984 1.14346 1.14400 1.15077 1.15785 1.16017 1.16251 1.16834 1.17341 1.17535 1.17921 1.18402 1.18954 1.19451 1.19884 1.20378 1.21459 1.21881 1.22129 1.22706 1.23740 1.24440 1.24680 1.25130 1.25673 1.25946 1.27248 1.27474 1.28337 1.28684 1.29051 1.29386 1.30230 1.31684 1.32745 1.33765 1.34427 1.35484 1.36803 1.37028 1.38259 1.39558 1.40168 1.41137 1.42540 1.43353 1.43760 1.44462 1.46483 1.47025 1.48905 1.50768 1.52410 1.55971 1.56418 1.60109 1.60562 1.60837 1.62494 1.63971 1.64511 1.65623 1.66783 1.67690 1.68251 1.68975 1.70084 1.71969 1.72570 1.73091 1.74828 1.77257 1.77535 1.78185 1.79527 1.80960 1.81605 1.83593 1.83713 1.84292 1.85959 1.90795 1.92971 1.93471 1.94988 1.98147 1.99959 2.00472 2.02558 2.04051 2.06011 2.06861 2.08044 2.08916 2.09294 2.10354 2.12100 2.12875 2.15283 2.15659 2.16708 2.17074 2.18496 2.20976 2.21540 2.22160 2.22971 2.24430 2.25122 2.26283 2.27442 2.28588 2.30878 2.31316 2.32601 2.35978 2.36339 2.37309 2.37618 2.39595 2.39945 2.40406 2.42362 2.42508 2.44703 2.46378 2.46974 2.47766 2.48469 2.51077 2.51590 2.53955 2.55436 2.56892 2.58118 2.58343 2.59481 2.60107 2.60755 2.60919 2.63072 2.63330 2.63728 2.63789 2.65914 2.66271 2.66442 2.68894 2.69812 2.70144 2.71106 2.74338 2.75388 2.77882 2.78509 2.79314 2.81754 2.83616 2.86341 2.86991 2.91426 2.92417 2.92902 2.95216 2.97389 2.98521 3.00190 3.00960 3.02415 3.04830 3.05142 3.06670 3.08531 3.10519 3.11742 3.14242 3.15397 3.15906 3.16323 3.21812 3.23293 3.29534 3.31651 3.37020 3.39567 3.43458 3.44283 3.56541 3.57089 3.60902 3.73721 4.22154 4.34123 4.35840 4.43053 4.47186 4.48720 4.50341 4.52408 4.53224 4.53982 4.57376 4.59925 4.66814 4.67345 4.68507 4.68722 4.70492 4.70856 4.78622 4.78864 4.81142 4.82995 4.85656 4.90859 4.94976 5.00842 5.03852 5.13085
11.22243
-2.6451 1.2716 3.8382
4.8317
|XX|YY|ZZ|XY|XZ|YZ|
-162.2509 -202.6708 -189.5451 3.8531 -2.9650 7.5515
|XX|YY|ZZ|XY|XZ|YZ|
22.5714 -17.8485 -4.7229 3.8531 -2.9650 7.5515
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-376.2295 36.6376 3.0746 -58.1555 22.7316 76.8026 56.6298 -10.9504 18.3836 -7.0851
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-26824.1066 -3282.1582 -1387.1119 -723.7879 -166.1389 -79.8505 70.3921 -20.0613 20.7308 -5134.0694 -5049.9753 -761.3779 135.7076 -63.3719 104.8383
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
5.7372 16.5770 17.5366 26.3900 29.7760 33.7886 42.8534 66.2438 78.4611 94.1186 107.7596 123.3166 145.4656 156.8485 165.1059 191.1884 194.9864 206.6224 215.2434 222.5933 233.3485 263.6979 268.8109 281.6876 297.8683 309.3512 314.1481 336.5287 350.0644 396.6820 404.9861 428.4498 438.8877 448.6537 460.3298 473.5782 503.8996 513.5305 535.7582 563.7525 586.2183 595.3194 639.8629 644.2585 699.0422 704.5316 729.6736 744.8835 779.1942 782.0532 796.0266 807.2889 812.6693 822.1121 