Version2.4
2021-05-29T16:42:00Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
16-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(o1)CN(CCc2ccccc2)C(=O)C[NH+](CCC(C)C)Cc3ccc(cc3)Br C35844989
RHF
6-31G(d)
(6D,7F)
Cc1ccc(o1)CN(CCc2ccccc2)C(=O)C[NH+](CCC(C)C)Cc3ccc(cc3)Br
C01[X(C28H36Br1N2O2)]
201
C1
582
CC(CC[NH+](CC(=O)N(Cc1ccc(o1)C)CCc1ccccc1)Cc1ccc(cc1)Br)C
CC(CC[NH+](CC(=O)N(Cc1ccc(o1)C)CCc1ccccc1)Cc1ccc(cc1)Br)C
CC(C)CC[NH+](CC(=O)N(CCc1ccccc1)Cc2oc(C)cc2)Cc3ccc(Br)cc3
InChIKey=DVJADNQUTVVLCQ-UHFFFAOYSA-O
InChI=1S/C28H35BrN2O2/c1-22(2)15-17-30(19-25-10-12-26(29)13-11-25)21-28(32)31(20-27-14-9-23(3)33-27)18-16-24-7-5-4-6-8-24/h4-14,22H,15-21H2,1-3H3/p+1
InChI=1/C28H35BrN2O2/c1-22(2)15-17-30(19-25-10-12-26(29)13-11-25)21-28(32)31(20-27-14-9-23(3)33-27)18-16-24-7-5-4-6-8-24/h4-14,22H,15-21H2,1-3H3/p+1/fC28H36BrN2O2/h30H/q+1
Cc1ccc(o1)CN(CCc2ccccc2)C(=O)C[NH+](CCC(C)C)Cc3ccc(cc3)Br
C01[X(C28H36Br1N2O2)]
201
C01
582
CC(CC[NH+](CC(=O)N(Cc1ccc(o1)C)CCc1ccccc1)Cc1ccc(cc1)Br)C
CC(CC[NH](C[C]1[CH][CH][C]([CH][CH]1)Br)C[C]([N](CC1=[CH][CH]=C(O1)C)CC[C]1[CH][CH][CH][CH][CH]1)=O)C
CC(C)CC[NH](C[C]1[CH][CH][C](Br)[CH][CH]1)CC(=O)N(CC[C]2[CH][CH][CH][CH][CH]2)Cc3oc(C)cc3
InChIKey=WUTLFNVBEDKONM-UHFFFAOYSA-N
InChI=1S/C28H36BrN2O2/c1-22(2)15-17-30(19-25-10-12-26(29)13-11-25)21-28(32)31(20-27-14-9-23(3)33-27)18-16-24-7-5-4-6-8-24/h4-14,22,30H,15-21H2,1-3H3
InChI=1/C28H36BrN2O2/c1-22(2)15-17-30(19-25-10-12-26(29)13-11-25)21-28(32)31(20-27-14-9-23(3)33-27)18-16-24-7-5-4-6-8-24/h4-14,22,30H,15-21H2,1-3H3
3824.8147762581
-3909.5993594
1-A
23611.0046
134
448
582
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.67331
1.5193 6.4267 6.2398
9.0855
|XX|YY|ZZ|XY|XZ|YZ|
-180.4449 -151.1690 -184.5237 6.4877 5.2756 2.9859
|XX|YY|ZZ|XY|XZ|YZ|
-8.3990 20.8769 -12.4778 6.4877 5.2756 2.9859
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
102.3724 72.5642 -40.3727 42.0155 -100.3773 -38.2849 48.7385 -5.5483 11.6825 -18.1760
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-15903.8771 -9145.7402 -2915.8575 192.1117 29.9727 -513.8701 113.9295 -206.1030 115.0784 -4073.4655 -2864.0040 -2256.4083 106.2615 -76.2284 -65.4120
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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|
8.9233 9.6791 17.4623 19.2782 23.4612 23.7836 28.6846 36.1674 38.7686 45.0260 59.3006 67.2147 74.5928 93.9212 106.0901 116.7625 137.5182 147.1510 158.3736 160.3847 174.6490 205.7651 230.8394 240.4438 244.7780 255.8254 264.6545 278.0122 296.0170 314.5966 339.3612 343.7860 355.5492 377.4282 394.0248 403.3763 417.8119 423.0429 455.4100 457.6314 460.6725 463.7181 481.8346 508.8619 526.6984 554.1617 572.3458 585.6892 642.2620 655.6021 681.0502 682.0321 690.5074 695.1872 699.5771 707.1065 735.6833 780.2297 799.4791 820.3257 830.9653 836.8761 842.6033 874.0332 882.7613 897.1426 909.8664 913.5290 939.5601 953.7637 958.3367 970.0312 988.2461 1007.8129 1013.9948 1014.7821 1022.8423 1036.4472 1044.8211 1048.7875 1058.8907 1068.1337 1085.0825 1090.3415 1100.4822 1102.0849 1104.7208 1107.4766 1110.0894 1116.1402 1117.8300 1124.9865 1131.0161 1132.4614 1133.5161 1140.3008 1157.4899 1169.7230 1175.9817 1182.6175 1184.7570 1202.7087 1228.0451 1248.7951 1272.5587 1275.6177 1296.6603 1302.8364 1305.2024 1311.6886 1318.4961 1321.6765 1325.0053 1337.8362 1348.5499 1352.7461 1362.9686 1374.8387 1384.2893 1402.4725 1415.1948 1445.1368 1447.8751 1453.6186 1458.5528 1464.8988 1488.2818 1499.4467 1502.8105 1517.7753 1521.6187 1532.4268 1535.7376 1550.7123 1562.6576 1564.7729 1566.0345 1572.5625 1574.0455 1581.7926 1613.2066 1616.5681 1621.8804 1627.9072 1629.8322 1631.8867 1632.8142 1638.1961 1641.6146 1645.8310 1647.2386 1649.0665 1653.3049 1654.3511 1658.5329 1671.8127 1671.9528 1674.7684 1761.9754 1765.6352 1786.0885 1801.6059 1811.8001 1826.2351 1890.8028 3185.0700 3202.2082 3204.7324 3211.2287 3211.9623 3217.4421 3248.2295 3254.6760 3256.7934 3259.6236 3267.6216 3271.8273 3276.7907 3280.3592 3283.6119 3285.6434 3287.3882 3293.1912 3301.1261 3310.3888 3345.2953 3346.8521 3348.1912 3349.9094 3352.1263 3354.5151 3358.4640 3365.5315 3368.8493 3379.6054 3393.2383 3413.4250 3413.9102 3424.3352 3448.7169 3626.5114
