Version2.2
2021-02-06T20:13:29Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
01-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCc1nc(c2cnn(c2n1)c3ccc(cc3)F)NC4CCC(CC4)NC(=O)C5CCC5 C36006205
RHF
6-31G(d)
(6D,7F)
CCc1nc(c2cnn(c2n1)c3ccc(cc3)F)NC4CCC(CC4)NC(=O)C5CCC5
C01[X(C24H29F1N6O1)]
177
C1
538
CCc1nc(NC2CCC(CC2)NC(=O)C2CCC2)c2c(n1)n(nc2)c1ccc(cc1)F
CCc1nc(NC2CCC(CC2)NC(=O)C2CCC2)c2c(n1)n(nc2)c1ccc(cc1)F
CCc1nc(NC2CCC(CC2)NC(=O)C3CCC3)c4cnn(c5ccc(F)cc5)c4n1
InChIKey=MEKJJGMFANBSCN-UHFFFAOYSA-N
InChI=1S/C24H29FN6O/c1-2-21-29-22(20-14-26-31(23(20)30-21)19-12-6-16(25)7-13-19)27-17-8-10-18(11-9-17)28-24(32)15-4-3-5-15/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,28,32)(H,27,29,30)
InChI=1/C24H29FN6O/c1-2-21-29-22(20-14-26-31(23(20)30-21)19-12-6-16(25)7-13-19)27-17-8-10-18(11-9-17)28-24(32)15-4-3-5-15/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,28,32)(H,27,29,30)/f/h27-28H
CCc1nc(c2cnn(c2n1)c3ccc(cc3)F)NC4CCC(CC4)NC(=O)C5CCC5
C01[X(C24H29F1N6O1)]
177
C01
538
CCc1nc(NC2CCC(CC2)NC(=O)C2CCC2)c2c(n1)n(nc2)c1ccc(cc1)F
CC[C]1[N][C]([C]2[C]([N]1)[N@]([N]=[CH]2)[C]1[CH][CH][C]([CH][CH]1)F)N[C@@H]1CC[C@H](CC1)NC(=O)C1CCC1
CC[C]1[N][C](N[C@@H]2CC[C@H](CC2)NC(=O)C3CCC3)[C]4C=NN([C]5[CH][CH][C](F)[CH][CH]5)[C]4[N]1
InChIKey=MEKJJGMFANBSCN-IYARVYRRSA-N
InChI=1S/C24H29FN6O/c1-2-21-29-22(20-14-26-31(23(20)30-21)19-12-6-16(25)7-13-19)27-17-8-10-18(11-9-17)28-24(32)15-4-3-5-15/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,28,32)(H,27,29,30)/t17-,18-
InChI=1/C24H29FN6O/c1-2-21-29-22(20-14-26-31(23(20)30-21)19-12-6-16(25)7-13-19)27-17-8-10-18(11-9-17)28-24(32)15-4-3-5-15/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,28,32)(H,27,29,30)/t17-,18-/f/h27-28H
2981.5712285583
-1426.7395534
1-A
29029.3012
116
422
538
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0.11461 0.13495 0.13806 0.17546 0.19490 0.20277 0.21296 0.21847 0.22467 0.23985 0.24544 0.25087 0.25568 0.26066 0.27311 0.28670 0.29214 0.29647 0.30079 0.30413 0.30580 0.30828 0.30992 0.31552 0.31951 0.32751 0.32838 0.33432 0.33636 0.33898 0.33964 0.34923 0.35335 0.35924 0.36022 0.36265 0.36560 0.37507 0.37914 0.38034 0.38266 0.38657 0.39391 0.40312 0.41152 0.41626 0.42331 0.42969 0.43120 0.44114 0.44499 0.44988 0.45425 0.46800 0.47636 0.48108 0.49430 0.50123 0.51090 0.51905 0.52691 0.54442 0.55835 0.56265 0.58163 0.60934 0.61537 0.62952 0.63973 0.66879 0.67868 0.69697 0.70549 0.71208 0.71351 0.72049 0.72576 0.72733 0.73031 0.73349 0.73888 0.74376 0.74413 0.74743 0.75631 0.76138 0.76503 0.77153 0.77839 0.78934 0.79589 0.79757 0.79945 0.80583 0.81616 0.82353 0.82648 0.82758 0.83436 0.84103 0.84529 0.85842 0.86149 0.87012 0.87476 0.88442 0.88948 0.89097 0.90336 0.90476 0.90868 0.91688 0.92101 0.93092 0.93999 0.94707 0.95642 0.96138 0.96698 0.97447 0.97562 0.98267 0.99117 0.99304 0.99659 0.99858 1.00264 1.00938 1.02197 1.04178 1.04631 1.05271 1.05911 1.06343 1.06738 1.07253 1.07983 1.09210 1.09376 1.11066 1.11464 1.11605 1.12039 1.12335 1.13065 1.13286 1.13629 1.13907 1.14283 1.14404 1.14832 1.14957 1.15433 1.15976 1.16230 1.16739 1.16989 1.17273 1.17371 1.17971 1.18784 1.19225 1.19668 1.19958 1.20256 1.20771 1.21523 1.21818 1.21959 1.22416 1.23030 1.23188 1.23728 1.23990 1.24428 1.24865 1.25411 1.26304 1.26850 1.27782 1.29543 1.29856 1.30890 1.32119 1.33726 1.34317 1.36257 1.37866 1.39523 1.40204 1.41086 1.41428 1.42683 1.43423 1.44101 1.47373 1.47809 1.48582 1.50018 1.50515 1.51419 1.51830 1.53401 1.54690 1.55829 1.56298 1.57172 1.58555 1.60227 1.60787 1.61481 1.62611 1.63462 1.63574 1.65030 1.66102 1.66610 1.66982 1.68118 1.69315 1.69949 1.70583 1.72477 1.72663 1.73986 1.74581 1.75534 1.76915 1.77270 1.78016 1.79101 1.80067 1.80734 1.84770 1.86757 1.87090 1.89450 1.90771 1.91171 1.92105 1.93581 1.94599 1.96923 1.97633 1.98591 1.99047 2.01508 2.01933 2.02929 2.03367 2.06298 2.07439 2.08693 2.09137 2.09844 2.10492 2.11037 2.11564 2.11707 2.12717 2.13221 2.13416 2.13858 2.14231 2.15531 2.16868 2.18213 2.18893 2.19923 2.20658 2.20953 2.22085 2.23155 2.24144 2.25617 2.26734 2.27177 2.27268 2.28175 2.28870 2.30449 2.30670 2.31385 2.31898 2.32342 2.32463 2.33919 2.34602 2.34853 2.35594 2.36915 2.37840 2.39684 2.40255 2.40601 2.41294 2.41955 2.42239 2.43469 2.44122 2.44639 2.44882 2.46574 2.47172 2.49230 2.51273 2.52014 2.52466 2.53288 2.53370 2.54424 2.56218 2.56852 