828.6919 858.7224 867.7580 902.0153 919.5717 941.3593 990.6557 992.8376 1014.6195 1026.1698 1035.7651 1052.5266 1057.9950 1092.3690 1095.4330 1119.3537 1129.7160 1142.8474 1159.9125 1179.2649 1198.3970 1206.6842 1206.9211 1210.9175 1215.1378 1231.3664 1238.0937 1242.8620 1272.7751 1296.4632 1322.8721 1329.8202 1354.3764 1377.8628 1416.2479 1417.3487 1430.9562 1469.0609 1501.2732 1514.1697 1522.3559 1528.0430 1536.7086 1541.8926 1553.3789 1558.8776 1567.1991 1575.7995 1627.1342 1633.9404 1635.5321 1637.7643 1640.5985 1642.3007 1650.4865 1658.8620 1661.1136 1677.8265 1702.5023 1728.5138 1754.6571 1780.6366 1797.3767 1942.3756 3215.3700 3217.6447 3220.7974 3263.8579 3276.7952 3289.3209 3290.5365 3297.6160 3304.6570 3314.8704 3315.3805 3327.0298 3328.2678 3398.5379 3403.0976 3415.3369 3420.4472 3424.1798 3444.6146 3886.4534
6.2915 8.7119 6.4435 8.2358 6.0680 5.2548 8.9417 5.9399 7.5348 4.8844 3.1245 5.0601 4.8362 5.2242 4.9161 6.0469 5.9355 1.4825 8.9100 3.8683 4.0219 2.6154 1.3823 3.3003 2.9230 2.5214 2.2268 1.6877 8.6024 4.8008 6.0270 5.7746 6.9740 1.4277 3.2743 4.6385 3.7121 6.7414 4.5856 7.3889 3.6156 4.1228 3.8960 3.9243 5.2606 7.1094 4.1860 6.3474 4.9147 7.5057 3.7371 6.4394 1.2376 7.1425 3.7384 4.7502 1.2265 5.5938 4.5691 1.4098 1.3543 2.1469 1.4263 2.9224 3.4778 2.8040 1.5949 2.0445 1.3912 4.6374 1.7595 2.7204 2.1395 2.5631 2.9323 1.8027 2.1524 1.7601 1.2013 4.2198 3.4787 2.4560 2.6044 1.7811 1.7544 2.0302 4.1150 1.6116 1.4717 1.6923 1.2509 1.3219 2.2277 1.4474 1.6877 1.6272 2.6258 2.2536 2.7408 1.2282 1.3515 1.2849 4.6647 1.0742 1.0615 1.0605 1.0502 1.0867 1.6063 1.3777 1.3015 4.3069 1.9317 7.3070 6.4214 7.3180 5.9331 9.1698 1.0381 1.0410 1.0370 1.0694 1.1030 1.0998 1.0959 1.1028 1.0991 1.0919 1.0904 1.1039 1.1006 1.0902 1.0907 1.0952 1.0944 1.0963 1.1000 1.0795
0.0001 0.0014 0.0012 0.0034 0.0032 0.0035 0.0097 0.0154 0.0273 0.0255 0.0214 0.0453 0.0603 0.0757 0.0790 0.1302 0.1330 0.0373 0.2432 0.1129 0.1290 0.1072 0.0588 0.1543 0.1528 0.1422 0.1295 0.1126 0.6211 0.4451 0.5824 0.6246 0.7915 0.1693 0.4088 0.6129 0.5553 1.0474 0.7755 1.3836 0.7321 0.8609 0.9398 0.9597 1.5146 2.0791 1.3131 2.0750 1.7581 2.7047 1.3952 2.4726 0.4816 2.8442 1.5126 2.0638 0.5442 2.6816 2.2764 0.7361 0.7831 1.2469 0.8651 1.8131 2.1983 1.8302 1.0518 1.4374 0.9836 3.4234 1.3231 2.0935 1.6960 2.1001 2.4812 1.5466 1.8473 1.5206 1.0451 3.7698 3.1417 2.2353 2.4858 1.7638 1.8089 2.1154 4.4473 1.8027 1.7392 2.0030 1.5092 1.6808 2.9582 1.9552 2.3045 2.2386 3.6534 3.1567 3.8966 1.7586 1.9558 1.8798 7.2765 1.6897 1.6730 1.6760 1.6655 1.7270 2.5782 2.2336 2.1159 7.1435 3.2988 12.8628 11.6484 13.6707 11.2930 20.3835 6.3231 6.3498 6.3383 6.7122 6.9777 7.0108 6.9913 7.0657 7.0719 7.0693 7.0613 7.1996 7.1829 7.4190 7.4423 7.5268 7.5435 7.5736 7.6902 9.6067