7.7605 7.3544 4.8848 4.4724 3.8636 4.3554 2.6188 3.9739 4.7358 4.2483 4.0890 3.3732 5.5663 5.0233 6.1320 2.5846 2.9463 1.6886 4.3935 2.2986 4.3408 3.7897 2.9120 2.2968 1.2765 3.0591 2.4299 1.4633 3.2521 4.4323 3.6342 3.4130 2.5718 2.9126 2.6626 2.8732 3.1292 2.6924 2.9058 2.9119 2.3796 2.6134 3.6413 3.3191 2.7456 3.2750 3.4171 3.1735 3.3107 4.1855 6.3284 4.0892 4.0766 6.8213 3.8042 4.7817 3.9052 2.0214 3.3782 3.4374 1.3489 1.3757 1.6320 3.9399 3.0708 2.8029 1.7359 1.8742 1.6350 1.2521 1.2478 1.4057 2.3974 2.5392 2.1095 1.3221 1.8037 1.5955 2.1232 1.5196 2.5713 3.2379 2.1488 6.2418 1.7070 1.3658 1.5531 1.7709 3.8122 1.3761 2.6174 2.9173 2.2633 1.8473 1.4871 2.2047 2.5397 2.4371 1.5140 3.0986 1.8693 1.9972 2.0235 2.0210 1.6317 1.9007 2.0496 1.1898 1.8447 1.1520 2.3698 2.4480 2.7595 1.7530 1.7281 1.3930 1.6768 2.2137 1.5709 1.5796 1.2439 1.2747 1.3165 1.2978 1.2223 1.2365 1.2688 1.3236 1.3505 1.4236 1.4095 2.0654 1.3509 1.4498 1.3777 1.3545 1.7776 1.3660 1.5160 1.2359 1.3316 1.0429 2.1089 1.1006 1.0750 1.1028 1.1035 1.0878 1.0986 1.1006 1.1169 1.0837 1.1039 1.1696 1.0477 2.1921 2.2552 1.7329 7.4294 6.1518 5.2066 5.2585 5.2810 6.2608 8.7055 1.0851 1.0379 1.0461 1.0637 1.0526 1.0375 1.1048 1.1023 1.0626 1.1004 1.0953 1.0768 1.1030 1.1022 1.0688 1.0640 1.1009 1.0686 1.0940 1.1027 1.1059 1.0928 1.0968 1.0955 1.0932 1.1052 1.1055 1.0921 1.0908 1.0951 1.0988 1.0950 1.0955 1.0973 1.1010 1.0771
0.0004 0.0004 0.0009 0.0010 0.0013 0.0015 0.0013 0.0031 0.0042 0.0051 0.0085 0.0090 0.0182 0.0261 0.0407 0.0208 0.0328 0.0215 0.0649 0.0348 0.0780 0.0945 0.0914 0.0782 0.0451 0.1180 0.1003 0.0666 0.1679 0.2585 0.2466 0.2377 0.1916 0.2445 0.2436 0.2754 0.3218 0.2839 0.3551 0.3593 0.2975 0.3311 0.4981 0.5064 0.4488 0.5926 0.6595 0.6414 0.8046 1.0599 1.7294 1.1207 1.1452 1.9423 1.0969 1.4086 1.2453 0.7250 1.2722 1.3629 0.5488 0.5677 0.6827 1.7734 1.4099 1.3292 0.8467 0.9216 0.8504 0.6711 0.6752 0.7793 1.3795 1.5195 1.2779 0.8022 1.1118 1.0098 1.3656 0.9848 1.6987 2.1765 1.4906 4.3720 1.2180 0.9774 1.1167 1.2797 2.7679 1.0101 1.9270 2.1754 1.7058 1.3959 1.1258 1.6890 2.0048 1.9646 1.2336 2.5533 1.5459 1.7022 1.7980 1.8569 1.5568 1.8223 2.0304 1.1899 1.8515 1.1678 2.4273 2.5195 2.8544 1.8485 1.8516 1.5018 1.8353 2.4653 1.7736 1.8306 1.4678 1.5685 1.6260 1.6158 1.5320 1.5633 1.6559 1.7534 1.7971 1.9322 1.9227 2.8576 1.8772 2.0542 1.9822 1.9540 2.5685 1.9903 2.2131 1.8219 2.0417 1.6058 3.2685 1.7184 1.6825 1.7303 1.7333 1.7200 1.7444 1.7565 1.7856 1.7364 1.7777 1.8860 1.6980 3.6098 3.7144 2.8638 13.5895 11.2994 9.7862 10.0562 10.2139 12.3025 18.3374 6.4858 6.2703 6.3300 6.4628 6.3980 6.3280 6.8681 6.8794 6.6405 6.8887 6.8904 6.7913 6.9781 6.9882 6.7896 6.7676 7.0099 6.8282 7.0241 7.1195 7.2920 7.2122 7.2446 7.2430 7.2374 7.3276 7.3464 7.2879 7.2941 7.3697 7.4544 7.5167 7.5225 7.5811 7.7156 8.3459
0.3311 0.2615 0.0623 0.3162 0.0199 0.3797 0.0405 0.1105 0.0877 0.7804 0.7737 0.0667 0.0307 3.4707 2.0473 0.5197 1.5179 0.7585 3.1823 1.8248 1.0312 12.9532 2.0694 3.2405 1.7679 0.4892 0.9987 0.4017 0.3435 4.8089 1.7333 2.2255 6.5082 4.5993 1.7215 0.9659 1.1333 2.1528 0.1214 1.7394 0.8163 5.9083 31.3256 3.8406 3.5306 10.7051 12.1954 32.3228 11.8758 2.4568 0.0173 6.6373 3.4006 0.4846 5.4950 4.4902 8.4693 26.8037 0.5209 3.9682 13.2428 6.9679 37.5118 19.0152 10.8743 7.1880 58.5363 9.8362 27.2638 0.4887 0.0040 0.9641 27.0091 59.4890 21.1736 3.8322 21.9636 1.8484 8.4458 1.2761 26.6469 3.6598 6.5723 1.0451 13.2996 0.0013 6.7104 44.2120 21.3802 0.1712 13.4101 9.1987 1.8724 14.8691 4.3703 4.2566 3.1177 31.6088 1.9381 44.0727 3.1730 4.3706 8.0863 8.6172 32.4226 11.7235 6.4486 0.3686 1.2362 1.2747 1.0081 29.2920 6.2784 10.4904 22.5703 6.7572 58.8413 7.1302 81.3570 8.8254 3.5362 31.1350 14.9487 19.9586 3.5337 6.8856 1.5450 23.5323 19.2769 79.0531 10.6105 1.6276 33.8791 82.9798 74.9274 9.1512 14.7582 0.3921 72.9129 2.6128 184.5871 7.9706 8.7864 17.3340 13.1418 2.2394 9.6911 3.7976 11.4997 9.4857 10.7066 6.4440 7.1573 12.7564 13.2530 17.4372 40.7218 95.7175 42.2527 0.4266 3.4610 40.8972 3.1728 8.4657 427.7663 18.6241 36.1139 12.4879 27.3669 17.7593 17.1885 12.4840 13.7842 21.1756 30.0792 35.1367 35.3943 14.5106 4.7549 5.7618 14.5449 65.6902 9.7815 14.3536 11.6697 1.6246 6.1061 12.1658 12.9931 12.4136 9.0906 2.3312 9.4418 3.3614 33.5475 20.5599 0.3757 0.2882 6.3792 0.9858 79.5968
1.7638 0.8350 2.1344 1.0345 6.7345 3.1562 0.3166 1.4232 2.6277 4.4548 2.5972 0.2264 1.1551 2.9734 2.2612 0.4707 0.4429 0.0938 1.7364 1.2651 0.5167 0.4478 1.0107 2.0091 0.4186 1.0661 0.1484 0.5304 4.3667 1.0281 3.1712 2.8230 0.6532 0.4287 0.9022 0.3959 0.4199 0.7440 0.0438 0.2324 1.4550 0.6535 1.4417 2.3305 0.6170 1.5008 1.4709 0.5904 1.4425 4.6198 4.8767 1.1562 2.2567 4.8887 2.5116 2.5760 3.8697 0.5154 2.0043 4.0127 0.4876 1.5768 5.5354 1.1381 23.8987 2.6678 10.0718 7.9619 3.7794 1.8554 2.5940 5.1154 9.1117 4.4453 7.8526 2.3085 8.8646 0.9378 13.7251 4.2349 1.7705 0.7387 5.1645 25.8006 2.7216 0.0762 1.9596 2.9415 1.1016 0.2206 5.7114 14.2774 10.1895 10.4604 7.3039 2.6946 4.6957 6.8686 0.2023 15.3380 0.2485 1.1649 5.6774 10.5970 2.8052 5.0990 2.9091 3.8572 5.1673 8.7082 8.2749 16.8040 12.3638 8.0854 3.1191 0.9761 4.4740 2.7672 11.3267 13.7832 6.0567 7.2225 5.3115 2.0987 7.4585 2.6166 0.2078 10.9693 2.9034 8.2315 19.3731 8.3589 13.6445 4.5072 6.1172 2.4566 0.7332 7.3061 3.7535 2.0256 4.0052 17.5599 0.4586 2.9935 12.8218 12.0068 23.2642 32.4813 9.4209 4.1007 7.6209 14.3607 7.3232 4.3102 3.9162 0.3927 0.9429 12.2224 94.1300 3.4538 8.6544 77.5154 36.6009 9.1498 8.9036 82.2215 3.2235 59.5719 61.0635 167.4045 130.1811 19.7223 52.7433 66.8892 40.3364 56.1040 28.1396 71.9834 13.9465 29.5742 32.6807 197.9813 164.5179 39.4204 67.1828 44.5187 57.8001 19.4047 29.3427 90.0373 37.9550 11.9725 51.5478 96.6462 52.1057 264.4932 25.4177 111.8785 53.8989 96.2731 13.8930