2.58603 2.59337 2.60412 2.61679 2.62357 2.62753 2.63439 2.63877 2.64414 2.65215 2.65685 2.66057 2.66446 2.68249 2.68503 2.69281 2.70937 2.71658 2.73310 2.74507 2.75027 2.76529 2.78905 2.79920 2.80037 2.81204 2.82287 2.85103 2.85256 2.86070 2.86925 2.87568 2.88643 2.90002 2.90991 2.93305 2.93881 2.94585 2.96505 2.97394 2.98253 2.98477 3.01212 3.02458 3.02970 3.03683 3.05793 3.07239 3.07950 3.08363 3.08743 3.11186 3.12902 3.13359 3.14298 3.15718 3.16474 3.18439 3.19633 3.22394 3.22996 3.24057 3.24744 3.30450 3.36029 3.36805 3.40161 3.42593 3.43958 3.49200 3.51047 3.57971 3.61206 3.66702 3.78742 3.87305 3.91102 4.32792 4.45166 4.48371 4.51418 4.54205 4.54304 4.56394 4.57055 4.59620 4.62103 4.63399 4.66410 4.67503 4.69946 4.72506 4.75633 4.76230 4.76376 4.79864 4.81564 4.84085 4.86941 4.94171 4.95412 4.96120 5.00703 5.04569 5.05991 5.11708 5.20670 5.21980 5.83834
11.31277
-4.5981 0.2540 -3.1407
5.5742
|XX|YY|ZZ|XY|XZ|YZ|
-214.5938 -181.9937 -190.5636 -9.5508 18.9523 -2.1899
|XX|YY|ZZ|XY|XZ|YZ|
-18.8767 13.7233 5.1534 -9.5508 18.9523 -2.1899
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-356.6622 2.2546 -1.1490 11.5987 72.8335 -123.3338 23.6074 5.1829 -2.2833 -44.2689
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-37436.4622 -2360.7460 -920.7566 -685.9379 629.4291 128.4521 -32.9880 91.7801 -6.3963 -6300.6586 -6056.6914 -558.1510 -165.8345 40.2064 -40.8928
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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|
10.4508 12.6223 22.4047 23.8776 27.6232 32.1128 42.5232 43.9670 61.6375 71.1735 95.8532 111.1641 128.7093 129.9460 152.0234 181.8264 195.9108 226.2062 237.5850 244.2870 247.2979 276.3943 281.7674 284.5704 305.4140 334.9011 347.7094 364.9200 383.8600 401.5439 423.7723 434.4952 453.5888 465.6239 467.4600 471.2911 488.8048 492.3059 520.1569 525.1477 552.4795 578.9029 620.2463 637.0555 663.5333 688.0200 698.0789 709.8744 729.0040 779.7150 781.2847 784.4848 798.1919 804.0369 812.9857 850.9983 865.5253 873.1662 878.4887 884.0723 903.2266 909.8987 914.6808 927.4985 954.4146 966.8602 987.7251 991.7646 995.7455 1011.6378 1028.3273 1032.9453 1038.4807 1046.6893 1057.5038 1062.9549 1074.3287 1091.9605 1095.9448 1114.0304 1128.1928 1132.9904 1148.1401 1155.5234 1162.7867 1185.6047 1189.7083 1193.7991 1198.2245 1209.8355 1222.8322 1246.7637 1258.1746 1273.0840 1275.8344 1283.2874 1297.5433 1317.4455 1327.8961 1329.7027 1356.7368 1367.5359 1370.0671 1383.8909 1386.7098 1387.9092 1397.5988 1402.4223 1407.7152 1424.0426 1430.6725 1431.3014 1446.9043 1460.6656 1461.9896 1471.5981 1475.4811 1479.1486 1490.5709 1527.6378 1532.4821 1544.8362 1547.2028 1552.9676 1563.6860 1567.4850 1581.2480 1597.4247 1625.3267 1626.6698 1629.1022 1631.5095 1636.9295 1639.4811 1641.5778 1642.9762 1653.3307 1658.1950 1664.6347 1686.5382 1702.5272 1708.2023 1735.9235 1773.4040 1802.0777 1808.4372 1827.5694 1935.5511 3172.5842 3179.4266 3185.1834 3192.4126 3209.9706 3224.0596 3227.8768 3235.2250 3241.3019 3244.3022 3247.3199 3248.9514 3260.8181 3263.5802 3272.3488 3274.8821 3277.8651 3280.4091 3292.6440 3299.0362 3300.2871 3309.3086 3397.5571 3398.8858 3425.8207 3427.3042 3442.1777 3869.8681 3880.6847
4.8812 4.8663 5.1492 3.5234 2.9849 3.4865 4.1788 4.1214 5.5475 4.9092 4.5092 4.2873 3.4158 4.9873 5.8806 2.8530 5.2478 1.7634 2.9113 2.0077 3.1080 3.2415 3.0383 5.1675 4.7408 3.2452 3.1055 5.1693 5.9505 4.3329 3.9599 2.9138 2.6808 1.6950 2.4436 1.5522 2.8068 2.4260 3.2036 3.5645 4.3482 2.8158 4.0955 3.3708 2.7421 5.5225 5.3202 5.0570 4.3920 2.1550 5.8016 5.7562 4.8607 2.4493 5.2951 2.2894 1.4396 1.5776 1.7006 3.7839 2.6695 5.7608 4.8807 1.2515 1.6316 2.3521 2.0195 1.5106 1.4059 2.1757 2.8337 1.5387 2.6710 2.2258 2.2150 3.4344 1.3692 2.9031 1.3376 2.9303 2.6615 3.5538 1.8072 2.3077 1.2882 1.9541 1.7253 2.4226 1.9372 2.7184 3.4603 2.3680 3.2659 2.4975 2.6054 1.1612 3.1642 2.3270 1.7090 1.2958 1.3670 1.4993 1.5377 1.2886 3.1333 1.6439 1.2413 1.2008 1.7025 1.4608 2.3097 1.8266 1.4566 1.2823 1.5867 1.5612 1.5123 1.3560 1.9313 1.4181 1.5341 1.5132 1.6772 1.4975 2.7602 1.7105 3.2372 2.5166 1.5230 1.0972 1.0898 1.0902 1.8294 1.1024 1.0780 1.0916 1.1270 1.2941 1.1526 3.5163 2.7917 2.0493 5.2026 8.2681 6.3635 5.3359 5.7384 8.8085 1.0745 1.0675 1.0745 1.0681 1.0355 1.0865 1.0618 1.0649 1.0605 1.0967 1.0905 1.0656 1.0960 1.0905 1.1009 1.1070 1.1040 1.0897 1.0886 1.1044 1.1080 1.1064 1.0921 1.0932 1.0976 1.0949 1.0943 1.0778 1.0785