0.6474 0.9462 0.3465 0.5323 1.4076 2.9639 1.7372 1.5631 5.3842 0.0708 1.5212 2.0696 4.0781 5.1681 3.0268 0.3290 0.3485 0.6236 0.8064 1.1909 7.9677 4.6286 0.9588 4.9349 2.5801 2.6206 8.8473 1.0720 2.3623 5.4994 1.8705 0.1916 10.1529 84.7554 4.9568 23.3941 3.5676 3.6056 7.0237 2.9240 0.7212 2.2333 3.9068 19.4774 5.2722 4.4921 8.7071 14.5088 2.0614 5.7630 21.0935 5.0117 60.4899 22.1373 12.1581 5.1236 7.7915 53.6820 23.7047 33.6370 5.6658 5.1466 15.1155 2.8930 3.9366 14.9989 5.4405 7.8858 0.6704 2.3157 2.9282 22.7953 6.2336 6.4475 7.5531 5.7189 37.4314 15.8135 1.3279 1.4400 34.0995 24.8237 28.7970 6.5932 256.2709 4.7754 9.8764 8.1449 1.3909 25.9703 6.4864 2.3620 15.0652 8.6023 66.0782 41.2265 20.9327 13.3711 57.0952 5.2204 15.4342 11.8623 11.8591 7.0174 21.1707 5.3174 8.4577 5.0011 70.6485 39.0119 26.1972 159.6337 586.4615 43.9279 18.0423 22.9408 48.3903 257.5964 20.8659 25.8745 19.1350 6.9392 29.3084 37.3244 12.6548 11.5669 24.4899 19.6267 5.5312 31.1731 7.5518 2.5858 10.0046 5.7835 0.4091 1.0891 2.2149 36.1369
1.8240 2.4278 4.2288 1.2233 5.7454 1.0702 0.4041 1.1140 0.2439 1.8895 0.1136 1.5154 1.6117 0.5478 0.2662 1.3964 1.1330 0.0921 1.8144 0.5919 1.2722 1.8734 0.7261 0.6787 2.0502 1.9245 1.1933 1.3797 1.7642 1.1305 1.1820 2.1258 6.5545 0.6499 2.1747 2.7214 1.1474 2.7723 1.9605 1.7328 1.6278 0.9619 1.8918 1.0193 5.6868 9.4648 4.4587 4.6018 11.9586 9.6724 4.7796 5.3443 2.8075 2.9487 1.3007 8.2997 2.4997 14.1482 8.3892 1.8239 3.9306 6.6876 0.9086 2.9820 4.3663 10.1277 3.6142 10.9628 0.8611 7.3731 7.9826 10.9304 2.3280 8.9186 4.8673 3.0075 5.4779 3.9579 11.6518 26.7184 7.1784 11.2689 3.1805 5.7421 5.4067 7.7701 11.5723 4.1659 2.3992 4.5934 24.7030 8.0086 10.5840 2.6641 8.3417 3.5976 7.2345 2.8901 8.7002 2.9582 0.8638 2.3620 207.6120 36.4290 18.8422 8.5924 31.9321 43.8954 6.9953 10.0169 71.8170 66.7634 5.6409 166.3434 6.6440 350.5933 51.8789 4.6854 102.5728 134.4164 125.0059 106.0093 61.7382 67.9630 73.8940 69.5319 62.1486 63.9554 17.1537 20.5828 35.3199 47.9488 123.0558 102.5512 78.4897 77.6697 206.0548 24.0162
0.7475 0.7438 0.7436 0.7391 0.7229 0.6667 0.7354 0.6963 0.7295 0.7493 0.6498 0.3137 0.3856 0.7403 0.2597 0.7500 0.6959 0.7497 0.6700 0.6279 0.7491 0.2388 0.3642 0.7493 0.5129 0.1695 0.5756 0.0538 0.5031 0.5238 0.7255 0.4272 0.1164 0.6039 0.2988 0.6971 0.3097 0.7329 0.3716 0.7435 0.4916 0.4142 0.3741 0.7497 0.4963 0.2666 0.5386 0.2867 0.2168 0.1724 0.6791 0.7444 0.5703 0.7423 0.2867 0.1417 0.5478 0.1834 0.2352 0.5824 0.4460 0.3233 0.7446 0.6681 0.7428 0.3710 0.6847 0.4935 0.7204 0.3626 0.6434 0.1664 0.3140 0.7281 0.3886 0.6625 0.6560 0.4634 0.4665 0.3965 0.2329 0.2430 0.5475 0.1532 0.5690 0.1053 0.2330 0.4629 0.4275 0.6439 0.3864 0.7390 0.7477 0.4366 0.1794 0.3254 0.5194 0.3885 0.4606 0.6684 0.7264 0.5845 0.2928 0.6027 0.7289 0.7450 0.5809 0.4333 0.6856 0.7492 0.3391 0.2609 0.7079 0.3020 0.5133 0.3150 0.5482 0.3693 0.0359 0.1017 0.0523 0.2063 0.7299 0.6205 0.6875 0.6579 0.7496 0.3365 0.1157 0.4588 0.4457 0.6783 0.5597 0.1640 0.2548 0.2879 0.2171 0.1465