0.7417 0.7065 0.7469 0.7445 0.7499 0.7451 0.7492 0.7344 0.7346 0.7455 0.7466 0.6401 0.5745 0.7494 0.6635 0.7335 0.7093 0.2147 0.1480 0.5286 0.5498 0.3038 0.6964 0.2213 0.2254 0.6092 0.7420 0.3496 0.7176 0.3662 0.5069 0.6999 0.4176 0.4631 0.3620 0.6024 0.6562 0.2294 0.6677 0.2594 0.1136 0.7299 0.7055 0.4097 0.6349 0.5094 0.1423 0.4012 0.6351 0.2594 0.7434 0.7276 0.2595 0.7450 0.6808 0.1567 0.5672 0.5847 0.3036 0.3779 0.2702 0.2976 0.1501 0.1841 0.0836 0.6968 0.1984 0.1686 0.1308 0.7433 0.7499 0.7318 0.1229 0.2839 0.7287 0.7492 0.6279 0.4296 0.6138 0.7005 0.3627 0.6785 0.2269 0.1167 0.0552 0.2269 0.2605 0.6307 0.7356 0.6989 0.6286 0.2778 0.0900 0.0978 0.1369 0.4604 0.6231 0.7012 0.6191 0.1278 0.5532 0.3567 0.5983 0.5182 0.4943 0.6784 0.3789 0.7266 0.4004 0.1356 0.1126 0.5393 0.1068 0.6746 0.7413 0.6324 0.6431 0.6821 0.6362 0.7102 0.7138 0.5923 0.2584 0.5381 0.5827 0.4340 0.5021 0.7487 0.7040 0.7467 0.7039 0.5905 0.6555 0.4893 0.6496 0.6864 0.6340 0.6884 0.7272 0.7187 0.6440 0.7294 0.7477 0.5525 0.7494 0.5795 0.6033 0.7384 0.7485 0.5877 0.6779 0.7369 0.7431 0.6027 0.6952 0.7360 0.3507 0.4192 0.2243 0.7460 0.7481 0.4859 0.5925 0.5792 0.3265 0.4887 0.1996 0.0364 0.0724 0.0090 0.0197 0.7473 0.5867 0.0618 0.6978 0.7308 0.2340 0.7173 0.7135 0.2046 0.0514 0.5325 0.0244 0.7298 0.7182 0.4910 0.6102 0.3803 0.6128 0.2854 0.5388 0.7226 0.4133 0.5610 0.7499 0.1171 0.7035 0.1650 0.5491 0.2143 0.0923
0.8517 0.8280 0.8551 0.8535 0.8571 0.8539 0.8566 0.8469 0.8470 0.8542 0.8549 0.7806 0.7298 0.8567 0.7977 0.8462 0.8300 0.3535 0.2578 0.6916 0.7095 0.4660 0.8210 0.3624 0.3679 0.7572 0.8519 0.5181 0.8356 0.5360 0.6727 0.8235 0.5891 0.6330 0.5316 0.7518 0.7924 0.3732 0.8008 0.4119 0.2040 0.8438 0.8273 0.5812 0.7767 0.6750 0.2491 0.5727 0.7768 0.4119 0.8528 0.8423 0.4120 0.8538 0.8101 0.2709 0.7238 0.7380 0.4658 0.5485 0.4254 0.4587 0.2611 0.3109 0.1543 0.8213 0.3311 0.2885 0.2314 0.8528 0.8571 0.8452 0.2189 0.4422 0.8430 0.8566 0.7714 0.6010 0.7607 0.8239 0.5323 0.8084 0.3699 0.2090 0.1045 0.3698 0.4133 0.7736 0.8477 0.8228 0.7720 0.4349 0.1651 0.1782 0.2409 0.6305 0.7678 0.8244 0.7648 0.2266 0.7123 0.5258 0.7487 0.6827 0.6616 0.8084 0.5495 0.8417 0.5719 0.2388 0.2024 0.7007 0.1930 0.8057 0.8515 0.7748 0.7828 0.8110 0.7777 0.8306 0.8330 0.7440 0.4107 0.6997 0.7363 0.6053 0.6686 0.8563 0.8263 0.8550 0.8263 0.7425 0.7919 0.6571 0.7876 0.8141 0.7760 0.8155 0.8421 0.8363 0.7835 0.8436 0.8556 0.7118 0.8568 0.7338 0.7526 0.8495 0.8562 0.7403 0.8080 0.8485 0.8526 0.7521 0.8202 0.8479 0.5193 0.5908 0.3664 0.8545 0.8559 0.6540 0.7441 0.7336 0.4923 0.6566 0.3327 0.0703 0.1350 0.0178 0.0387 0.8554 0.7395 0.1165 0.8220 0.8444 0.3793 0.8354 0.8328 0.3397 0.0977 0.6949 0.0477 0.8438 0.8360 0.6586 0.7579 0.5510 0.7599 0.4441 0.7003 0.8389 0.5849 0.7188 0.8570 0.2097 0.8259 0.2832 0.7089 0.3529 0.1690
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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69
6 6 6 6 6 8 6 7 6 6 6 6 6 6 6 6 6 8 6 7 1 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 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
18150.5480 30115.9869 39635.1492
0.99945 0.02277 0.02424 -0.02250 0.99968 -0.01132 -0.02449 0.01077 0.99964
1
0.00477 0.00288 0.00219
0.09943 0.05993 0.04553
12.84 13.93 25.12 27.74 33.76 34.22 41.27 52.04 55.78 64.78 85.32 96.71 107.32 135.13 152.64 168.00 197.86 211.72 227.86 230.76 251.28 296.05 332.13 345.94 352.18 368.08 380.78 400.00 425.90 452.63 488.27 494.63 511.56 543.04 566.91 580.37 601.14 608.66 655.23 658.43 662.81 667.19 693.25 732.14 757.80 797.32 823.48 842.68 924.07 943.27 979.88 981.29 993.49 1000.22 1006.54 1017.37 1058.48 1122.58 1150.27 1180.27 1195.57 1204.08 1212.32 1257.54 1270.10 1290.79 1309.09 1314.36 1351.82 1372.25 1378.83 1395.66 1421.87 1450.02 1458.91 1460.05 1471.64 1491.22 1503.26 1508.97 1523.51 1536.81 1561.19 1568.76 1583.35 1585.65 1589.45 1593.41 1597.17 1605.88 1608.31 1618.60 1627.28 1629.36 1630.88 1640.64 1665.37 1682.97 1691.98 1701.52 1704.60 