Version2.2
2021-02-06T05:47:57Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
03-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC23CC4CC(C2)CC(C4)C3 C34998262
RHF
6-31G(d)
(6D,7F)
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC23CC4CC(C2)CC(C4)C3
C01[X(C24H41N5O3)]
213
C1
562
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC12CC3CC(C2)CC(C1)C3
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC12CC3CC(C2)CC(C1)C3
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(C)C
InChIKey=JAQFRNZOMROJQV-GWXFAVFMSA-N
InChI=1S/C24H41N5O3/c1-5-25-23(32)29-7-6-28(14-16(29)4)21(30)20(15(2)3)26-22(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h15-20H,5-14H2,1-4H3,(H,25,32)(H2,26,27,31)/t16-,17?,18?,19?,20-,24?/m1/s1
InChI=1/C24H41N5O3/c1-5-25-23(32)29-7-6-28(14-16(29)4)21(30)20(15(2)3)26-22(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h15-20H,5-14H2,1-4H3,(H,25,32)(H2,26,27,31)/t16-,17?,18?,19?,20-,24?/m1/s1/f/h25-27H
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC23CC4CC(C2)CC(C4)C3
C01[X(C24H41N5O3)]
213
C01
562
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC12CC3CC(C2)CC(C1)C3
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(C)C
InChIKey=JAQFRNZOMROJQV-ZDTLEVCVSA-N
InChI=1S/C24H41N5O3/c1-5-25-23(32)29-7-6-28(14-16(29)4)21(30)20(15(2)3)26-22(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h15-20H,5-14H2,1-4H3,(H,25,32)(H2,26,27,31)/t16-,17-,18+,19-,20-,24-/m1/s1
InChI=1/C24H41N5O3/c1-5-25-23(32)29-7-6-28(14-16(29)4)21(30)20(15(2)3)26-22(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h15-20H,5-14H2,1-4H3,(H,25,32)(H2,26,27,31)/t16-,17-,18+,19-,20-,24-/m1/s1/f/h25-27H
3433.9108548775
-1429.6471744
1-A
23606.1125
122
440
562
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14.85811
-0.0156 1.3331 2.0540
2.4488
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-187.6107 -191.2290 -200.0465 -12.2860 -23.7489 -0.3299
|XX|YY|ZZ|XY|XZ|YZ|
5.3513 1.7331 -7.0844 -12.2860 -23.7489 -0.3299
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23.3998 1.9974 -3.2267 -35.0078 62.1911 99.1786 -28.0755 11.3903 7.7567 -3.5519
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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|
8.7365 14.8388 23.1513 34.1799 38.4123 51.1801 59.8628 63.5817 77.0412 85.0610 87.1403 96.7562 106.9201 125.3965 143.5859 169.1126 182.4856 205.7733 218.9838 235.6164 257.0951 260.4054 273.0082 285.5921 289.0201 292.6916 315.1074 327.7408 336.9254 340.6755 355.5915 381.8117 388.0495 392.3111 412.4155 419.6047 427.8700 432.1670 435.1106 438.0329 448.8446 473.5333 481.9704 485.0242 495.6709 501.6049 528.9227 564.1693 599.4888 610.6546 616.8886 653.2168 696.2160 702.7636 704.1633 713.6929 729.7089 759.4233 788.2021 825.5270 838.6428 860.7432 863.0697 873.0192 875.1845 884.3971 887.9031 908.1521 940.3682 973.9036 979.8155 980.1966 986.6927 992.1281 1000.7904 1002.3405 1012.9973 1013.3614 1023.2830 1026.4397 1039.4535 1046.1734 1051.5716 1069.5257 1073.0046 1086.5284 1093.2202 1117.6659 1136.0786 1138.4576 1148.8661 1157.5908 1178.7076 1186.9228 1196.2481 1205.4787 1217.5015 1223.9145 1226.8939 1229.8970 1230.5798 1239.9976 1241.2117 1257.9741 1264.0190 1276.4585 1296.2356 1308.1075 1315.3617 1320.2972 1322.7769 1328.8025 1341.8570 1361.7686 1367.2894 1382.8899 1405.7747 1411.5539 1416.0456 1430.4437 1435.5573 1449.3523 1452.3129 1453.3461 1462.3781 1481.3449 1484.2671 1486.8345 1487.7205 1489.7175 1491.7573 1504.3709 1519.9191 1520.5719 1526.3868 1529.0327 1534.4784 1536.5609 1537.1382 1539.8810 1545.3053 1560.0668 1560.2355 1562.5505 1572.9503 1578.6804 1586.5471 1612.4633 1630.2468 1634.2435 1636.0116 1636.7148 1638.1973 1641.9346 1642.2709 1643.4789 1645.3271 1648.1803 1650.6242 1651.3621 1652.5168 1652.7621 1656.8601 1658.3475 1671.8691 1676.2983 1690.4879 1693.8480 1724.0278 1891.0976 1920.2928 1936.5374 3177.9939 3187.4554 3188.1340 3189.1690 3194.6823 3196.3369 3200.2704 3203.2925 3204.2334 3205.9817 3207.8378 3210.2820 3213.0809 3214.0143 3215.0236 3217.4997 3220.5584 3223.4572 3225.1920 3227.7699 3231.2980 3241.8125 3247.6375 3258.4559 3264.2147 3271.1665 3271.8860 3282.4703 3283.7356 3284.9980 3287.8937 3296.3035 3310.5476 3325.7130 3328.5269 3346.0395 3356.8064 3364.2046 3840.7481 3852.2908 3866.3224