0.8555 0.8531 0.8529 0.8500 0.8392 0.8000 0.8476 0.8210 0.8436 0.8567 0.7878 0.4776 0.5566 0.8508 0.4123 0.8571 0.8207 0.8569 0.8024 0.7714 0.8566 0.3855 0.5339 0.8567 0.6780 0.2898 0.7306 0.1020 0.6694 0.6875 0.8409 0.5986 0.2085 0.7530 0.4602 0.8215 0.4730 0.8459 0.5419 0.8529 0.6591 0.5858 0.5445 0.8570 0.6634 0.4210 0.7001 0.4456 0.3563 0.2942 0.8089 0.8535 0.7264 0.8521 0.4456 0.2482 0.7078 0.3099 0.3809 0.7361 0.6169 0.4886 0.8536 0.8010 0.8524 0.5412 0.8129 0.6609 0.8375 0.5322 0.7830 0.2853 0.4780 0.8427 0.5597 0.7970 0.7922 0.6333 0.6362 0.5679 0.3778 0.3910 0.7076 0.2657 0.7253 0.1906 0.3780 0.6328 0.5990 0.7834 0.5575 0.8499 0.8556 0.6078 0.3042 0.4911 0.6837 0.5596 0.6307 0.8013 0.8415 0.7378 0.4529 0.7521 0.8432 0.8538 0.7349 0.6047 0.8135 0.8566 0.5064 0.4138 0.8290 0.4639 0.6784 0.4791 0.7082 0.5394 0.0693 0.1846 0.0994 0.3420 0.8439 0.7658 0.8148 0.7936 0.8569 0.5035 0.2074 0.6290 0.6166 0.8083 0.7177 0.2817 0.4061 0.4471 0.3567 0.2556
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
6 6 7 6 7 7 6 16 6 1 6 6 8 7 6 1 6 6 6 6 6 6 6 17 17 6 6 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 31.97207 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 12.00000 12.00000 12.00000 31.97207 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
5896.4039 42206.6693 44939.8782
0.99999 -0.00184 0.00283 0.00185 1.00000 -0.00059 -0.00283 0.00060 1.00000
1
0.01469 0.00205 0.00193
0.30607 0.04276 0.04016
8.25 23.85 25.23 37.97 42.84 48.61 61.66 95.31 112.89 135.42 155.04 177.43 209.29 225.67 237.55 275.08 280.54 297.28 309.69 320.26 335.74 379.40 386.76 405.29 428.57 445.09 451.99 484.19 503.66 570.74 582.68 616.44 631.46 645.51 662.31 681.37 725.00 738.86 770.84 811.11 843.44 856.53 920.62 926.94 1005.77 1013.66 1049.84 1071.72 1121.09 1125.20 1145.30 1161.51 1169.25 1182.84 1192.30 1235.51 1248.51 1297.80 1323.06 1354.41 1425.33 1428.47 1459.81 1476.43 1490.23 1514.35 1522.22 1571.68 1576.08 1610.50 1625.41 1644.30 1668.86 1696.70 1724.23 1736.15 1736.49 1742.24 1748.31 1771.66 1781.34 1788.20 1831.24 1865.32 1903.32 1913.31 1948.65 1982.44 2037.66 2039.25 2058.83 2113.65 2160.00 2178.55 2190.33 2198.51 2210.98 2218.44 2234.97 2242.88 2254.85 2267.22 2341.08 2350.88 2353.17 2356.38 2360.46 2362.90 2374.68 2386.73 2389.97 2414.02 2449.52 2486.95 2524.56 2561.94 2586.02 2794.65 4626.20 4629.47 4634.01 4695.96 4714.58 4732.60 4734.35 4744.53 4754.66 4769.36 4770.09 4786.85 4788.64 4889.74 4896.30 4913.91 4921.26 4926.63 4956.03 5591.74
0.395444
0.422025
0.422969
0.331762
-2737.373953
-2737.347372
-2737.346428
-2737.437634