1730.43 1766.88 1796.74 1830.93 1835.33 1865.60 1874.49 1877.90 1887.23 1897.02 1901.60 1906.39 1924.85 1940.26 1946.30 1961.01 1978.09 1991.68 2017.85 2036.15 2079.23 2083.17 2091.43 2098.53 2107.66 2141.31 2157.37 2162.21 2183.74 2189.27 2204.82 2209.58 2231.13 2248.32 2251.36 2253.17 2262.57 2264.70 2275.85 2321.04 2325.88 2333.52 2342.20 2344.97 2347.92 2349.26 2357.00 2361.92 2367.98 2370.01 2372.64 2378.74 2380.24 2386.26 2405.37 2405.57 2409.62 2535.09 2540.36 2569.78 2592.11 2606.78 2627.54 2720.44 4582.61 4607.26 4610.90 4620.24 4621.30 4629.18 4673.48 4682.75 4685.80 4689.87 4701.38 4707.43 4714.57 4719.71 4724.39 4727.31 4729.82 4738.17 4749.58 4762.91 4813.13 4815.37 4817.30 4819.77 4822.96 4826.40 4832.08 4842.25 4847.02 4862.50 4882.11 4911.16 4911.86 4926.85 4961.93 5217.74
0.637940
0.669588
0.670532
0.565535
-3908.961420
-3908.929772
-3908.928828
-3909.033824
3.521583D-04
MUNgauss
RevisionA2.1
retrievium
29-May-2021
DUDE Cc1ccc(o1)CN(CCc2ccccc2)C(=O)C[NH+](CCC(C)C)Cc3ccc(cc3)Br C35844989
RHF
6-31G(d)
(6D,10F)
C1
511.196015
|X|Y|Z|
89.017310 115.000210 49.624130
79.791262
25
|36.858105|
|12.792414|36.858105|
|7.320278|14.199298|36.858105|
|5.139399|8.557481|13.216951|36.858105|
|5.333102|8.724063|8.574776|14.211990|36.858105|
|7.874957|14.091776|8.647146|8.646522|14.139456|73.516695|
|3.938866|5.322039|5.140351|7.326491|12.745011|13.977970|36.858105|
|3.639065|4.533538|4.154946|5.195055|7.667704|11.508080|13.013483|53.358707|
|3.512739|4.043115|3.514971|4.020107|5.567435|10.003610|7.575548|17.589761|36.858105|
|2.783018|3.122693|2.832708|3.237636|4.143844|7.128495|5.656400|10.378708|12.436778|36.858105|
|2.574445|2.755666|2.465361|2.697653|3.323035|6.039875|4.082266|6.765814|7.571687|12.583492|36.858105|
|2.521307|2.658356|2.374404|2.560327|3.103505|5.717470|3.684753|5.552885|5.640632|7.542381|13.710938|36.858105|
|2.278771|2.332932|2.087426|2.198685|2.587523|4.841570|2.933896|4.356624|4.162687|5.009045|7.896095|13.747795|36.858105|
|2.123318|2.148468|1.926600|2.013324|2.342953|4.398524|2.621208|3.997845|3.773278|4.425729|6.826043|7.936079|13.755472|36.858105|
|2.153921|2.197681|1.973039|2.076636|2.431511|4.537745|2.751389|4.383036|4.215101|5.013504|7.896949|6.890422|7.953987|13.746645|36.858105|
|2.355166|2.463154|2.209920|2.372992|2.844247|5.234427|3.341046|5.606237|5.770478|7.553447|13.700232|7.967350|6.888814|7.934859|13.756642|36.858105|
|3.255018|3.948158|3.759472|4.594654|5.900657|9.036190|7.716863|19.491738|7.916083|5.839352|4.152226|3.375057|2.770782|2.641048|2.965174|3.744157|36.858105|
|2.918802|3.351322|3.144401|3.617398|4.402571|7.320223|5.296561|11.517751|6.973030|5.601881|4.221775|3.316523|2.780613|2.738987|3.184774|4.073819|15.738285|73.516695|
|3.100906|3.856465|3.980594|5.085229|5.752699|8.162731|6.599180|10.521743|4.984776|4.103243|3.149487|2.706101|2.290181|2.184176|2.396401|2.885544|12.419996|14.457196|36.858105|
|2.616068|3.078536|3.160248|3.736988|4.005399|6.180349|4.389867|7.054900|3.942097|3.457813|2.784188|2.385446|2.069520|2.019830|2.243650|2.663075|7.824975|13.280115|12.801669|53.358707|
|2.651033|3.048952|3.029228|3.463272|3.812099|6.159554|4.151327|7.105251|4.168021|3.597804|2.933324|2.471243|2.153787|2.130129|2.403744|2.870572|8.187406|16.939718|9.566656|25.593217|0.500000|
|2.221288|2.568124|2.634258|3.106267|3.327000|5.149527|3.824052|6.029769|3.557764|3.384699|2.733058|2.337091|2.031872|1.988989|2.214931|2.627876|6.049282|10.885055|7.670793|17.161826|0.259982|36.858105|
|1.978216|2.216705|2.238004|2.536538|2.706206|4.371752|3.027372|4.809739|3.068618|2.987767|2.524757|2.156724|1.915364|1.915158|2.157857|2.521343|4.580608|9.193966|5.040004|10.300879|0.209692|12.487326|36.858105|
|1.732072|1.923353|1.947388|2.196500|2.325624|3.767319|2.616695|4.027110|2.652796|2.699504|2.330256|2.018209|1.809891|1.812811|2.027855|2.334097|3.572493|6.929857|3.804271|6.650325|0.131614|7.443369|12.364927|36.858105|
|1.577646|1.719872|1.728933|1.906580|2.007681|3.325636|2.209241|3.384930|2.303256|2.341077|2.091733|1.827350|1.670164|1.697238|1.901981|2.143806|2.930784|5.785324|3.039875|5.166641|0.107205|4.900443|7.595821|12.438406|36.858105|
|1.713105|1.903052|1.910215|2.169615|2.338879|3.782598|2.714919|4.203806|2.830067|3.025071|2.597606|2.230592|1.985741|1.984337|2.228504|2.591863|3.608063|6.961935|3.619475|5.755299|0.114824|6.162071|7.447407|12.428676|7.562222|36.858105|
|2.512431|2.924015|3.098559|3.544524|3.540100|5.555406|3.586846|5.307776|3.114983|2.747497|2.305016|2.032489|1.798470|1.759166|1.925833|2.221397|5.100300|8.660055|7.633230|17.188003|0.254763|7.584541|5.917360|4.187678|3.466505|3.468989|36.858105|