4.8027 3.7889 4.0342 3.5788 4.0795 3.7222 2.9022 4.2049 3.3411 5.1901 4.6078 3.8478 4.6235 3.2780 3.8544 2.6888 3.6066 4.0029 1.6717 1.0750 2.4808 1.0988 3.2262 1.6930 2.1968 1.5719 3.7224 3.3242 2.0412 3.3982 2.6295 1.4789 2.4927 3.1132 3.3612 3.5025 2.7581 2.8866 4.2478 3.7085 3.2749 3.2244 2.5185 1.9208 1.9380 2.0036 2.7168 2.6660 1.7338 1.9663 2.4242 2.3168 4.0463 3.6179 3.5919 3.3696 3.1116 4.4689 4.2251 4.2513 3.3637 7.7004 1.5407 2.7348 3.0103 3.4173 2.3673 3.4291 3.5500 2.5456 1.5873 1.5583 1.5428 1.6715 1.7860 2.5868 1.9694 1.2497 2.0656 2.2119 2.3101 2.1046 1.5667 2.1418 2.0348 2.3911 2.2866 2.7024 1.6498 2.2935 1.8067 2.0875 2.1216 2.7267 1.9100 2.9860 1.7216 1.3129 1.3964 1.0541 2.0150 1.0536 2.2656 1.9581 2.7196 1.7783 2.0947 2.2268 2.9753 1.2938 1.1652 2.0215 1.7951 1.6142 1.7236 1.6474 1.8190 1.5224 1.1621 1.6046 1.4128 1.8188 1.8344 1.8799 1.2825 1.5171 1.3365 1.5729 1.7111 1.5958 1.5585 1.4735 1.5762 1.5879 1.3313 1.3670 1.3482 1.5537 1.5402 1.3906 1.5626 1.2961 1.2863 1.4463 1.3329 1.2487 1.4272 2.6831 1.0458 1.1009 1.0998 1.0590 1.0560 1.0575 1.0487 1.0891 1.0983 1.1025 1.0489 1.1034 1.0989 1.0770 1.0594 1.1313 1.0920 1.0961 1.5191 1.7979 2.0159 10.7116 7.0024 9.8049 1.0645 1.0652 1.0643 1.0664 1.0731 1.0792 1.0425 1.0747 1.0756 1.0400 1.0723 1.0714 1.0868 1.0400 1.0831 1.1016 1.0545 1.1002 1.0974 1.0873 1.1045 1.0724 1.0709 1.0978 1.1027 1.1023 1.1018 1.1031 1.1024 1.0938 1.1025 1.0941 1.0951 1.0896 1.0969 1.0980 1.0874 1.0957 1.0768 1.0774 1.0777
0.0002 0.0005 0.0013 0.0025 0.0035 0.0057 0.0061 0.0100 0.0117 0.0221 0.0206 0.0212 0.0311 0.0304 0.0468 0.0453 0.0708 0.0999 0.0472 0.0352 0.0966 0.0439 0.1417 0.0814 0.1081 0.0793 0.2178 0.2104 0.1365 0.2324 0.1959 0.1270 0.2211 0.2823 0.3368 0.3633 0.2975 0.3176 0.4738 0.4192 0.3887 0.4260 0.3447 0.2662 0.2805 0.2970 0.4478 0.4999 0.3671 0.4320 0.5435 0.5824 1.1556 1.0527 1.0493 1.0112 0.9762 1.5185 1.5465 1.7070 1.3939 3.3613 0.6762 1.2281 1.3585 1.5748 1.0996 1.6663 1.8496 1.4226 0.8979 0.8821 0.8849 0.9694 1.0540 1.5313 1.1907 0.7561 1.2744 1.3730 1.4706 1.3571 1.0207 1.4435 1.3803 1.6631 1.6101 1.9890 1.2546 1.7514 1.4050 1.6481 1.7367 2.2633 1.6104 2.5566 1.5036 1.1587 1.2384 0.9394 1.7979 0.9545 2.0565 1.8257 2.5602 1.7071 2.0737 2.2450 3.0330 1.3288 1.2012 2.1031 1.9043 1.7637 1.8985 1.8562 2.1179 1.7871 1.3730 1.9344 1.7154 2.2511 2.2796 2.3395 1.6160 1.9614 1.7348 2.0488 2.2314 2.0866 2.0434 1.9648 2.1454 2.1631 1.8274 1.8830 1.8704 2.1614 2.1441 1.9428 2.1985 1.8586 1.8449 2.0805 1.9430 1.8335 2.1166 4.1102 1.6376 1.7323 1.7344 1.6714 1.6697 1.6797 1.6664 1.7333 1.7518 1.7645 1.6838 1.7728 1.7680 1.7334 1.7134 1.8331 1.7983 1.8147 2.5577 3.0392 3.5303 22.5701 15.2137 21.6643 6.3343 6.3763 6.3736 6.3901 6.4527 6.4960 6.2910 6.4974 6.5064 6.2981 6.5010 6.5059 6.6105 6.3299 6.5960 6.7192 6.4437 6.7351 6.7256 6.6742 6.7948 6.6403 6.6547 6.8677 6.9223 6.9493 6.9496 7.0026 7.0035 6.9543 7.0222 7.0041 7.0712 7.1008 7.1600 7.2427 7.2195 7.3067 9.3587 9.4204 9.4920
0.1840 0.5001 0.6404 0.4013 3.3625 0.4905 0.3407 1.5177 0.7547 7.6955 4.2079 0.6413 7.1959 4.4810 1.3481 1.3164 8.5950 0.7256 1.8455 0.4598 0.1570 0.6592 0.7188 3.1441 0.2711 3.8134 20.6641 15.0557 0.1250 12.3733 2.5392 36.5356 5.7670 15.8243 9.9773 19.4789 1.7814 9.3501 1.6237 9.1933 11.4447 5.6562 0.6093 1.5317 0.5082 1.5879 17.1719 21.5968 66.0787 45.7816 29.4159 52.8671 18.1686 0.2717 2.0111 23.2647 39.2637 15.4930 1.0476 2.9297 2.8093 37.9440 12.8835 1.7318 7.6370 2.9301 22.2655 3.0474 16.2836 8.8226 1.0287 0.0369 0.1634 7.9060 11.4754 2.1461 0.9683 0.7609 3.1572 12.7440 14.1519 0.1044 0.6173 1.1087 0.3069 1.1529 6.8753 0.7619 0.1931 4.7104 0.0288 5.0101 10.9630 23.0151 52.8214 101.1356 0.7252 3.0909 4.6984 1.2862 3.2073 0.5962 8.6861 3.5932 50.6276 11.3450 15.4253 16.1889 83.5393 4.9198 