3.059064D-04
MUNgauss
RevisionA2.0
retrievium
15-Aug-2020
DUDE CCn1c(nnc1S[C@H](C)C(=O)N[C@H](C)c2ccc(cc2Cl)Cl)c3cccs3 C36213829
RHF
6-31G(d)
(6D,10F)
C1
454.045560
|X|Y|Z|
49.411814 32.353175 145.266767
61.466430
21
|36.858105|
|12.492968|36.858105|
|7.639822|13.037602|53.358707|
|5.439871|7.438431|18.914599|36.858105|
|4.245409|5.289953|11.897385|14.831770|53.358707|
|4.318788|5.309438|11.903004|8.907496|19.070551|53.358707|
|5.708565|7.545727|19.089523|8.899554|12.160553|20.187076|36.858105|
|5.171593|5.956105|9.464491|4.950677|6.723727|9.498000|10.816521|388.023441|
|3.552469|3.901015|6.389171|3.979318|6.051920|8.858488|6.960309|73.903750|36.858105|
|3.318148|3.786735|6.492704|4.266518|6.895404|10.627386|7.178006|56.988992|17.659469|0.500000|
|3.330466|3.417436|5.528571|3.603904|5.527426|7.550670|5.538745|48.380075|12.451595|0.245950|36.858105|
|3.012515|3.254725|4.924558|3.111458|4.555857|5.966770|4.731347|50.339649|12.510583|0.244648|7.607105|36.858105|
|3.015842|3.148661|4.531983|2.822051|3.993652|5.014731|4.130113|45.347182|7.999803|0.163153|6.221895|15.854620|73.516695|
|2.555004|2.799490|4.247438|2.801202|4.171755|5.278775|3.935951|35.881580|7.851236|0.210079|5.635292|14.133138|15.088602|53.358707|
|2.210418|2.384633|3.493984|2.328907|3.394426|4.084266|3.069469|27.126003|4.999211|0.133100|4.101347|7.749784|12.119893|17.768449|36.858105|
|2.188280|2.308185|3.336226|2.208653|3.186726|3.812066|2.904774|26.209532|4.735483|0.119349|4.127336|7.439687|13.643838|12.695139|17.658598|0.500000|
|2.192247|2.396562|3.420122|2.261669|3.221406|3.792321|2.919443|25.683978|4.182722|0.112727|3.358914|5.921036|10.156623|10.521373|12.456431|0.249753|36.858105|
|1.928981|2.073916|3.065329|2.105756|3.110730|3.655054|2.648843|21.853936|3.993033|0.112489|3.521929|5.212362|8.119225|10.692030|12.495551|0.248889|7.405264|36.858105|
|1.787399|1.942039|2.860742|1.993532|2.938771|3.374839|2.424334|19.280362|3.340015|0.097302|2.930017|4.056578|6.395668|7.684403|7.479826|0.158669|6.456197|13.704637|36.858105|
|1.606550|1.733672|2.555378|1.810916|2.677987|3.014448|2.134912|16.478881|2.808466|0.082371|2.562242|3.231836|5.173976|5.680884|4.971185|0.117423|4.409649|7.836071|13.760046|36.858105|
|1.545793|1.647147|2.434708|1.733483|2.574668|2.892849|2.034959|15.643475|2.701550|0.078428|2.564761|3.060601|4.938526|5.212237|4.407571|0.110777|3.693116|6.809244|8.000523|13.814631|36.858105|
|1.629967|1.720100|2.549663|1.801239|2.681781|3.055415|2.155627|16.863365|3.002529|0.085462|2.926186|3.459079|5.588114|5.881025|4.971651|0.130737|3.825979|7.834108|6.912869|7.940461|13.788637|36.858105|
|1.819395|1.923270|2.853016|1.981037|2.944236|3.432464|2.454608|19.895424|3.676698|0.102459|3.505549|4.527772|7.217359|8.192768|7.472051|0.196304|4.954692|13.656451|8.038533|6.907868|7.995272|13.778825|36.858105|