|2.805495|3.216286|3.379916|3.659219|3.598063|5.905752|3.414909|5.029510|3.034607|2.591966|2.222925|1.976714|1.765786|1.733830|1.891749|2.157855|4.636645|7.973187|6.159798|10.345511|0.202400|4.969582|4.342806|3.266599|2.881799|2.811058|12.636284|36.858105|
|2.680164|2.940339|2.962107|3.088867|3.133527|5.398879|3.006060|4.582900|2.914401|2.498224|2.193500|1.939801|1.754015|1.748791|1.926884|2.181145|4.182026|7.785419|4.842490|8.162897|0.187378|4.307180|4.165322|3.141380|2.897729|2.697674|7.580145|13.687063|36.858105|
|2.804032|2.964322|2.942032|2.922602|2.933578|5.258478|2.725127|4.074784|2.679556|2.284089|2.053196|1.841381|1.685366|1.685452|1.842512|2.051589|3.513190|6.473119|3.847276|5.840347|0.131423|3.307028|3.222636|2.572102|2.430716|2.273649|5.027938|7.902245|13.789826|36.858105|
|3.118235|3.282664|3.325616|3.177381|3.072430|5.557133|2.733309|3.926218|2.564945|2.170754|1.954734|1.782066|1.631928|1.614716|1.739010|1.923784|3.255103|5.721862|3.621894|5.130656|0.109519|2.939868|2.767793|2.272413|2.126797|2.045336|4.451295|6.871976|7.974783|13.742367|36.858105|
|3.316497|3.672337|3.943791|3.795710|3.493394|6.095765|3.018515|4.180106|2.637416|2.225109|1.970756|1.806643|1.638307|1.600077|1.709824|1.903556|3.441221|5.772859|4.063487|5.536004|0.111802|3.115284|2.809827|2.312808|2.116295|2.088260|5.019142|7.903295|6.874972|7.913956|13.783721|36.858105|
|3.116471|3.626380|3.989062|4.180827|3.847667|6.320097|3.417290|4.740605|2.864059|2.424436|2.096051|1.900987|1.702557|1.655448|1.778440|2.007978|4.069653|6.660034|5.305861|7.405161|0.140981|3.913465|3.376363|2.703810|2.406232|2.405103|7.563598|13.728766|7.953847|6.873802|7.974052|13.749095|36.858105|
|3.008901|2.958185|2.929479|2.674650|2.585641|4.849057|2.290013|3.242391|2.205471|1.891964|1.751224|1.624442|1.513296|1.504039|1.602381|1.735798|2.572824|4.552322|2.728333|3.765125|0.080367|2.287653|2.195358|1.870317|1.785150|1.715586|3.089193|4.088740|4.612217|6.709488|10.095317|6.713596|4.609775|2539.412838|
|17.564790|8.944117|5.798470|4.481885|4.833097|12.448896|3.773504|4.726409|3.498580|2.819328|2.667309|2.679590|2.438680|2.243791|2.235876|2.417236|3.028041|4.865536|2.818975|3.252731|0.067352|2.074840|1.858817|1.647288|1.504216|1.648272|2.264429|2.469695|2.375419|2.458152|2.668741|2.800945|2.680487|88.320866|0.500000|
|17.560398|8.935805|5.796774|4.480003|4.828189|12.429934|3.754453|5.017053|3.631261|2.833382|2.643894|2.544226|2.314244|2.193492|2.255671|2.466814|3.379675|5.523757|3.156529|3.688985|0.077899|2.276897|2.051878|1.780510|1.631801|1.752150|2.595211|2.956051|2.903713|3.100219|3.425742|3.508613|3.231604|113.807601|0.301653|0.500000|
|17.607938|8.989536|6.841048|4.617961|4.427676|10.197113|3.354226|4.201657|2.946775|2.413679|2.247024|2.210896|2.024719|1.899304|1.921302|2.078154|2.838988|4.572799|2.791442|3.276053|0.067250|2.057060|1.844514|1.625058|1.489037|1.596568|2.370606|2.668135|2.545844|2.704488|3.085076|3.308793|3.028846|104.974410|0.300770|0.300627|0.500000|
|6.323496|8.831844|17.802444|8.441661|5.845098|10.463233|4.033994|4.613080|2.937887|2.444426|2.166525|2.101629|1.877503|1.745217|1.780809|1.968547|3.166323|4.844978|3.416088|3.857776|0.075316|2.394012|2.063503|1.811801|1.623350|1.764502|2.872587|3.166522|2.786023|2.816971|3.266013|3.927487|3.839467|100.851180|0.141347|0.141193|0.189739|0.500000|
|4.031849|5.835555|8.438647|17.775436|8.819907|10.457387|6.329764|6.243621|3.541186|2.989447|2.487836|2.362559|2.038812|1.872602|1.931780|2.200273|4.242630|5.992833|5.030159|5.119317|0.093734|3.194498|2.570533|2.247480|1.934518|2.211014|3.651895|3.632049|2.987840|2.778105|3.005477|3.651380|4.168081|85.434379|0.100331|0.100137|0.105023|0.193206|0.500000|
|3.755902|4.828735|4.524223|5.894662|8.973179|12.312086|17.613900|12.656145|7.590280|6.204261|4.526962|4.272181|3.297757|2.844875|2.914485|3.523365|5.808734|7.903791|4.877854|4.873418|0.095789|3.271048|2.684159|2.388299|2.043086|2.528480|2.993642|2.865119|2.587767|2.387848|2.396603|2.603535|2.871019|70.379782|0.104712|0.098067|0.088801|0.101286|0.144407|0.500000|
|3.362066|4.436563|4.642060|6.900521|9.023999|10.219986|17.599115|12.283655|5.710546|4.882786|3.584217|3.256238|2.639855|2.378256|2.495450|2.995966|6.989289|8.685031|7.084574|6.322058|0.115813|4.190604|3.191536|2.787144|2.306183|2.897232|3.798528|3.450532|2.954563|2.629082|2.632334|2.953853|3.442271|74.343301|0.088999|0.088773|0.082530|0.105536|0.191601|0.306091|0.500000|
|3.466090|3.829100|3.290154|3.615400|4.760027|9.021410|5.712098|12.469240|17.671129|8.831217|6.892371|5.018288|3.972214|3.819138|4.476566|6.168606|7.586814|14.091016|4.761765|5.432577|0.123181|3.532238|3.155801|2.682588|2.369454|2.815777|3.162845|3.153806|3.136853|2.904335|2.724452|2.727224|2.921283|79.755576|0.094676|0.103618|0.080986|0.077559|0.088596|0.150886|0.127333|0.500000|