1.4489 25.3079 10.2334 493.0287 103.0906 73.3228 86.3903 5.7724 57.9020 16.2069 88.9518 0.1250 0.5960 3.9555 6.3225 154.7535 0.0170 3.0400 23.6362 9.2200 27.6835 7.0952 1.4826 0.0537 22.3311 18.4464 13.8638 13.8566 0.1730 12.6471 23.3889 22.4294 8.3229 7.3697 2.5295 4.2676 8.5410 569.2484 2.0868 1.2935 0.2054 14.4848 11.0862 1.1960 7.3594 4.8845 18.3348 6.7614 10.2232 3.8208 5.1738 4.0048 6.3148 7.8776 3.5260 2.8950 107.7966 410.6843 769.4424 418.1430 135.3375 328.8986 22.4975 13.4964 13.2837 7.4343 32.8210 43.0909 32.2093 33.1901 48.8126 30.9258 11.3549 44.4643 97.7026 24.8392 142.1550 16.9648 34.0607 52.0298 84.4808 91.5438 111.2354 12.2133 63.1484 30.6648 24.5105 54.2373 39.3151 50.3844 26.9260 9.4712 59.6305 19.4339 28.9770 36.0392 23.9845 10.4304 11.0429 3.7069 55.2320 23.2792 32.1918
0.2646 0.2030 0.1290 0.1976 0.1397 0.5810 0.1738 0.2463 0.6348 0.3446 0.1821 0.2305 0.5617 0.0703 0.3742 0.0891 0.2168 1.5512 0.1943 0.0586 0.2111 0.2064 0.3503 0.4045 0.2049 0.0946 0.4371 0.7675 0.0329 1.5829 0.2957 0.9258 0.4464 0.7015 0.8354 0.8916 0.7860 0.8350 0.7509 0.4917 0.2768 1.4670 0.4005 0.3350 0.3944 0.5103 0.8764 1.2770 4.0934 1.3104 2.0083 1.7118 5.4330 2.2675 2.2686 1.5725 5.4318 0.9384 27.3811 7.5652 3.8254 0.4594 0.4349 0.1812 1.4477 1.0698 1.1829 5.5582 1.9735 0.9420 0.0766 0.0634 0.0887 3.9014 6.2382 2.1827 3.7805 0.9640 8.7447 4.7899 7.1121 6.5618 4.9014 17.1229 9.1481 5.7523 14.1336 2.8002 0.0499 7.4703 0.0189 5.7367 2.5238 3.4830 0.7661 3.5284 4.7615 2.2961 3.7888 0.2399 5.1137 0.2511 1.4946 6.4803 2.6602 2.4042 3.4278 2.5022 3.8814 21.9667 27.6347 6.3702 5.1781 2.4610 4.3647 9.6374 2.8235 16.9541 8.2952 8.2781 9.9806 0.0101 0.0699 0.1366 3.1110 16.4434 0.0139 1.5231 3.0012 1.1256 4.2706 2.8552 0.6777 0.1685 2.9964 2.9646 1.6086 1.3599 1.1860 1.7303 0.3289 1.0180 4.3447 11.3913 3.3793 1.8733 5.8225 12.1025 27.7847 26.6657 28.0364 24.4560 14.2154 1.5587 13.8343 11.8404 4.1383 0.3744 14.5400 0.9844 0.8634 6.8143 13.4414 18.7892 3.8988 0.9889 6.7373 1.5466 2.9775 9.8899 6.8501 5.4858 30.3223 44.2525 47.5454 50.0087 55.8525 66.3623 68.5943 49.3274 21.5800 26.3291 44.1549 134.0960 94.6411 219.8406 55.3257 8.9884 132.1802 139.8224 125.2724 339.6978 166.3500 68.8781 37.3982 79.0401 34.5436 87.0517 79.1453 89.7369 46.0165 36.8294 48.3192 68.7509 32.4537 28.8661 58.7448 34.8773 81.1170 39.9893 15.4703 33.4227 44.7720
0.7392 0.7439 0.7476 0.7193 0.7320 0.7000 0.6836 0.7107 0.5743 0.6636 0.7368 0.5003 0.7373 0.6923 0.3023 0.5715 0.4018 0.1189 0.3700 0.7153 0.5949 0.1201 0.7421 0.2043 0.7356 0.0968 0.7108 0.4121 0.6892 0.4479 0.7464 0.5710 0.3338 0.6757 0.3248 0.6975 0.2865 0.2632 0.7499 0.7334 0.3297 0.5340 0.6048 0.5681 0.7119 0.4307 0.5354 0.7313 0.1211 0.5014 0.2353 0.3202 0.1114 0.7485 0.7487 0.4783 0.0726 0.2587 0.0083 0.0225 0.0238 0.6057 0.6059 0.5944 0.5508 0.4174 0.7499 0.1734 0.2097 0.4112 0.4367 0.7443 0.7496 0.2105 0.4962 0.4889 0.7497 0.7492 0.6366 0.6797 0.5920 0.7414 0.7209 0.7074 0.7485 0.7485 0.6429 0.5669 0.3598 0.3698 0.7468 0.4615 0.2757 0.3242 0.5314 0.2491 0.7477 0.7500 0.7341 0.5810 0.4715 0.7455 0.6452 0.1404 0.3370 0.2586 0.2486 0.7341 0.7388 0.7488 0.7498 0.7251 0.5922 0.6922 0.3551 0.7418 0.5541 0.7493 0.7412 0.6764 0.7169 0.6466 0.7120 0.1990 0.7466 0.7486 0.7500 0.7447 0.6266 0.7393 0.3659 0.7069 0.5577 0.6215 0.7500 0.4115 0.6368 0.6757 0.7447 0.3391 0.4412 0.6540 0.6890 0.5463 0.5738 0.6978 0.6974 0.6904 0.7468 0.7493 0.7495 0.7457 0.7179 0.5447 0.7334 0.7420 0.7424 0.2894 0.7500 0.2024 0.4720 0.7040 0.7286 0.6863 0.7467 0.1032 0.3212 0.4718 0.6186 0.4188 0.1770 0.1768 0.3799 0.5281 0.6017 0.5205 0.6183 0.7404 0.0740 0.2358 0.6905 0.0848 0.7431 0.1680 0.7454 0.0293 0.6550 0.3739 0.0244 0.2234 0.1358 0.0476 0.7497 0.1408 0.1890 0.6881 0.7032 0.7136 0.7198 0.5961 0.7399 0.4273 0.7363 0.3995 0.3227 0.6443 0.4601 0.6503 0.1659 0.3730 0.1375 0.1947 0.1354