|1.912025|1.975528|2.923011|2.009475|2.973952|3.497047|2.528863|20.975439|3.955641|0.104052|4.101878|4.859201|8.124438|7.646149|6.147562|0.196092|4.176432|6.959697|4.763131|4.233212|4.807133|7.136991|10.925374|448.794386|
|1.369257|1.450914|2.135920|1.540596|2.281075|2.507697|1.754637|13.181599|2.209016|0.064187|2.141475|2.411550|3.955298|3.892774|3.142975|0.081592|2.780376|4.199084|4.776670|7.039812|10.954230|7.057532|4.783040|28.573483|448.794386|
|4.757620|6.004236|10.227137|12.978484|10.705463|7.293816|5.326361|25.940141|3.046458|0.089550|2.835350|2.516916|4.146946|3.151878|1.987046|0.052610|1.954103|1.824233|1.750781|1.611876|1.545505|1.591735|1.725566|13.979564|11.197034|36.858105|
|3.594596|4.394425|7.059478|7.638339|8.540889|6.030414|4.176205|21.694133|2.676884|0.080100|2.487776|2.267062|3.719091|2.914743|1.861123|0.048940|1.840009|1.736072|1.691128|1.572556|1.503849|1.532060|1.641874|13.113667|10.998335|14.119035|36.858105|
|3.186776|3.660185|5.388055|5.108363|5.917692|4.578682|3.259578|18.076460|2.249188|0.066087|2.128535|1.950989|3.252088|2.516867|1.636902|0.043388|1.625709|1.536337|1.501715|1.407626|1.351685|1.374180|1.461958|11.710519|9.986395|8.204036|13.297762|36.858105|
|3.523750|3.857317|5.393222|4.853149|5.397045|4.316733|3.182166|17.953720|2.191897|0.063122|2.101199|1.904769|3.217269|2.424894|1.582393|0.042340|1.570524|1.475506|1.430960|1.338315|1.290541|1.320381|1.409506|11.419158|9.526533|7.689121|8.247211|14.165934|36.858105|
|5.062307|5.441294|7.520314|6.709040|6.635522|5.287077|4.076048|22.135910|2.586415|0.073354|2.484622|2.196481|3.721948|2.729758|1.756275|0.047230|1.732843|1.612750|1.542501|1.427443|1.378226|1.424567|1.539053|12.626421|10.061460|10.951110|7.458186|7.463184|11.056816|388.023441|
|17.557002|8.876744|7.592815|4.308086|4.729946|4.786323|4.443358|30.655176|3.082623|0.079993|2.884655|2.728299|4.952323|3.189503|2.072308|0.057270|2.086826|1.810329|1.686878|1.519134|1.458646|1.531861|1.704082|14.326475|10.413571|4.015942|3.190759|2.930176|3.270479|31.636286|0.500000|
|17.583567|8.790245|9.348448|5.589815|5.872551|5.661642|5.113999|30.856531|3.223568|0.085128|3.136584|2.712757|4.773411|3.184175|2.030854|0.055847|1.993218|1.802746|1.676757|1.523031|1.475423|1.555051|1.719263|14.536353|10.582792|5.200070|3.824311|3.458147|3.976911|43.834747|0.301261|0.500000|
|17.589301|8.792930|9.335510|4.870447|5.566759|6.036746|5.987236|43.316731|4.034475|0.100535|3.856535|3.387157|6.135842|3.790002|2.388239|0.066457|2.336392|2.059273|1.879645|1.679881|1.624067|1.730633|1.950585|16.738145|11.468801|4.059146|3.168049|2.795477|3.020967|29.314272|0.301310|0.301161|0.500000|