0.0003 0.0005 0.0015 0.0012 0.0013 0.0021 0.0045 0.0047 0.0124 0.0147 0.0244 0.0312 0.0333 0.0496 0.0801 0.0556 0.1187 0.0532 0.0968 0.0706 0.1120 0.1459 0.1421 0.2466 0.2605 0.2144 0.2212 0.4056 0.5166 0.4116 0.4190 0.3241 0.3250 0.2165 0.3146 0.2031 0.3951 0.3464 0.5107 0.5792 0.7820 0.5560 0.9283 0.8060 0.7113 1.5403 1.5275 1.5014 1.3752 0.7719 2.0865 2.0872 1.8246 0.9329 2.0620 0.9768 0.6354 0.7087 0.7732 1.7425 1.2831 2.8101 2.4059 0.6343 0.8757 1.2955 1.1608 0.8754 0.8213 1.3119 1.7655 0.9673 1.6971 1.4367 1.4594 2.2863 0.9311 2.0395 0.9466 2.1427 1.9959 2.6878 1.4036 1.8155 1.0262 1.6184 1.4388 2.0342 1.6387 2.3443 3.0486 2.1687 3.0461 2.3849 2.4987 1.1267 3.1388 2.3797 1.7755 1.3499 1.4826 1.6521 1.7006 1.4541 3.5499 1.8657 1.4286 1.3914 1.9878 1.7454 2.7854 2.2047 1.7967 1.6119 1.9982 1.9919 1.9398 1.7479 2.5281 1.9498 2.1228 2.1277 2.3655 2.1278 3.9764 2.4761 4.7689 3.7836 2.3704 1.7106 1.7040 1.7097 2.8882 1.7458 1.7115 1.7362 1.8151 2.0965 1.8818 5.8929 4.7676 3.5233 9.2370 15.3204 12.1756 10.2816 11.2924 19.4429 6.3723 6.3578 6.4231 6.4138 6.2865 6.6540 6.5185 6.5668 6.5642 6.8012 6.7752 6.6272 6.8660 6.8432 6.9460 6.9949 6.9891 6.9090 6.9538 7.0821 7.1107 7.1389 7.4276 7.4412 7.5900 7.5773 7.6393 9.5100 9.5692
0.0740 0.2521 1.9569 3.8069 0.2765 0.7779 1.5981 0.6480 0.4519 0.5357 0.4905 1.0169 0.4889 0.4518 0.6461 2.9846 0.3499 2.1795 11.1094 1.3055 2.3128 2.0779 2.4623 1.0036 9.0695 25.6618 1.7472 4.2529 21.7521 3.1765 13.7011 17.8205 1.4128 71.9180 31.1298 39.8934 1.9182 6.6771 6.4878 0.6514 0.8641 7.2317 4.2665 12.7901 9.4632 17.2590 2.9850 19.8491 29.2742 5.9251 0.5023 3.0771 10.9406 2.2863 2.4268 1.0063 0.0548 0.2850 5.6483 4.5565 10.3979 26.7599 25.8321 0.2918 102.1578 1.1305 1.8201 7.1956 2.4168 1.1581 20.9991 1.3169 10.8405 27.7594 2.1874 67.1672 0.4445 1.1611 1.2684 4.3606 8.0827 1.2389 1.9105 8.3172 2.1647 18.2106 9.3873 3.6018 6.1872 4.2516 160.4845 27.1422 20.4820 12.1216 2.6037 23.7890 15.6632 174.7157 127.8922 18.2381 0.8622 3.0283 66.7658 0.1752 165.1460 4.3132 0.0213 2.3664 8.7411 1.0315 7.5788 23.8123 66.6243 2.5593 48.8929 45.2939 33.8542 8.2571 102.6379 1.1187 0.6420 10.7606 11.5966 34.1574 104.7094 19.7406 1.8742 75.9604 83.3458 0.2776 2.8043 4.6122 89.3842 2.7129 20.2923 5.9025 4.1176 17.8217 4.9530 204.7754 873.7091 286.3727 164.9273 538.1234 422.7262 457.5398 41.0579 219.4793 11.7535 29.7522 7.4281 68.3869 37.7270 28.5013 49.3468 15.0283 83.6709 41.4906 48.3614 23.2386 20.9819 32.6758 39.1456 22.6949 17.5626 18.1507 23.5064 51.4510 8.8168 60.6806 12.2116 4.6159 10.7567 0.2763 0.3459 35.1365 25.9328
1.1772 1.0871 1.1558 0.5099 3.0224 3.8002 0.1461 0.0537 0.4774 0.4816 0.6970 1.1881 0.4821 1.7331 0.5665 0.2611 0.6643 0.5893 0.9599 0.0742 0.3883 0.5212 0.6160 0.1632 1.0557 0.4090 0.6341 0.4940 2.3752 0.4811 0.3631 5.1506 0.8914 0.5312 0.6526 0.7256 0.7065 2.5728 1.5219 2.2711 3.4804 0.3691 1.6550 4.7713 3.1562 4.8808 2.1573 4.8509 4.9099 4.5437 1.6088 1.7761 3.1058 0.1596 0.6914 10.5022 2.3300 0.8110 1.7091 8.1635 4.8272 9.3037 24.7331 3.2184 0.3395 4.4633 0.5537 1.1880 3.4607 11.6537 6.5394 9.8867 18.9923 0.8829 5.6145 5.1054 3.2043 23.6463 0.0791 0.5302 6.8670 11.4834 2.3817 6.7884 5.3493 5.1685 7.2598 1.6229 3.8057 1.9862 9.3473 0.6228 31.5215 6.0518 15.7602 7.6342 21.2854 0.2080 1.5705 7.8993 6.6260 11.5095 9.9098 5.6862 9.4749 55.6346 0.8443 35.0828 1.9211 3.6619 79.0418 29.8701 38.6591 4.1849 4.1123 25.7725 29.2331 8.3456 34.1002 1.1806 7.4826 3.7431 6.5919 12.4117 24.5320 5.4074 7.0233 15.8122 20.1967 3.6321 28.2623 28.2533 20.2481 2.7090 12.6756 1.3846 17.7235 15.1377 4.1450 9.5258 29.6961 7.0117 120.8526 54.3527 29.8117 40.2174 126.3696 5.0990 45.6366 12.7685 129.3880 11.7672 114.2172 41.2756 73.2050 106.2332 14.7974 70.5483 99.1651 236.9294 76.3041 73.5071 104.5811 104.4927 111.0843 55.9305 23.1227 8.2680 65.8221 29.1771 122.4931 110.5572 124.6093 51.8800 58.2015 43.9494 35.2683