0.8501 0.8532 0.8556 0.8367 0.8453 0.8235 0.8120 0.8309 0.7296 0.7978 0.8485 0.6670 0.8488 0.8182 0.4643 0.7273 0.5733 0.2125 0.5402 0.8340 0.7460 0.2144 0.8520 0.3393 0.8477 0.1765 0.8310 0.5836 0.8160 0.6187 0.8548 0.7269 0.5005 0.8065 0.4903 0.8218 0.4453 0.4168 0.8571 0.8462 0.4959 0.6962 0.7538 0.7246 0.8317 0.6021 0.6974 0.8448 0.2161 0.6679 0.3810 0.4851 0.2005 0.8562 0.8563 0.6471 0.1354 0.4110 0.0165 0.0440 0.0465 0.7544 0.7546 0.7456 0.7104 0.5889 0.8571 0.2956 0.3467 0.5828 0.6079 0.8534 0.8569 0.3477 0.6632 0.6567 0.8569 0.8566 0.7780 0.8093 0.7437 0.8515 0.8378 0.8286 0.8562 0.8562 0.7826 0.7236 0.5292 0.5400 0.8551 0.6316 0.4323 0.4896 0.6940 0.3988 0.8557 0.8571 0.8467 0.7350 0.6409 0.8542 0.7844 0.2462 0.5041 0.4109 0.3983 0.8467 0.8498 0.8563 0.8570 0.8406 0.7438 0.8181 0.5241 0.8518 0.7131 0.8567 0.8514 0.8069 0.8351 0.7854 0.8318 0.3319 0.8549 0.8562 0.8571 0.8537 0.7704 0.8501 0.5358 0.8283 0.7161 0.7666 0.8571 0.5831 0.7781 0.8065 0.8537 0.5065 0.6123 0.7908 0.8158 0.7066 0.7292 0.8220 0.8217 0.8169 0.8551 0.8567 0.8568 0.8543 0.8358 0.7052 0.8462 0.8519 0.8522 0.4489 0.8571 0.3367 0.6413 0.8263 0.8430 0.8140 0.8550 0.1871 0.4862 0.6411 0.7644 0.5904 0.3007 0.3005 0.5506 0.6912 0.7513 0.6847 0.7641 0.8509 0.1378 0.3816 0.8169 0.1563 0.8526 0.2876 0.8541 0.0570 0.7916 0.5443 0.0477 0.3652 0.2392 0.0909 0.8569 0.2469 0.3179 0.8152 0.8258 0.8328 0.8371 0.7469 0.8505 0.5988 0.8481 0.5710 0.4880 0.7837 0.6302 0.7881 0.2845 0.5433 0.2418 0.3260 0.2385
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 70 71 72 73
6 6 7 6 8 7 6 6 7 6 6 1 6 6 8 6 1 6 6 6 7 6 8 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
6632.4766 37480.9601 38598.0250
0.99999 -0.00051 -0.00419 0.00040 0.99963 -0.02705 0.00421 0.02705 0.99963
1
0.01306 0.00231 0.00224
0.27211 0.04815 0.04676
12.57 21.35 33.31 49.18 55.27 73.64 86.13 91.48 110.85 122.38 125.38 139.21 153.83 180.42 206.59 243.32 262.56 296.06 315.07 339.00 369.90 374.67 392.80 410.90 415.84 421.12 453.37 471.55 484.76 490.16 511.62 549.34 558.32 564.45 593.37 603.72 615.61 621.79 626.03 630.23 645.79 681.31 693.45 697.84 713.16 721.70 761.00 811.71 862.53 878.60 887.57 939.83 1001.70 1011.12 1013.13 1026.84 1049.89 1092.64 1134.05 1187.75 1206.62 1238.42 1241.76 1256.08 1259.20 1272.45 1277.49 1306.63 1352.98 1401.23 1409.74 1410.28 1419.63 1427.45 1439.91 1442.14 1457.48 1458.00 1472.28 1476.82 1495.54 1505.21 1512.98 1538.81 1543.81 1563.27 1572.90 1608.07 1634.56 1637.99 1652.96 1665.51 1695.90 1707.72 1721.13 1734.41 1751.71 1760.94 1765.23 1769.55 1770.53 1784.08 1785.83 1809.94 1818.64 1836.54 1864.99 1882.08 1892.51 1899.61 1903.18 1911.85 1930.63 1959.28 1967.22 1989.67 2022.60 2030.91 2037.37 2058.09 2065.45 2085.29 2089.55 2091.04 2104.04 2131.32 2135.53 2139.22 2140.50 2143.37 2146.31 2164.45 2186.82 2187.76 2196.13 2199.94 2207.77 2210.77 2211.60 2215.55 2223.35 2244.59 2244.83 2248.16 2263.12 2271.37 2282.69 2319.97 2345.56 2351.31 2353.86 2354.87 2357.00 2362.38 2362.86 2364.60 2367.26 2371.36 2374.88 2375.94 2377.60 2377.96 2383.85 2385.99 2405.45 2411.82 2432.24 2437.07 2480.49 2720.87 2762.87 2786.25 4572.42 4586.04 4587.01 4588.50 4596.44 4598.82 4604.48 4608.82 4610.18 4612.69 4615.36 4618.88 4622.91 4624.25 4625.70 4629.26 4633.67 4637.84 4640.33 4644.04 4649.12 4664.25 4672.63 4688.19 4696.48 4706.48 4707.51 4722.74 4724.56 4726.38 4730.55 4742.65 4763.14 4784.96 4789.01 4814.20 4829.70 4840.34 5525.98 5542.59 5562.78
0.700983
0.730852
0.731796
0.636727
-1428.946192
-1428.916323
-1428.915379
-1429.010448
3.188630D-04
MUNgauss
RevisionA2.1
retrievium
06-Feb-2021
DUDE CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC23CC4CC(C2)CC(C4)C3 C34998262
RHF
6-31G(d)
(6D,10F)
C1
447.320940
|X|Y|Z|
49.079199 42.243354 139.329926
66.104865
21
|36.858105|
|12.515533|36.858105|
|7.804155|13.101065|53.358707|
|5.117632|7.814795|18.954224|36.858105|
|4.529965|6.974411|11.540042|15.855332|73.516695|
|4.013702|5.196813|11.192343|13.705667|14.797539|53.358707|
|3.814202|4.464920|9.127592|7.788928|9.811303|17.743335|36.858105|
|3.293575|3.788128|6.881164|5.949386|8.754044|10.508838|12.448590|36.858105|
|2.757835|3.211213|5.531553|5.078863|8.205398|9.086698|7.766757|13.098746|53.358707|