|4.023221|4.588730|3.808567|4.229930|6.011162|11.883134|7.441799|12.522724|17.628635|8.792948|6.897013|5.956538|4.397224|3.826319|4.043335|5.154148|5.924792|9.190435|4.255993|4.604234|0.097758|3.035780|2.643355|2.319035|2.042342|2.449706|2.800984|2.793664|2.679786|2.528621|2.479009|2.560919|2.721140|74.203053|0.115133|0.113600|0.091265|0.087319|0.100473|0.231694|0.149079|0.303645|0.500000|
|2.707629|3.089347|2.861075|3.339977|4.246514|7.012556|6.068054|9.511624|8.842112|17.534293|8.891343|7.169865|4.732670|3.975065|4.206489|5.650457|5.204301|8.326333|3.946225|4.446184|0.091273|3.252066|2.815080|2.593905|2.230200|2.930008|2.637002|2.460049|2.326253|2.127400|2.049747|2.133546|2.336574|60.961872|0.076711|0.074757|0.065734|0.068632|0.086975|0.202859|0.150778|0.173619|0.210319|0.500000|
|2.524245|2.829950|2.625062|3.014347|3.734116|6.274847|5.013829|9.495198|8.893955|17.561291|8.884277|5.683734|4.219117|3.974035|4.712124|7.097110|6.226351|11.469811|4.336249|5.173903|0.110928|3.875189|3.452885|3.126155|2.671714|3.608664|2.931696|2.697982|2.610694|2.341622|2.186438|2.230497|2.462416|64.067895|0.069869|0.071931|0.061722|0.063673|0.078935|0.141871|0.128085|0.213356|0.173726|0.302998|0.500000|
|2.612429|2.796578|2.513065|2.736617|3.329816|6.049300|3.996407|5.669152|5.472197|6.988854|8.904015|17.689993|8.934836|5.649490|4.958969|5.652562|3.343302|5.630184|2.733973|3.219581|0.066974|2.313367|2.099129|1.967846|1.766959|2.169095|2.027079|1.965479|1.901837|1.804123|1.765167|1.811699|1.912196|54.688110|0.077812|0.071716|0.063607|0.061536|0.070225|0.135657|0.098067|0.127566|0.169136|0.216046|0.144355|0.500000|
|2.188670|2.222613|1.998390|2.087509|2.420854|4.534229|2.694352|3.866617|3.540183|4.088436|5.631025|8.923472|17.719145|8.914056|5.650833|4.960373|2.466038|4.343827|2.088208|2.569160|0.054116|1.852874|1.744454|1.658024|1.534905|1.809313|1.662499|1.636931|1.620029|1.565649|1.528876|1.540356|1.593207|48.667508|0.065767|0.061075|0.054460|0.050303|0.053962|0.084674|0.067941|0.093028|0.106115|0.112401|0.097258|0.216050|0.500000|
|1.958507|1.957695|1.764008|1.824762|2.089841|3.931802|2.294302|3.441147|3.130355|3.541397|4.928025|5.643831|8.911044|17.723101|8.907739|5.643638|2.308020|4.255750|1.949927|2.479619|0.053262|1.796007|1.744308|1.662119|1.572852|1.807507|1.608316|1.592424|1.612895|1.565946|1.504076|1.485066|1.526203|48.202058|0.057599|0.056191|0.049158|0.044809|0.047340|0.068627|0.058381|0.088576|0.088730|0.090490|0.090474|0.124237|0.214720|0.500000|
|2.001414|2.024727|1.828314|1.910219|2.204005|4.111633|2.453559|3.899205|3.597490|4.092171|5.630812|4.961141|5.651433|8.912290|17.718375|8.926272|2.720955|5.292931|2.236344|2.910351|0.064085|2.117533|2.104643|1.986913|1.894989|2.169053|1.852211|1.826466|1.883343|1.808721|1.694948|1.650261|1.708139|53.477027|0.057283|0.058646|0.050039|0.046214|0.049589|0.070897|0.062489|0.108793|0.095080|0.096878|0.111767|0.107627|0.124157|0.214697|0.500000|
|2.310323|2.430366|2.197832|2.370021|2.824362|5.141987|3.316268|5.776134|5.694807|7.011379|8.905567|5.654309|4.958213|5.647144|8.931469|17.691419|4.081599|8.385681|3.096040|3.984844|0.089504|2.904971|2.839973|2.602243|2.395996|2.892338|2.404787|2.323125|2.375312|2.209678|2.036713|1.998964|2.121807|61.816065|0.064732|0.067884|0.056862|0.054474|0.061324|0.093751|0.083516|0.181584|0.132772|0.143144|0.211841|0.124106|0.107616|0.124193|0.215891|0.500000|
|2.874822|3.599743|3.844501|5.141697|5.592545|7.531216|6.799561|9.321952|4.525924|3.962012|3.025575|2.648154|2.232701|2.103889|2.277067|2.722516|8.657536|10.840335|17.645736|12.369526|0.185800|7.461744|4.712184|3.789863|2.964914|3.696711|6.449087|4.995454|3.947735|3.237553|3.122155|3.553065|4.570205|82.698401|0.073670|0.079289|0.072688|0.092591|0.151715|0.141333|0.239679|0.114640|0.109789|0.111209|0.115992|0.075641|0.057020|0.052278|0.058745|0.079841|0.500000|
|3.551349|4.572263|4.857789|6.244053|6.666931|9.377954|6.440759|9.221676|4.580456|3.642402|2.898528|2.549215|2.182976|2.078015|2.252964|2.662029|8.868833|11.349493|17.657260|12.306412|0.210814|5.631247|4.139436|3.219707|2.679587|3.026740|7.519245|7.202412|5.299487|4.319386|4.255951|5.040614|6.851122|105.598324|0.086960|0.100201|0.088974|0.114085|0.166712|0.131071|0.181979|0.123208|0.114861|0.097678|0.102721|0.071961|0.055799|0.051902|0.058559|0.078222|0.301473|0.500000|