0.7385 0.7500 0.7483 0.7439 0.7202 0.7285 0.7437 0.7453 0.7481 0.7141 0.7474 0.7205 0.2626 0.2585 0.1026 0.2614 0.7234 0.4613 0.5464 0.6951 0.3855 0.7039 0.7462 0.7325 0.1112 0.4721 0.3038 0.2836 0.6994 0.6795 0.4506 0.7400 0.6602 0.6999 0.6213 0.5604 0.7482 0.0669 0.2331 0.5419 0.2825 0.6980 0.3560 0.4364 0.6968 0.7499 0.6414 0.5074 0.2388 0.2119 0.5100 0.7349 0.3782 0.4796 0.6252 0.1257 0.7371 0.7287 0.7069 0.2295 0.4789 0.1208 0.1213 0.5134 0.5184 0.1215 0.7495 0.2629 0.6470 0.7491 0.2507 0.7389 0.0865 0.4467 0.0334 0.1429 0.7407 0.4136 0.7172 0.6675 0.2060 0.7367 0.7499 0.3277 0.3967 0.5234 0.7137 0.2149 0.5033 0.4680 0.5522 0.7233 0.2128 0.7376 0.1616 0.2396 0.4428 0.5124 0.5045 0.7413 0.4787 0.7415 0.5054 0.7463 0.6893 0.3701 0.7405 0.7303 0.5608 0.7449 0.3262 0.2301 0.2676 0.7319 0.7433 0.3458 0.2427 0.2412 0.4504 0.6566 0.7389 0.7215 0.6924 0.2173 0.3695 0.3760 0.2849 0.6983 0.7442 0.7478 0.7500 0.6900 0.7223 0.6374 0.7274 0.6054 0.6595 0.4838 0.7310 0.2662 0.5286 0.3343 0.2517 0.6155 0.2859 0.1866 0.4786 0.2608 0.1458 0.6870 0.1816 0.3043 0.0437 0.5965 0.4682 0.1767 0.6289 0.6998 0.3512 0.0537 0.7171 0.3245 0.5046 0.5066 0.7450 0.0326 0.0511 0.6192 0.7491 0.7216 0.1930 0.6410 0.2375 0.1987 0.1715 0.1513 0.1647
0.8496 0.8571 0.8560 0.8531 0.8373 0.8429 0.8530 0.8541 0.8559 0.8332 0.8554 0.8375 0.4160 0.4109 0.1861 0.4145 0.8395 0.6313 0.7067 0.8201 0.5565 0.8262 0.8546 0.8456 0.2001 0.6414 0.4660 0.4419 0.8231 0.8092 0.6212 0.8506 0.7953 0.8234 0.7664 0.7183 0.8560 0.1253 0.3780 0.7029 0.4405 0.8221 0.5250 0.6077 0.8213 0.8571 0.7815 0.6732 0.3855 0.3497 0.6755 0.8472 0.5488 0.6483 0.7694 0.2233 0.8486 0.8431 0.8283 0.3733 0.6476 0.2155 0.2163 0.6785 0.6828 0.2167 0.8568 0.4164 0.7857 0.8565 0.4009 0.8498 0.1592 0.6175 0.0647 0.2500 0.8510 0.5851 0.8353 0.8006 0.3416 0.8484 0.8571 0.4936 0.5680 0.6872 0.8329 0.3538 0.6696 0.6376 0.7115 0.8394 0.3509 0.8490 0.2783 0.3866 0.6139 0.6776 0.6706 0.8514 0.6474 0.8516 0.6715 0.8547 0.8160 0.5402 0.8509 0.8442 0.7186 0.8538 0.4919 0.3742 0.4222 0.8452 0.8527 0.5139 0.3906 0.3887 0.6210 0.7927 0.8498 0.8382 0.8183 0.3570 0.5396 0.5465 0.4434 0.8223 0.8533 0.8557 0.8571 0.8165 0.8388 0.7786 0.8422 0.7542 0.7948 0.6521 0.8446 0.4205 0.6916 0.5011 0.4022 0.7620 0.4447 0.3145 0.6474 0.4137 0.2545 0.8145 0.3074 0.4666 0.0837 0.7473 0.6377 0.3003 0.7722 0.8234 0.5199 0.1018 0.8352 0.4900 0.6707 0.6725 0.8539 0.0631 0.0972 0.7649 0.8565 0.8383 0.3235 0.7812 0.3838 0.3316 0.2927 0.2628 0.2829
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
6 6 6 7 6 6 6 7 7 6 7 6 6 6 6 6 6 9 7 6 6 6 6 6 6 7 6 8 6 6 6 6 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 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 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
3825.3382 50507.0204 52448.5190
1.00000 -0.00055 -0.00067 0.00056 0.99999 0.00485 0.00067 -0.00485 0.99999
1
0.02264 0.00171 0.00165
0.47179 0.03573 0.03441
15.04 18.16 32.24 34.35 39.74 46.20 61.18 63.26 88.68 102.40 137.91 159.94 185.18 186.96 218.73 261.61 281.87 325.46 341.83 351.47 355.81 397.67 405.40 409.43 439.42 481.85 500.28 525.04 552.29 577.73 609.71 625.14 652.61 669.93 672.57 678.08 703.28 708.32 748.39 755.57 794.89 832.91 892.40 916.58 954.68 989.91 1004.38 1021.35 1048.87 1121.84 1124.09 1128.70 1148.42 1156.83 1169.71 1224.40 1245.30 1256.29 1263.95 1271.98 1299.54 1309.14 1316.02 1334.46 1373.19 1391.10 1421.12 1426.93 1432.66 1455.52 1479.53 1486.18 1494.14 1505.95 1521.51 1529.36 1545.72 1571.09 1576.82 1602.84 1623.22 1630.12 1651.92 1662.54 1672.99 1705.82 1711.72 1717.61 1723.98 1740.68 1759.38 1793.81 1810.23 1831.68 1835.64 1846.36 1866.88 1895.51 1910.55 1913.15 1952.04 1967.58 1971.22 1991.11 1995.17 1996.89 2010.83 2017.77 2025.39 2048.88 2058.42 2059.32 2081.77 2101.57 2103.48 2117.30 2122.89 2128.16 2144.60 2197.93 2204.90 2222.67 2226.08 2234.37 2249.80 2255.26 2275.06 2298.34 2338.48 2340.41 2343.91 2347.38 2355.18 2358.85 2361.86 2363.88 2378.77 2385.77 2395.04 2426.55 2449.56 2457.72 2497.61 2551.53 2592.79 2601.94 2629.46 2784.83 4564.64 4574.49 4582.77 4593.17 4618.43 4638.70 4644.19 4654.77 4663.51 4667.83 4672.17 4674.52 4691.59 4695.56 4708.18 4711.82 4716.12 4719.78 4737.38 4746.58 4748.38 4761.36 4888.33 4890.24 4928.99 4931.13 4952.53 5567.88 5583.44
0.549305
0.576607
0.577551
0.485057
-1426.190248
-1426.162946
-1426.162002
-1426.254497
3.102298D-04
MUNgauss
RevisionA2.1
retrievium
06-Feb-2021
DUDE CCc1nc(c2cnn(c2n1)c3ccc(cc3)F)NC4CCC(CC4)NC(=O)C5CCC5 C36006205
RHF
6-31G(d)
(6D,10F)
C1
436.238688
|X|Y|Z|
42.485713 26.415198 162.869468
56.751692
28
|36.858105|
|12.427518|36.858105|
|7.571944|12.642686|36.858105|