|2.812385|3.426371|5.857054|5.949735|10.381808|10.513827|6.640805|7.783173|17.715414|36.858105|
|3.114727|3.892145|7.051174|7.715189|12.111515|17.610133|7.921422|6.644429|10.585848|12.464523|36.858105|
|2.826549|3.375522|6.000380|5.781883|8.885791|12.779124|7.567373|6.127318|9.894398|9.004477|17.543925|0.500000|
|2.904924|3.675844|6.112084|6.378145|11.835305|10.257443|5.019179|4.392700|6.789220|7.479104|12.486135|0.250492|36.858105|
|2.321713|2.618512|4.306594|3.735392|6.231468|6.275673|5.302913|7.593436|19.152398|7.828753|5.402239|0.154479|3.985392|36.858105|
|2.087134|2.357979|3.783875|3.292938|5.684288|5.387534|4.197729|5.286703|11.568852|6.994917|4.919763|0.142307|3.932230|15.764188|73.516695|
|2.188364|2.382545|3.847938|3.146370|5.180996|5.079543|4.562933|6.402157|10.400717|4.954039|3.961776|0.114728|3.081899|12.411660|14.302499|36.858105|
|2.313922|2.485866|4.075754|3.254713|5.198746|5.342751|5.146488|7.016907|9.606079|4.608702|3.963016|0.117134|3.035600|8.804831|10.713685|17.687983|0.500000|
|2.167540|2.336980|3.669996|2.944365|4.961310|4.472152|3.902539|5.549578|8.072249|4.236262|3.366088|0.092633|2.721127|7.501175|10.262444|12.287354|0.246054|36.858105|
|1.946771|2.114263|3.237704|2.627374|4.589104|3.892221|3.179600|4.227754|6.619019|3.892799|3.035431|0.082461|2.565012|6.194331|10.155599|7.420431|0.152177|12.437268|36.858105|
|2.020392|2.115002|3.263400|2.522128|4.217948|3.764288|3.303556|4.294673|5.723354|3.226052|2.747848|0.076686|2.281960|4.902256|7.267199|7.533206|0.198383|12.445651|7.553261|36.858105|
|1.891776|2.038860|3.224645|2.608578|4.357300|4.156098|3.554769|4.405882|7.110225|3.947073|3.315054|0.098670|2.715512|7.895507|12.873673|13.175517|0.260392|7.651892|6.342287|6.258177|53.358707|
|1.801954|1.911805|3.014308|2.385909|3.937205|3.802805|3.281895|3.797994|5.693095|3.304784|2.962519|0.090239|2.464224|5.479246|9.039813|7.797406|0.216521|5.396604|4.481647|5.267208|18.880824|36.858105|
|1.889994|1.979103|3.138493|2.435394|3.949157|3.889134|3.472615|3.926621|5.475742|3.152708|2.919429|0.089150|2.406281|4.856862|7.565629|6.882067|0.232924|5.027622|3.934306|5.288921|11.453117|15.772822|73.516695|
|1.610733|1.706096|2.650581|2.095779|3.505173|3.294451|2.735498|3.052163|4.622384|2.857477|2.603267|0.079385|2.243465|4.295715|7.741331|5.253718|0.140229|4.091518|3.755915|4.031226|11.340593|14.011655|14.935393|53.358707|
|1.489467|1.558791|2.398169|1.866419|3.117072|2.899863|2.389315|2.573648|3.760674|2.393945|2.252259|0.068657|1.979651|3.284237|5.860008|3.856147|0.108223|3.205981|2.958642|3.300722|7.033202|7.588291|11.706347|17.710262|36.858105|
|1.351987|1.418709|2.157992|1.685544|2.852537|2.587348|2.074673|2.218216|3.284459|2.161254|2.034123|0.061523|1.832947|2.838218|5.262606|3.161545|0.085904|2.726395|2.642541|2.753240|5.583429|5.104624|7.778765|10.759517|12.377955|36.858105|
|1.252769|1.303110|1.965801|1.518269|2.568700|2.307445|1.840020|1.931062|2.798598|1.867687|1.790220|0.053926|1.633315|2.341292|4.279868|2.575046|0.071432|2.279851|2.200730|2.340456|4.276996|3.804269|6.283657|6.854180|7.539359|12.402504|36.858105|
|1.278666|1.326923|2.008656|1.545023|2.595451|2.362097|1.883628|1.933981|2.776843|1.864029|1.824565|0.055585|1.667385|2.280999|4.129299|2.469320|0.069998|2.152562|2.038801|2.191181|3.982201|3.569032|6.157457|6.062203|6.432754|7.601078|12.403394|36.858105|
|1.392458|1.438674|2.196855|1.679765|2.788249|2.591216|2.108495|2.154666|3.044866|2.005750|1.975839|0.060645|1.774518|2.491970|4.396054|2.758549|0.080537|2.364431|2.171996|2.436957|4.416261|4.169387|7.637428|6.781369|7.560194|6.501011|7.603251|12.406157|36.858105|
|1.531890|1.598269|2.474203|1.914421|3.161610|3.006534|2.483119|2.575906|3.701940|2.382941|2.318850|0.072088|2.039179|3.117899|5.481877|3.517760|0.103153|2.872557|2.592333|2.911442|5.898221|6.091899|10.904655|10.457761|12.375444|7.629257|6.478190|7.586896|12.393818|36.858105|