|8.820976|17.646849|12.594929|7.104236|6.668771|6.188732|5.745232|32.331618|3.272202|0.090498|2.904821|2.804305|4.812832|3.385907|2.157304|0.057744|2.189946|1.906115|1.810853|1.631341|1.546712|1.600217|1.769104|14.427361|11.041046|6.837806|5.011161|4.245834|4.545126|45.853958|0.213186|0.210252|0.172869|0.500000|
|8.831958|17.605169|12.563772|5.787453|6.236376|6.685343|7.063108|47.441868|4.120126|0.109491|3.443397|3.559769|6.199972|4.133902|2.595399|0.069559|2.664993|2.213443|2.071072|1.826124|1.718523|1.791309|2.021234|16.548826|12.046824|4.721190|3.758135|3.171714|3.256552|29.989041|0.213263|0.172889|0.210936|0.304325|0.500000|
|3.561039|3.628517|6.126795|4.107422|6.487697|8.942878|6.161296|45.144806|8.840591|0.214440|17.613560|5.529867|8.384447|6.064324|3.390909|0.093392|2.888559|3.014942|2.599471|2.322281|2.327340|2.605476|3.010888|27.410173|15.970899|3.169251|2.739245|2.323343|2.298569|19.598574|0.083700|0.095743|0.113710|0.085640|0.097707|0.500000|
|2.803874|2.889724|4.609354|3.127218|4.862574|6.327427|4.398941|36.053039|8.842039|0.212172|17.541354|6.930200|9.916750|7.971570|4.322807|0.120949|3.374649|3.891546|3.168029|2.798734|2.867707|3.364827|4.056875|39.699069|19.039747|2.533738|2.279209|1.968151|1.927626|15.830934|0.068838|0.074324|0.087841|0.070105|0.081005|0.301149|0.500000|
|3.381955|3.322215|5.103982|3.258494|4.772374|6.151112|4.817908|45.216834|8.813912|0.173582|17.605572|6.961002|11.894101|6.782239|3.886968|0.113968|3.237287|3.282610|2.719584|2.382910|2.395039|2.745467|3.291444|32.145480|16.165203|2.628919|2.296381|1.998929|2.002486|16.922266|0.082399|0.087795|0.112204|0.078069|0.093614|0.299419|0.300401|0.500000|
|2.499357|2.783135|4.335840|2.934198|4.491209|5.714122|4.051056|33.974043|7.504565|0.240418|5.442263|9.388006|10.863437|26.079775|8.980619|0.182854|6.289586|7.425104|5.871269|4.438895|4.031728|4.424816|5.839225|40.880826|24.175724|2.414468|2.256751|1.930637|1.838481|14.601234|0.063226|0.064262|0.074570|0.069370|0.082722|0.125159|0.161399|0.126530|0.500000|
|2.195330|2.452016|3.527870|2.355342|3.367529|3.938594|2.998833|25.422589|4.060717|0.114854|3.196770|5.301686|8.552030|9.514300|8.730798|0.174216|17.566318|6.545374|6.629869|4.535257|3.641495|3.608663|4.444383|29.242075|22.296380|2.037457|1.936960|1.701576|1.628099|12.678599|0.057922|0.055533|0.064068|0.062837|0.075891|0.078090|0.088734|0.083625|0.178391|0.500000|
|2.393817|2.609846|3.652448|2.360463|3.304875|3.906482|3.106696|28.643284|4.396228|0.113703|3.467539|6.362996|12.022318|9.564373|8.920117|0.222059|17.602698|5.475479|4.746085|3.535155|3.086726|3.245568|4.109881|30.385382|19.398856|2.031382|1.890790|1.671175|1.626858|12.897604|0.063653|0.059603|0.071398|0.065585|0.082154|0.082557|0.093570|0.095021|0.154071|0.302125|0.500000|