|6.140846|7.912177|14.220213|53.358707|
|4.437864|5.236599|8.304834|19.637149|36.858105|
|3.875646|4.576768|7.171014|11.013919|13.482979|36.858105|
|3.044569|3.444420|4.730012|6.892867|7.154359|13.381440|36.858105|
|2.888495|3.268785|4.331334|5.757360|5.238780|8.537577|14.815722|53.358707|
|3.384349|3.959518|5.420835|6.496343|5.432081|8.673236|8.936127|19.068634|53.358707|
|4.274529|5.287742|8.616126|9.755588|8.031364|13.752814|8.583197|11.634973|19.206190|36.858105|
|5.663566|7.915124|14.534182|10.912565|6.849123|7.879923|5.408758|7.352650|10.747011|14.257500|53.358707|
|3.074747|3.523838|4.364983|5.060129|3.937534|5.302713|5.496560|10.812607|18.281770|7.593612|8.415785|36.858105|
|2.597182|2.848766|3.384625|4.114219|3.244444|4.197305|4.703312|9.213327|10.719412|5.188013|5.932017|13.720719|36.858105|
|2.336746|2.529246|2.865345|3.472533|2.662523|3.252337|3.511709|6.207058|7.027712|3.912558|4.845760|7.931898|13.776869|36.858105|
|2.393563|2.618493|2.878666|3.404887|2.533939|3.009831|3.097392|5.224553|6.223970|3.699893|4.874233|6.932607|8.009941|13.829301|36.858105|
|2.744184|3.102601|3.397440|3.870720|2.814549|3.332541|3.279777|5.441849|6.999711|4.306651|5.962167|7.938603|6.872226|7.920207|13.844877|36.858105|
|3.190992|3.753606|4.374807|4.825653|3.531053|4.374043|4.187730|7.149670|10.620436|6.227825|8.446914|13.731866|7.925065|6.861300|8.000330|13.756413|36.858105|
|2.118574|2.279619|2.435002|2.921142|2.157188|2.487697|2.551134|4.141086|4.716988|2.948964|3.961803|4.670421|5.305717|8.158685|14.312783|8.160337|5.301374|97.533100|
|3.654633|4.049050|5.407925|11.272429|14.177373|7.911994|5.930438|5.877546|5.631758|5.257277|6.286844|3.177503|2.753650|2.308504|2.184329|2.370750|2.861156|4.266702|53.358707|
|3.594310|3.813815|4.571045|9.168319|7.672023|5.045457|4.083257|4.428580|4.354518|3.924773|5.107094|2.605444|2.298895|1.984640|1.905211|2.063245|2.423401|3.789485|17.811105|36.858105|
|2.812205|2.990319|3.446192|6.168783|5.175780|3.972891|3.522356|3.891120|3.717877|3.175319|4.073240|2.275898|2.050014|1.791182|1.716659|1.838183|2.121613|3.450745|10.646403|12.450017|36.858105|
|2.596808|2.682757|2.922607|4.981531|3.843885|3.077973|2.761629|3.183170|3.095463|2.603765|3.450769|1.953223|1.777676|1.581483|1.529417|1.633313|1.852337|3.112481|6.820567|7.525458|12.442190|36.858105|
|2.615213|2.585704|2.771442|4.645545|3.521146|2.858777|2.574942|3.002148|2.932903|2.454886|3.279381|1.867736|1.716355|1.533278|1.479285|1.569685|1.767666|3.021768|6.022690|6.421808|7.522958|12.451758|36.858105|
|3.212169|3.068350|3.268704|5.604965|4.079007|3.193398|2.773705|3.231461|3.219060|2.758496|3.755402|2.038603|1.855549|1.650143|1.595574|1.703826|1.932282|3.242706|6.773093|7.531837|6.459034|7.556134|12.432513|36.858105|
|3.643322|3.548947|4.050696|7.473789|5.787470|4.227248|3.546524|3.979116|3.935603|3.465691|4.596952|2.412967|2.171407|1.892222|1.811054|1.939365|2.242737|3.629406|10.453735|12.433670|7.555698|6.458081|7.527160|12.445487|36.858105|
|2.336592|2.286961|2.374438|3.826329|2.821842|2.366605|2.156767|2.576258|2.537339|2.094922|2.838543|1.647885|1.524658|1.379859|1.340328|1.419130|1.577929|2.763613|4.548584|4.424451|5.006554|7.801715|13.119412|7.691171|4.979519|53.358707|
|2.111752|2.035548|2.101236|3.307802|2.447691|2.108097|1.952435|2.360091|2.318397|1.887671|2.553022|1.521693|1.423430|1.296301|1.256710|1.320570|1.455496|2.605659|3.855053|3.532815|3.857043|5.180394|7.730863|5.814948|4.102048|19.167957|36.858105|
|2.066589|1.977268|2.063173|3.237835|2.432332|2.119062|1.984479|2.397071|2.337033|1.889905|2.532121|1.533137|1.444521|1.313357|1.265243|1.321330|1.454854|2.622461|3.836983|3.427053|3.677512|4.568081|6.811382|5.529057|4.131928|11.559828|15.817723|73.516695|
|1.905842|1.836259|1.861743|2.866446|2.092364|1.830977|1.703328|2.089571|2.065962|1.669204|2.277672|1.373413|1.288754|1.184703|1.155458|1.213435|1.325768|2.412292|3.205397|2.842715|3.063904|3.954532|4.997669|4.180857|3.167072|10.650818|12.586338|14.264781|36.858105|
|1.658668|1.608168|1.638762|2.493250|1.841627|1.643325|1.554039|1.919552|1.884914|1.503076|2.035694|1.261227|1.193698|1.102336|1.072793|1.119416|1.215325|2.249770|2.805180|2.408476|2.628204|3.245264|3.850361|3.243443|2.628738|7.075572|7.305064|11.184095|12.301042|36.858105|