|1.355981|1.387000|2.103026|1.590696|2.641519|2.423157|1.987649|2.050765|2.843256|1.858396|1.817924|0.054941|1.629587|2.311741|4.013961|2.625409|0.077207|2.324636|2.125577|2.484308|4.138394|3.877323|7.376841|6.007820|6.456741|5.386740|6.480583|7.594498|12.397106|7.590584|36.858105|
|1.324497|1.359112|2.052717|1.560540|2.611762|2.362583|1.935046|2.045513|2.864120|1.860625|1.782674|0.053297|1.596753|2.372267|4.148100|2.750377|0.079047|2.484898|2.309042|2.705672|4.466265|4.176933|7.582070|6.762390|7.554716|6.492679|7.598517|6.474826|7.588987|6.465182|12.397843|36.858105|
|1.225579|1.263895|1.896991|1.450984|2.451724|2.185479|1.757220|1.854239|2.638307|1.746232|1.669577|0.049777|1.517685|2.188700|3.922910|2.464054|0.069028|2.242669|2.151252|2.380617|4.019990|3.575036|6.130021|6.051768|6.434044|7.595918|12.401643|7.596504|6.477153|5.364818|7.594112|12.403926|36.858105|
|1.442629|1.491071|2.273191|1.742993|2.910594|2.664089|2.212000|2.395004|3.389737|2.149398|2.021994|0.060556|1.781004|2.892269|5.021692|3.501238|0.100084|3.097715|2.836126|3.407925|6.020246|6.117553|10.748679|10.393202|12.365840|7.618712|6.476972|5.364391|6.469398|7.573752|7.594241|12.393226|7.589652|36.858105|
|17.563894|8.847077|7.668692|4.178007|7.004220|4.552050|3.157992|2.821425|3.307991|2.497092|2.718882|0.068798|2.603601|2.083265|3.372771|1.970812|0.057316|1.971311|1.797870|1.849216|2.346283|1.642775|3.045801|2.016533|1.376133|1.258340|1.170851|1.192303|1.290491|1.409904|1.260115|1.234250|1.147645|1.337364|0.500000|
|17.561880|8.811498|9.597261|4.810191|7.476967|5.337213|3.957762|3.517334|3.892890|2.826601|3.042218|0.077176|2.752034|2.413196|3.806172|2.315896|0.068549|2.326283|2.062486|2.189022|2.697477|1.886325|3.542825|2.275346|1.542804|1.391323|1.287097|1.309130|1.432274|1.579346|1.404428|1.376554|1.266307|1.505466|0.300805|0.500000|
|17.525164|8.778916|9.520565|4.692427|7.174111|5.309208|3.747315|3.127001|3.583903|2.671252|3.028266|0.078133|2.832230|2.237184|3.586237|2.119212|0.062827|2.065805|1.847533|1.940849|2.518435|1.784689|3.350333|2.178659|1.491428|1.351961|1.258864|1.294242|1.414446|1.549646|1.374989|1.332078|1.230385|1.443004|0.302131|0.300860|0.500000|
|8.848978|17.641480|12.590784|7.222678|13.258182|6.528567|4.162418|3.787667|4.428230|3.496750|3.771862|0.089281|3.576789|2.654592|4.260056|2.407042|0.068740|2.412118|2.208689|2.165595|2.788426|1.896777|3.460614|2.303559|1.537238|1.403855|1.284973|1.298487|1.401087|1.558801|1.354548|1.338486|1.248349|1.473807|0.212108|0.211701|0.172837|0.500000|
|8.834103|17.531056|12.327739|6.820839|11.789015|6.449855|3.903130|3.304957|3.981985|3.211171|3.735873|0.090484|3.752321|2.422040|3.953785|2.185113|0.062849|2.123368|1.949765|1.922558|2.588169|1.790328|3.273701|2.199738|1.483801|1.361359|1.254909|1.281647|1.381579|1.527030|1.325521|1.295322|1.212057|1.412710|0.213484|0.172936|0.209725|0.303968|0.500000|
|7.301087|9.119027|26.031277|9.483045|11.056981|10.586670|6.945663|4.815629|5.241139|3.954161|4.907512|0.123165|4.214198|3.059706|4.775360|2.780563|0.083432|2.601892|2.270989|2.350477|3.205169|2.241677|4.204200|2.683359|1.799079|1.610481|1.474031|1.519070|1.673482|1.880549|1.599629|1.546315|1.422265|1.704958|0.145491|0.184519|0.212722|0.180939|0.205078|0.500000|
|3.290593|3.709537|7.039126|5.768351|7.853195|12.496715|17.572924|8.854350|9.466756|5.856922|7.218278|0.232360|4.747209|5.292659|7.579007|4.651945|0.150958|3.744547|3.048586|3.234304|5.116697|3.593857|6.873682|4.064656|2.619023|2.246134|1.988840|2.063407|2.340084|2.791944|2.174765|2.086185|1.883414|2.386940|0.077221|0.093795|0.092607|0.095217|0.093558|0.157415|0.500000|
|4.497615|5.020082|10.604121|7.298375|9.078082|12.340753|17.658233|8.893223|7.681005|4.949399|5.682341|0.150573|4.129453|4.250500|6.145515|3.943738|0.125485|3.554371|2.895662|3.152954|4.275687|2.968461|5.709165|3.394090|2.223135|1.931023|1.736031|1.781129|2.001521|2.316594|1.914913|1.857761|1.677823|2.101093|0.099818|0.133961|0.123938|0.125745|0.116760|0.242490|0.302531|0.500000|