|2.258015|2.623071|2.658057|3.180418|3.520191|5.395267|4.297223|6.991022|4.084794|4.025038|3.129264|2.630793|2.247023|2.183086|2.442031|2.959062|6.962917|12.256351|7.692259|12.413668|0.214291|17.686434|8.854453|6.674939|4.468687|6.775730|5.635035|4.152983|3.689433|2.960240|2.677322|2.829420|3.450156|72.686890|0.059260|0.063975|0.057494|0.066270|0.090151|0.102854|0.132232|0.109760|0.094210|0.107966|0.132783|0.072394|0.056485|0.054192|0.064093|0.091015|0.221125|0.149900|0.500000|
|2.116286|2.457999|2.581149|3.065717|3.172791|4.839050|3.578924|5.279550|3.123493|2.996322|2.453138|2.146990|1.877672|1.824809|2.000499|2.335814|4.909087|8.323507|6.580191|12.369060|0.183093|17.596386|8.733632|6.788989|4.543404|5.566939|7.377341|4.688166|3.902991|3.058330|2.793889|3.032963|3.854940|74.512072|0.054906|0.059516|0.055040|0.065978|0.090310|0.085712|0.112666|0.084547|0.076102|0.082219|0.092909|0.059769|0.048079|0.046079|0.053089|0.070360|0.201495|0.143987|0.301419|0.500000|
|1.935506|2.153045|2.188283|2.441877|2.552541|4.163624|2.760456|4.288085|2.749545|2.624550|2.261230|1.960072|1.759970|1.764181|1.973145|2.267723|4.009090|7.898659|4.569501|9.524861|0.194913|8.839005|17.545027|8.883997|7.179106|5.481434|6.564438|4.804439|4.702964|3.538630|2.978181|2.995530|3.614363|79.281575|0.050166|0.055958|0.050594|0.056686|0.068886|0.067944|0.080313|0.079187|0.067124|0.068882|0.082010|0.053107|0.044828|0.044992|0.053799|0.070314|0.117075|0.110196|0.173814|0.206839|0.500000|
|2.030915|2.252088|2.228827|2.497878|2.721160|4.486115|3.059796|5.059176|3.329043|3.241912|2.757545|2.310017|2.053375|2.078345|2.385192|2.815608|4.883908|10.773260|4.878990|9.381753|0.223152|8.918736|17.525335|8.814622|6.880500|6.826161|5.166911|4.149591|4.212679|3.307183|2.789471|2.762987|3.234884|75.970303|0.053182|0.059158|0.052203|0.056726|0.068935|0.075850|0.087072|0.097883|0.078390|0.082472|0.106001|0.061536|0.051441|0.052358|0.065046|0.090388|0.121278|0.112047|0.217008|0.173163|0.302548|0.500000|
|1.681083|1.875615|1.925879|2.181122|2.268628|3.637934|2.527928|3.770589|2.451197|2.479684|2.141507|1.885060|1.692734|1.680894|1.854164|2.115566|3.285095|6.107169|3.651033|6.269681|0.117932|6.908069|8.896235|17.497727|8.927725|8.898039|4.191497|3.206052|2.996584|2.464784|2.214069|2.289226|2.698730|62.038596|0.044340|0.047634|0.044101|0.050124|0.062943|0.064056|0.076070|0.067913|0.060379|0.067408|0.078169|0.051619|0.043438|0.042982|0.050252|0.064392|0.104438|0.087081|0.166487|0.206349|0.213872|0.174008|0.500000|
|1.593040|1.723225|1.711993|1.874674|1.995996|3.347112|2.200052|3.430538|2.382973|2.432874|2.199502|1.903300|1.747691|1.796544|2.038618|2.297478|2.968423|6.041642|2.967816|4.973198|0.107421|4.505682|6.852442|8.768388|17.538106|6.838775|3.263316|2.800211|2.892453|2.451721|2.124174|2.082791|2.336271|61.131085|0.042307|0.046075|0.041600|0.044500|0.052242|0.056789|0.062831|0.069120|0.058391|0.063399|0.077733|0.050575|0.044352|0.046235|0.056954|0.072407|0.078891|0.072855|0.117993|0.111084|0.175474|0.203643|0.173623|0.500000|
|1.460893|1.587050|1.598622|1.758694|1.843988|3.056927|2.028496|3.060053|2.102447|2.167188|1.958063|1.729385|1.590649|1.615560|1.796612|2.003540|2.583472|5.004104|2.667111|4.353602|0.089026|4.048049|5.505736|8.795175|17.574418|6.929361|2.961775|2.502166|2.496228|2.139641|1.903371|1.902556|2.142384|55.244266|0.038898|0.041765|0.038427|0.041872|0.049761|0.052711|0.059016|0.059546|0.052263|0.057965|0.068253|0.046573|0.040815|0.041799|0.049792|0.061552|0.073575|0.065946|0.106219|0.108515|0.144811|0.140445|0.214011|0.301914|0.500000|
|1.561419|1.696904|1.714098|1.875538|1.952105|3.244849|2.108917|3.200141|2.164542|2.157771|1.936288|1.705260|1.565284|1.589423|1.770766|1.980860|2.774708|5.430055|2.944831|5.091464|0.105479|4.590136|6.945165|8.744504|17.549803|5.483050|3.609990|3.022751|3.072610|2.565302|2.226204|2.203129|2.502904|63.313639|0.041133|0.044949|0.041175|0.045003|0.052951|0.053895|0.061023|0.062115|0.053823|0.057146|0.067275|0.045944|0.040138|0.041091|0.049089|0.061101|0.079100|0.073537|0.111311|0.121229|0.217378|0.169915|0.213232|0.301172|0.302092|0.500000|
|1.748987|1.928233|1.907299|2.149770|2.354832|3.864313|2.749611|4.386272|3.044025|3.311629|2.869146|2.413581|2.149977|2.175817|2.491051|2.928581|3.763539|7.594980|3.565792|5.576666|0.116713|5.551053|6.808210|8.763370|6.763468|17.534651|3.290668|2.750919|2.702240|2.296675|2.050169|2.066086|2.349481|58.876034|0.046923|0.050037|0.045011|0.048697|0.059955|0.071643|0.079657|0.085501|0.072219|0.086866|0.112883|0.064162|0.053828|0.054773|0.067743|0.093014|0.098172|0.083001|0.175392|0.131223|0.140573|0.204196|0.173344|0.199918|0.167500|0.138678|0.500000|