|1.615373|1.547713|1.555840|2.337069|1.704090|1.528511|1.440765|1.795773|1.777638|1.415798|1.934789|1.198854|1.136274|1.055196|1.031001|1.075643|1.161711|2.170728|2.547270|2.161851|2.281715|2.735323|3.220695|2.907566|2.379859|5.654321|5.472255|8.789812|8.806499|12.348562|36.858105|
|1.847384|1.748738|1.750548|2.651112|1.915119|1.693908|1.576923|1.955048|1.945517|1.565449|2.151775|1.305145|1.229891|1.137292|1.111752|1.164766|1.264542|2.331219|2.869178|2.484809|2.570007|3.126905|3.880560|3.605371|2.817637|7.100474|7.305231|11.113979|12.293931|8.861578|12.348713|36.858105|
|17.555728|8.802212|5.514705|6.386286|3.590648|3.196153|2.605299|3.405204|3.935343|3.498610|6.076769|2.703327|2.324602|2.137339|2.216824|2.532170|2.857563|4.493622|4.197175|3.108577|2.521363|2.390181|2.415576|2.919807|3.164275|3.010849|2.014767|3.481774|1.848853|1.611083|1.585148|1.810395|0.500000|
|17.576971|8.779156|6.865643|9.040619|4.765717|3.926299|3.072819|3.854867|4.367252|4.056774|6.791410|2.845547|2.443215|2.181762|2.195246|2.466778|2.861974|4.386214|5.532585|4.175880|3.157032|2.936928|3.019978|3.879851|4.426126|3.627512|2.389748|4.154112|2.127330|1.825292|1.773547|2.057603|0.301078|0.500000|
|17.556370|8.776131|6.854043|7.370227|4.215402|3.894994|3.115949|4.109840|4.886709|4.440992|7.955094|3.321418|2.820395|2.537827|2.592323|2.957134|3.427138|5.135999|4.690547|3.283645|2.602890|2.384695|2.425051|2.949698|3.391649|2.947506|1.986422|3.504033|1.791865|1.575849|1.537346|1.748240|0.301380|0.300834|0.500000|
|8.846414|17.567327|8.999646|10.045574|4.932816|4.129017|3.168524|4.027052|4.700564|4.472546|8.148311|3.071409|2.530322|2.266677|2.344326|2.746132|3.256187|4.654370|5.473836|3.969844|3.148873|2.869622|2.715513|3.195393|3.588236|3.292788|2.123292|3.612430|1.924631|1.673602|1.607671|1.819306|0.212596|0.211687|0.173040|0.500000|
|8.824514|17.602413|9.005653|7.898968|4.336285|4.099616|3.220275|4.326488|5.377377|5.015557|10.473550|3.703020|2.960079|2.676717|2.850989|3.483204|4.182335|5.585933|4.659468|3.182790|2.599987|2.349203|2.259183|2.613408|2.968439|2.759553|1.825340|3.160288|1.665548|1.475083|1.425360|1.594670|0.212063|0.172921|0.211147|0.300901|0.500000|
|2.684341|2.966143|3.873634|5.848082|5.982718|8.421172|17.775435|12.702285|8.238649|5.822525|5.702483|4.325676|3.970977|3.092048|2.720260|2.816017|3.433464|5.166306|7.854851|4.050658|3.672707|2.844026|2.641454|2.774199|3.526151|2.994711|1.998584|3.636894|1.733940|1.593254|1.465187|1.594829|0.064830|0.076469|0.075717|0.077527|0.076832|0.500000|
|2.459007|2.655276|3.183117|4.012545|3.260976|4.261649|5.134342|10.343372|9.878344|4.886739|5.378208|8.933777|17.777959|8.929045|5.680238|4.956346|5.649483|9.602986|3.847393|2.340321|2.101191|1.811366|1.754860|1.888005|2.223122|2.111794|1.453183|2.638468|1.309549|1.216820|1.154244|1.247515|0.060988|0.065494|0.073896|0.066138|0.074898|0.123782|0.500000|
|2.095873|2.230801|2.496828|3.089052|2.379920|2.853999|3.126158|5.360497|5.683832|3.290814|4.085366|5.632352|8.879509|17.743599|8.960055|5.651848|4.948173|16.686407|2.868965|1.830598|1.669845|1.483882|1.445511|1.546622|1.760407|1.778701|1.235232|2.232715|1.131705|1.058609|1.014374|1.089089|0.053677|0.054911|0.063061|0.056111|0.064947|0.078795|0.213524|0.500000|
|2.683178|3.036314|3.187991|3.621283|2.578485|2.950835|2.848220|4.537004|5.657695|3.721043|5.389912|5.636571|4.953880|5.651944|8.967824|17.743967|8.878665|16.691927|2.984896|1.942745|1.738481|1.561536|1.500380|1.626649|1.828576|1.860780|1.272844|2.254546|1.176840|1.085643|1.046962|1.132558|0.070143|0.066348|0.079549|0.075417|0.096925|0.068968|0.107619|0.124684|0.500000|
|3.609856|4.500272|5.215634|5.451852|3.832281|4.596597|4.112850|6.560124|9.709342|6.759686|10.473575|8.919028|5.645180|4.952186|5.682210|8.938387|17.797919|9.607785|4.136589|2.587241|2.241555|1.957276|1.854492|2.037778|2.362885|2.251943|1.514606|2.672812|1.380258|1.257779|1.202395|1.313435|0.089399|0.088089|0.105467|0.107351|0.144986|0.093325|0.124314|0.107549|0.214028|0.500000|
|3.135142|3.414842|4.438680|8.158316|9.519466|7.443590|6.573901|6.208836|5.564373|4.858550|5.541096|3.134869|2.782851|2.318808|2.159118|2.304259|2.758208|4.221435|26.062716|9.050504|7.326272|4.680524|4.170189|4.432107|6.469883|4.316931|2.741579|4.936660|2.276037|2.025562|1.826638|2.033869|0.074788|0.095135|0.084163|0.093194|0.082890|0.197546|0.081098|0.059324|0.058769|0.079596|0.500000|