|3.034363|3.319844|5.770753|4.594992|6.926227|7.653982|8.894003|17.687126|12.357422|5.638487|4.981534|0.136993|3.573564|7.185199|8.792104|7.573339|0.267686|6.500534|4.474565|5.231127|6.719338|4.333639|8.323014|4.546688|2.806847|2.360666|2.049957|2.047258|2.316688|2.794241|2.233277|2.234645|1.990341|2.653578|0.072847|0.091779|0.081024|0.091647|0.080746|0.116366|0.215788|0.214819|0.500000|
|3.598772|4.204350|7.444218|6.356373|9.733319|9.415934|8.866207|17.515912|12.444433|6.922628|5.758831|0.138033|4.132620|6.026520|8.079727|5.276781|0.151837|5.250582|4.178201|4.116107|5.152946|3.257207|5.930859|3.655109|2.294970|2.010506|1.766433|1.756920|1.935970|2.270482|1.863822|1.873710|1.710278|2.171747|0.085688|0.108740|0.091588|0.121968|0.098962|0.135668|0.173964|0.216639|0.303069|0.500000|
|2.440099|2.909956|4.763623|4.568906|8.267138|7.622626|4.985622|5.684611|12.535969|17.699758|8.821089|0.214326|6.902729|7.716473|15.093481|4.761412|0.118160|4.016893|3.903925|3.067803|5.504647|3.342598|5.487162|4.039581|2.462512|2.260890|1.935485|1.920480|2.037998|2.428788|1.868780|1.881220|1.788058|2.175007|0.061226|0.067799|0.064910|0.082508|0.077390|0.091021|0.131893|0.109159|0.127429|0.142279|0.500000|
|2.967850|3.703456|6.140350|6.374136|12.407694|9.447821|5.779565|6.923129|12.391894|17.557595|8.853042|0.175223|6.711299|6.141541|9.916696|4.324690|0.111466|4.040493|3.828329|3.102449|4.712192|2.909883|4.967559|3.457780|2.156215|1.964406|1.714003|1.700414|1.818952|2.126559|1.707007|1.719559|1.618711|1.972076|0.073732|0.082862|0.076419|0.109279|0.095648|0.109845|0.134142|0.128967|0.141453|0.202622|0.300994|0.500000|
|2.973584|3.860092|6.122025|6.475412|14.199451|8.794666|4.445961|4.097247|6.227569|6.868434|8.734900|0.174603|17.664649|3.678381|6.472213|2.884651|0.077991|2.638881|2.533813|2.211496|3.445506|2.275943|3.940535|2.827323|1.835725|1.710221|1.528495|1.547514|1.637657|1.867120|1.518762|1.499894|1.430012|1.669886|0.075029|0.077782|0.078738|0.108065|0.110683|0.112019|0.112078|0.105518|0.092740|0.113111|0.175771|0.200178|0.500000|
|3.029769|3.827641|6.325705|6.224418|10.933363|9.620161|4.728650|3.894683|5.635132|5.476039|8.834804|0.211235|17.563155|3.393586|5.881806|2.748576|0.076808|2.438592|2.278818|2.096961|3.338487|2.279934|4.016945|2.843295|1.875490|1.737458|1.566836|1.615357|1.723634|1.958614|1.583432|1.536749|1.458831|1.695950|0.075278|0.078061|0.083834|0.099677|0.112333|0.125358|0.127253|0.112653|0.090519|0.101903|0.139913|0.140022|0.301489|0.500000|
|2.494237|3.039270|4.890390|4.715322|8.710912|7.585926|4.223633|3.878452|6.299999|6.702530|8.920294|0.225727|17.547594|3.956578|7.329798|3.034398|0.081709|2.644150|2.540610|2.217428|3.749930|2.499982|4.267098|3.152192|2.039054|1.910429|1.694962|1.729600|1.822290|2.098346|1.655900|1.624446|1.558122|1.810503|0.062981|0.066280|0.067996|0.082806|0.086106|0.095651|0.116318|0.097493|0.090587|0.099889|0.200930|0.160281|0.300448|0.301611|0.500000|
|2.432564|2.641181|4.174034|3.350015|5.626979|4.996271|4.414767|6.781042|8.985083|4.638831|3.639200|0.096973|2.897636|7.066463|9.335404|8.901872|0.212929|17.512136|8.938852|8.936990|7.646102|4.336767|7.548709|4.633580|2.773825|2.390376|2.042613|1.958238|2.151253|2.568119|2.114717|2.220125|2.010082|2.688225|0.061036|0.073338|0.063544|0.076621|0.065599|0.080877|0.111849|0.112752|0.218589|0.192859|0.116128|0.127766|0.079036|0.071919|0.076424|0.500000|
|1.771557|1.909791|2.909776|2.345494|4.089335|3.495983|2.837449|3.600443|5.647999|3.419971|2.752253|0.076352|2.365755|5.422243|9.574635|6.683380|0.139621|8.783400|17.562500|6.856011|9.498139|4.900498|7.278658|5.799525|3.284969|2.964972|2.421197|2.195116|2.313938|2.773502|2.266270|2.515447|2.365329|3.143471|0.045642|0.051833|0.047121|0.054927|0.049386|0.057318|0.077499|0.072019|0.106525|0.096417|0.097881|0.091491|0.064364|0.058875|0.066105|0.173940|0.500000|
|1.909099|2.055610|3.090534|2.470342|4.356200|3.559673|2.877844|3.739654|5.531524|3.396535|2.716567|0.072864|2.340826|4.723982|7.794102|5.439362|0.123331|8.822692|17.548542|6.932889|6.468430|3.679959|5.968757|4.318738|2.604411|2.356735|2.006050|1.858915|1.971817|2.301058|1.956072|2.128126|1.988414|2.561783|0.049364|0.056492|0.049998|0.060228|0.052531|0.059879|0.075654|0.074554|0.109518|0.107094|0.093282|0.095990|0.065159|0.058307|0.063890|0.215554|0.301923|0.500000|