|1.797334|2.022737|2.042822|2.362253|2.557536|4.057857|3.041447|4.655788|3.061861|3.311411|2.761034|2.374447|2.080811|2.045850|2.276649|2.677986|3.955839|7.312471|4.006528|6.096104|0.116990|6.730265|6.631326|8.684230|5.473774|17.545223|3.578928|2.860981|2.673374|2.255119|2.058493|2.134832|2.481888|58.562598|0.048100|0.050656|0.046378|0.052108|0.067428|0.078567|0.092299|0.082455|0.073285|0.091151|0.110189|0.064936|0.052715|0.051422|0.060610|0.081807|0.118460|0.091065|0.230218|0.174685|0.137087|0.164677|0.213349|0.138787|0.141937|0.122128|0.301051|0.500000|
|1.565293|1.725313|1.735266|1.953733|2.086308|3.396342|2.393270|3.621233|2.480828|2.677044|2.357792|2.061114|1.858556|1.861350|2.070338|2.361487|3.009750|5.715254|3.025282|4.678961|0.093248|4.659113|5.453776|8.810321|7.023630|17.575673|2.955908|2.452169|2.365055|2.030781|1.843683|1.879890|2.137739|53.443472|0.042037|0.044322|0.040751|0.044864|0.055491|0.062849|0.070857|0.068343|0.060704|0.072895|0.086961|0.055793|0.047399|0.047507|0.056293|0.072243|0.086623|0.072205|0.138185|0.124167|0.123466|0.140564|0.211672|0.172976|0.212125|0.142395|0.301986|0.303599|0.500000|
|2.215283|2.516141|2.637901|2.954807|2.964179|4.750430|3.043928|4.530165|2.769676|2.514298|2.146782|1.895208|1.694264|1.672144|1.836265|2.100007|4.241727|7.612622|5.629695|12.414502|0.213596|7.431254|6.834431|4.748679|3.999306|3.675223|17.660124|8.880779|6.940225|4.673239|3.995143|4.266750|5.791570|97.858780|0.056095|0.063744|0.058467|0.068866|0.084596|0.072632|0.089302|0.078783|0.069218|0.066914|0.075403|0.052180|0.043548|0.042694|0.049513|0.063538|0.140155|0.147938|0.147049|0.205476|0.244376|0.156363|0.133648|0.102186|0.092994|0.120335|0.095409|0.101872|0.087327|0.500000|
|2.477938|2.931616|3.213660|3.769405|3.619698|5.507337|3.636968|5.087191|2.950627|2.631225|2.201948|1.969108|1.739199|1.684394|1.822071|2.091416|4.635479|7.459024|7.202289|12.387271|0.180791|6.737337|5.005410|3.862304|3.165176|3.284172|17.627433|8.831429|5.588441|4.177114|3.976275|4.743685|7.226674|97.494847|0.062140|0.069679|0.065495|0.083539|0.112735|0.084230|0.111022|0.081032|0.074814|0.071747|0.077127|0.055218|0.044977|0.042848|0.048415|0.062005|0.193791|0.203127|0.146463|0.211496|0.148033|0.119136|0.112209|0.081453|0.077157|0.090820|0.084779|0.096625|0.079053|0.302647|0.500000|
|2.424565|2.635451|2.622380|2.765103|2.864333|4.934578|2.846157|4.448379|2.885969|2.526759|2.228932|1.950328|1.768912|1.781197|1.984931|2.251424|4.125901|8.145235|4.577624|8.285811|0.205032|4.624183|4.842509|3.536165|3.326677|2.963790|6.999917|8.863025|17.686326|8.981073|5.671438|4.950974|5.640627|130.689017|0.060784|0.072910|0.063593|0.068226|0.074606|0.068881|0.077955|0.087321|0.072543|0.064761|0.074727|0.052635|0.045152|0.045630|0.054324|0.069151|0.104644|0.129355|0.108455|0.112594|0.157435|0.140318|0.091393|0.093554|0.077857|0.099076|0.083262|0.079761|0.071607|0.201245|0.140807|0.500000|
|2.598645|2.673165|2.604585|2.566985|2.611719|4.759957|2.459870|3.711288|2.518118|2.172899|1.989014|1.784987|1.651296|1.669013|1.831521|2.018655|3.152535|5.970405|3.305839|5.011231|0.114880|2.973413|2.999377|2.437570|2.360385|2.166419|4.098392|5.629469|8.918546|17.760541|8.914275|5.641132|4.955823|220.212494|0.064193|0.080601|0.069679|0.069450|0.067583|0.060908|0.065541|0.076812|0.066142|0.055850|0.061973|0.048197|0.042592|0.043304|0.050443|0.060627|0.078457|0.099716|0.074946|0.075948|0.091264|0.087228|0.064283|0.067086|0.057890|0.069334|0.061420|0.059011|0.054132|0.110326|0.096127|0.216554|0.500000|
|3.453504|3.787711|4.201107|3.854288|3.412313|6.004557|2.873895|3.856319|2.457820|2.085650|1.861803|1.730404|1.575470|1.530154|1.617892|1.786804|3.062916|5.070341|3.556966|4.680487|0.093323|2.736315|2.463049|2.078122|1.906819|1.901967|4.091491|5.632087|4.956497|5.639299|8.926960|17.761396|8.907356|220.207916|0.080227|0.099229|0.099098|0.122259|0.103325|0.069758|0.078163|0.069701|0.067504|0.056123|0.057456|0.048541|0.041451|0.039599|0.043276|0.051559|0.089374|0.121427|0.070243|0.075085|0.072088|0.067103|0.057543|0.052040|0.048172|0.054886|0.052170|0.054292|0.048004|0.098499|0.112777|0.107551|0.124183|0.500000|
|3.083839|3.700772|4.305387|4.681448|4.067554|6.396819|3.568521|4.721713|2.803321|2.397273|2.057435|1.882882|1.678960|1.617031|1.722495|1.944575|3.944076|6.223898|5.354283|7.020694|0.126337|3.862527|3.222401|2.642370|2.318209|2.376515|6.980546|8.889750|5.642936|4.951618|5.671917|8.961312|17.704930|130.608216|0.074071|0.086079|0.083856|0.116657|0.136777|0.082874|0.102870|0.077429|0.074552|0.065335|0.067292|0.053186|0.043861|0.041395|0.045689|0.056562|0.136759|0.194173|0.095669|0.110016|0.094139|0.084089|0.074595|0.061832|0.057953|0.066493|0.063709|0.069185|0.058971|0.148011|0.220161|0.123739|0.107560|0.216116|0.500000|
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