|4.022851|4.391800|5.080757|10.478774|7.299975|4.760834|3.736397|4.189162|4.266620|3.920510|5.375027|2.587607|2.251258|1.960583|1.910804|2.097899|2.466226|3.807774|12.671703|17.624643|8.896236|6.820113|5.680803|6.838686|8.898689|5.781881|3.357677|5.621896|2.786691|2.337750|2.126501|2.453273|0.096892|0.130804|0.097994|0.133553|0.099206|0.099633|0.062622|0.049948|0.055425|0.074546|0.181689|0.500000|
|2.693351|2.957576|3.422243|6.003495|5.051793|3.992412|3.572549|3.962152|3.778212|3.207546|4.094440|2.312600|2.070393|1.810115|1.741595|1.873570|2.167572|3.497845|9.724760|8.846917|17.553313|8.818010|5.487525|4.846677|5.505229|5.643122|3.285854|5.518999|2.731254|2.389930|2.089796|2.311195|0.067471|0.081971|0.069058|0.087547|0.072352|0.103403|0.058651|0.046741|0.049313|0.063958|0.188327|0.215666|0.500000|
|2.566193|2.693672|3.130910|5.431161|4.756401|3.875662|3.614994|3.956040|3.674157|3.058810|3.823686|2.247937|2.056671|1.791523|1.697550|1.795958|2.063699|3.414537|9.734765|8.849053|17.478127|8.861182|6.783578|5.670930|6.807624|6.280065|3.762246|6.665064|2.960317|2.607134|2.243984|2.495574|0.063953|0.079293|0.067431|0.076974|0.066028|0.109038|0.059366|0.046709|0.046889|0.059687|0.218520|0.174221|0.302773|0.500000|
|2.714320|2.829448|3.004534|5.084064|3.738165|2.973663|2.620258|3.062891|3.034203|2.573707|3.490240|1.929105|1.741765|1.558121|1.521643|1.638186|1.855892|3.102682|6.279343|6.783788|8.860027|17.477107|8.848380|6.802271|5.666732|9.694912|4.736120|7.149666|3.861587|3.116272|2.689471|3.090530|0.070143|0.085199|0.067963|0.086312|0.068551|0.073465|0.048808|0.040464|0.043813|0.055027|0.115082|0.200954|0.215212|0.173876|0.500000|
|2.267565|2.350345|2.548070|4.207427|3.280974|2.740332|2.532389|2.951153|2.841311|2.341162|3.079461|1.811017|1.664478|1.489524|1.438834|1.527150|1.717698|2.943564|5.651832|5.489781|8.823850|17.552789|8.845427|5.504910|4.846845|9.692840|5.053710|7.899113|3.982166|3.399206|2.779291|3.069942|0.058577|0.069939|0.058444|0.069498|0.058210|0.073458|0.047250|0.039032|0.040615|0.050116|0.112775|0.139870|0.211738|0.215334|0.302838|0.500000|
|2.414524|2.381960|2.589617|4.285859|3.356733|2.801951|2.590365|3.011521|2.894668|2.386369|3.131232|1.843107|1.712273|1.527184|1.461366|1.537085|1.726080|2.986946|5.788495|5.683184|6.820061|8.893434|17.605556|8.909356|6.843605|12.713058|7.429933|13.790464|4.714229|3.866620|3.174954|3.723408|0.061750|0.076568|0.063380|0.068254|0.058431|0.075204|0.049085|0.040205|0.040618|0.049803|0.117108|0.132208|0.139839|0.201047|0.174152|0.215514|0.500000|
|3.490248|3.319190|3.404047|5.786745|3.962681|3.081410|2.630423|3.107101|3.155063|2.729365|3.821569|2.014689|1.817937|1.626476|1.589555|1.712401|1.939713|3.237197|6.239305|6.789035|5.677711|6.814067|8.859742|17.489116|8.833463|9.592869|5.237707|8.303650|4.085692|3.116685|2.862513|3.578659|0.089405|0.118883|0.086364|0.098786|0.077665|0.071815|0.050826|0.042180|0.045759|0.057445|0.109993|0.201588|0.127185|0.131401|0.200853|0.139843|0.174513|0.500000|
|3.049456|2.820086|2.956184|4.866470|3.530655|2.878380|2.546008|3.014652|3.005209|2.536208|3.461923|1.928586|1.775272|1.589137|1.534467|1.627017|1.827826|3.134900|5.600340|5.489522|4.847624|5.513857|8.867091|17.572270|8.815167|9.538603|6.214104|11.325055|4.412806|3.402478|3.115734|3.990372|0.077908|0.102166|0.079267|0.080157|0.067571|0.070802|0.050304|0.041604|0.043186|0.053131|0.105204|0.140114|0.106807|0.127068|0.139838|0.123763|0.216689|0.302695|0.500000|
|3.186908|3.102509|3.588476|6.309622|5.247139|4.125299|3.644839|4.054931|3.895712|3.330423|4.270734|2.386887|2.185874|1.897924|1.793413|1.894922|2.180624|3.596248|9.597827|8.862469|6.820947|5.682053|6.789375|8.837076|17.493269|6.250046|3.998672|7.571073|3.056784|2.607243|2.341011|2.731002|0.077436|0.104069|0.085185|0.085339|0.073989|0.103985|0.063132|0.049415|0.049289|0.062796|0.189127|0.174456|0.139969|0.201280|0.131415|0.127299|0.201925|0.173362|0.214214|0.500000|
|4.426853|4.111536|4.674550|8.618056|6.160139|4.472858|3.621512|4.129563|4.199893|3.781134|5.159798|2.577776|2.300019|2.000758|1.921610|2.069590|2.404999|3.836001|9.505852|8.858028|5.511036|4.844851|5.486489|8.811037|17.571138|5.602774|3.545767|6.373534|2.855220|2.389043|2.219899|2.632768|0.103541|0.157434|0.114627|0.112259|0.093220|0.096654|0.064946|0.051429|0.054168|0.070661|0.158946|0.216071|0.123709|0.139907|0.126897|0.106776|0.140222|0.213985|0.211103|0.302871|0.500000|