|1.969995|2.126456|2.999617|2.005001|2.839595|3.273923|2.505883|21.474380|3.412990|0.092089|2.880930|4.554698|8.160228|7.609989|8.779029|0.211753|17.556902|6.787349|6.379014|4.502445|3.742418|3.801052|4.751330|31.639820|22.789692|1.761053|1.669785|1.492052|1.444829|11.239691|0.052611|0.050098|0.058046|0.054556|0.065159|0.069859|0.081237|0.078295|0.133549|0.299952|0.301025|0.500000|
|1.822358|2.002485|2.928520|2.032698|2.969946|3.392662|2.462365|19.567790|3.270906|0.095776|2.788916|3.956061|6.283913|7.323535|6.939807|0.144871|7.373771|8.928820|17.762149|9.015108|5.698469|4.976497|5.686134|31.419834|31.734073|1.789952|1.734587|1.538526|1.461854|11.175992|0.047978|0.047222|0.052874|0.052100|0.059896|0.069329|0.081513|0.072084|0.154892|0.240787|0.145357|0.202820|0.500000|
|1.521726|1.648076|2.418409|1.726043|2.541009|2.818114|1.994322|15.154060|2.511041|0.074069|2.286901|2.825254|4.565207|4.803831|4.064835|0.097464|3.867754|5.604136|8.901435|17.753631|8.930127|5.649644|4.972928|27.440878|53.642780|1.551960|1.527487|1.373333|1.300904|9.780254|0.040131|0.040161|0.043856|0.043444|0.048173|0.058439|0.068384|0.059223|0.104712|0.114270|0.088123|0.111067|0.217261|0.500000|
|1.557850|1.627842|2.410264|1.711468|2.547067|2.878692|2.024970|15.699205|2.769800|0.078183|2.794744|3.107130|5.098027|5.024414|4.067925|0.111624|3.215176|5.606955|4.977119|5.649336|8.913205|17.773639|8.927428|54.994142|53.799724|1.520586|1.463364|1.319587|1.272157|9.748961|0.040684|0.041546|0.046001|0.042122|0.046737|0.069844|0.090086|0.073519|0.104328|0.084125|0.078340|0.088843|0.107998|0.124217|0.500000|
|3.205298|3.953631|6.529614|6.862528|8.839288|6.253097|4.133923|21.566748|2.741873|0.084002|2.514800|2.326908|3.765880|3.041722|1.936309|0.050411|1.913587|1.820387|1.788161|1.666350|1.586242|1.605428|1.714620|13.527935|11.600422|8.952481|17.764119|8.576561|5.733374|37.738376|0.079435|0.092092|0.080633|0.120695|0.097940|0.076391|0.064717|0.063610|0.066333|0.056522|0.054121|0.048124|0.051080|0.045113|0.042433|0.500000|
|2.710670|3.072573|4.477470|4.075985|4.992209|3.992349|2.815621|16.076122|2.041703|0.060180|1.935219|1.796253|2.995974|2.344962|1.539523|0.040744|1.533241|1.457827|1.436084|1.355410|1.301188|1.315019|1.389037|11.055950|9.682878|5.718741|8.596529|17.752666|8.916883|37.729403|0.070374|0.080490|0.067210|0.097229|0.076204|0.058173|0.050287|0.050517|0.050091|0.044703|0.043533|0.039312|0.040910|0.036934|0.035112|0.201001|0.500000|
|3.157024|3.323542|4.508367|3.850853|4.435814|3.685740|2.733936|15.979749|1.968177|0.056226|1.902980|1.734072|2.954035|2.213245|1.459044|0.039222|1.450973|1.365119|1.325738|1.245037|1.203655|1.230630|1.308715|10.622794|8.932386|5.409522|5.689662|8.763610|17.788325|55.474439|0.083642|0.098971|0.075908|0.107159|0.079599|0.057428|0.048790|0.050847|0.046388|0.041629|0.041747|0.037319|0.037583|0.033683|0.033037|0.122478|0.203544|0.500000|
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