|2.329849|2.297880|2.349241|3.755616|2.718314|2.279703|2.064985|2.483783|2.466457|2.040556|2.794613|1.609876|1.483243|1.347813|1.317558|1.401370|1.555365|2.722275|4.299748|4.149073|4.659947|7.282715|9.024663|6.426869|4.410193|26.076751|9.410308|10.885683|7.492422|4.949603|4.082241|5.048012|0.061916|0.073378|0.059342|0.068547|0.056702|0.058056|0.041675|0.035391|0.037687|0.045553|0.082193|0.116300|0.112272|0.114830|0.216158|0.187918|0.181834|0.187127|0.158370|0.109709|0.104666|0.500000|
|1.922389|1.867685|1.878579|2.888576|2.088603|1.820345|1.683797|2.068872|2.055523|1.666154|2.287405|1.368002|1.277697|1.176193|1.152400|1.215469|1.328322|2.406939|3.184032|2.838458|3.076948|4.049747|4.800977|4.022193|3.065335|10.301193|8.810196|10.403642|17.550962|8.715493|7.099266|8.709447|0.052099|0.059393|0.049760|0.054989|0.047081|0.047397|0.035906|0.031136|0.032853|0.038599|0.062239|0.079020|0.077508|0.080646|0.115049|0.113873|0.119586|0.114303|0.112794|0.080354|0.077040|0.241759|0.500000|
|1.576090|1.544391|1.575871|2.392060|1.772055|1.588006|1.507984|1.865458|1.828215|1.453135|1.964290|1.224996|1.159650|1.072424|1.044796|1.090282|1.182247|2.193710|2.698909|2.301531|2.555998|3.156690|3.557056|2.952184|2.444940|6.369993|5.829222|8.881193|8.436801|17.579105|8.415003|6.165491|0.042565|0.047835|0.041540|0.044807|0.039511|0.043041|0.032814|0.028619|0.029407|0.034002|0.054304|0.062315|0.065652|0.070348|0.084842|0.094531|0.098702|0.079501|0.083609|0.067213|0.061594|0.128807|0.213678|0.500000|
|1.635314|1.583656|1.628361|2.480780|1.852269|1.661760|1.583473|1.952459|1.905066|1.512780|2.033840|1.272776|1.209966|1.115473|1.080518|1.122944|1.219368|2.264393|2.836057|2.414022|2.640412|3.195082|3.851528|3.234638|2.664694|6.699421|7.116693|12.756969|8.752155|17.605727|8.702779|7.124190|0.043863|0.049986|0.043464|0.045431|0.040369|0.045372|0.034418|0.029825|0.030152|0.034905|0.057489|0.064005|0.066173|0.074362|0.082873|0.093201|0.112782|0.083860|0.095587|0.075082|0.066978|0.123113|0.173910|0.299401|0.500000|
|1.559999|1.500922|1.498442|2.237975|1.622294|1.458061|1.372565|1.717632|1.706386|1.358148|1.864032|1.155059|1.093354|1.018536|0.998954|1.044015|1.124864|2.107907|2.407958|2.035097|2.147114|2.567372|2.926741|2.660601|2.201359|5.083779|4.555377|7.126663|7.042585|8.687425|17.562144|8.688609|0.042790|0.047305|0.041101|0.043524|0.038543|0.038650|0.030751|0.027186|0.028319|0.032408|0.047791|0.056265|0.055341|0.058111|0.071483|0.072709|0.078738|0.074258|0.077694|0.059555|0.057383|0.106346|0.188228|0.211909|0.172919|0.500000|
|1.522509|1.454157|1.463713|2.184090|1.598056|1.446597|1.372262|1.718149|1.698002|1.344395|1.833099|1.149828|1.095442|1.020026|0.995210|1.034166|1.112793|2.100636|2.375209|1.986370|2.081134|2.433854|2.845889|2.616731|2.193101|4.759094|4.502779|7.805157|6.146200|8.440943|17.587434|8.442084|0.041520|0.046224|0.040544|0.041680|0.037368|0.038815|0.030964|0.027323|0.027951|0.031871|0.047589|0.053985|0.053101|0.057463|0.065935|0.068603|0.079496|0.070894|0.078597|0.060646|0.057307|0.093844|0.141349|0.179510|0.212648|0.300533|0.500000|
|1.880388|1.763373|1.774332|2.687314|1.950635|1.730293|1.614885|2.001080|1.987142|1.596553|2.187332|1.332071|1.259398|1.163007|1.132856|1.183220|1.284812|2.373576|2.922207|2.514533|2.564416|3.050345|3.889843|3.722768|2.928409|6.724794|7.114060|12.618898|8.745842|7.123830|8.704566|17.602606|0.050937|0.058415|0.049824|0.050474|0.044611|0.045429|0.035596|0.030983|0.031869|0.036936|0.057801|0.068049|0.063400|0.070108|0.082048|0.082207|0.106935|0.099726|0.119569|0.080169|0.076451|0.125622|0.173788|0.141640|0.190242|0.172956|0.212750|0.500000|
|1.907238|1.792634|1.769733|2.662173|1.895720|1.673423|1.546432|1.925638|1.931934|1.559902|2.165305|1.300728|1.221786|1.132806|1.112683|1.169709|1.268102|2.336171|2.804536|2.426018|2.461091|2.966404|3.600181|3.494101|2.738715|6.402186|5.828675|8.817241|8.430728|6.164820|8.414759|17.577611|0.052433|0.059040|0.049860|0.052042|0.045417|0.043113|0.034266|0.030079|0.031705|0.036714|0.054680|0.067723|0.061955|0.065419|0.083626|0.079591|0.093261|0.100073|0.106782|0.072401|0.072365|0.132932|0.213409|0.135856|0.141638|0.211932|0.179546|0.299419|0.500000|
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