|1.989299|2.199945|3.374970|2.807319|4.994531|4.158432|3.290239|4.378759|7.385358|4.517621|3.350478|0.089531|2.845521|6.938063|12.235499|6.749474|0.138586|8.713278|17.574197|5.473947|7.786719|4.066034|6.312881|4.764086|2.769555|2.521130|2.103771|1.966109|2.075514|2.472415|1.998827|2.142276|2.022984|2.588037|0.051056|0.057963|0.052242|0.064228|0.056682|0.065074|0.086784|0.081584|0.121281|0.121132|0.129713|0.124936|0.078779|0.068881|0.078847|0.211975|0.301660|0.301719|0.500000|
|2.134018|2.204865|3.431605|2.603160|4.267855|3.909414|3.546755|4.522765|5.640726|3.156399|2.776110|0.078139|2.283180|4.596816|6.665277|6.910946|0.216181|8.744904|5.479642|17.553459|7.642999|5.204032|10.305737|5.310881|3.297082|2.689894|2.323739|2.216794|2.520011|3.004736|2.593461|2.766375|2.379218|3.452637|0.053843|0.064810|0.057325|0.062027|0.055298|0.069551|0.097298|0.096154|0.162578|0.118184|0.081775|0.083627|0.060979|0.058958|0.061065|0.212865|0.139793|0.141397|0.122191|0.500000|
|1.976286|2.053900|3.109050|2.379168|4.029702|3.456741|2.964945|3.779191|4.968363|2.922290|2.501697|0.068720|2.117609|4.065110|6.231870|5.478128|0.144268|8.806385|6.928797|17.543413|6.420728|4.081568|7.271055|4.540887|2.831043|2.436063|2.111738|1.973377|2.164970|2.516924|2.226519|2.429071|2.167350|2.963368|0.050689|0.059786|0.052335|0.059020|0.051786|0.061689|0.079183|0.080037|0.122877|0.105521|0.077154|0.080264|0.057801|0.054237|0.056949|0.214759|0.170670|0.209317|0.141155|0.301135|0.500000|
|1.829463|1.911591|2.931543|2.269458|3.815058|3.403673|2.931881|3.648269|5.051867|2.932243|2.529390|0.071669|2.134124|4.477174|7.003238|6.787150|0.174817|8.782569|6.830153|17.572845|9.370186|6.057015|10.326884|6.401278|3.800820|3.133666|2.620997|2.399166|2.660222|3.198179|2.741058|3.083402|2.696079|4.030750|0.046782|0.054512|0.049206|0.054063|0.048824|0.059074|0.081677|0.077298|0.119577|0.095479|0.079452|0.077401|0.057162|0.054683|0.058415|0.173891|0.203011|0.169742|0.139487|0.302126|0.301452|0.500000|
|1.812778|1.971880|3.098313|2.541868|4.315503|4.035130|3.316571|4.028302|6.876348|4.038651|3.333620|0.099163|2.787104|7.842735|15.671970|9.275773|0.186735|6.307966|6.149440|5.002002|25.998837|9.372809|10.918975|10.631282|4.882470|4.175408|3.141760|2.896818|3.102102|4.081687|2.844960|3.072288|2.873482|4.014880|0.046119|0.052271|0.049181|0.055229|0.051554|0.062463|0.096902|0.080640|0.118531|0.097747|0.120747|0.097858|0.072254|0.069186|0.080202|0.136104|0.196007|0.127307|0.167205|0.123193|0.112343|0.150838|0.500000|
|1.550571|1.651232|2.546930|2.029058|3.438000|3.159569|2.570802|2.896142|4.491686|2.831013|2.533370|0.076332|2.213128|4.239543|8.052212|4.978526|0.125179|4.033002|3.943858|3.867531|10.865981|9.485681|10.892655|26.062929|9.082697|7.828625|4.826058|4.072954|4.222055|5.820858|3.780398|4.352533|4.191858|6.180459|0.039803|0.044573|0.042591|0.045798|0.043594|0.052172|0.076658|0.064874|0.086295|0.071854|0.083325|0.070431|0.057367|0.056799|0.064035|0.092556|0.129273|0.091905|0.103247|0.100149|0.090705|0.125937|0.242623|0.500000|
|1.317333|1.383323|2.092622|1.636676|2.789894|2.490008|1.988762|2.157933|3.209039|2.113148|1.958990|0.058486|1.770866|2.794892|5.226006|3.136398|0.083313|2.784728|2.773951|2.829767|5.587490|4.838009|7.197571|9.827579|8.804805|17.487910|8.807906|5.511851|4.855299|5.522303|4.457950|5.739583|6.930546|6.952129|0.034165|0.037730|0.036402|0.038258|0.036826|0.043090|0.058974|0.051497|0.063719|0.054914|0.061618|0.053867|0.046312|0.046371|0.051214|0.067156|0.088517|0.069008|0.072967|0.075184|0.070176|0.091056|0.117881|0.227527|0.500000|
|1.363493|1.441107|2.197242|1.731017|2.938338|2.672282|2.116943|2.247306|3.386750|2.261134|2.134526|0.065078|1.937005|2.933482|5.579596|3.147561|0.084597|2.667214|2.609767|2.609354|5.524775|4.835584|7.238139|9.881813|8.818087|17.513256|8.789775|6.923912|5.744466|6.966458|4.458114|4.851751|5.506454|5.522032|0.035236|0.038766|0.037894|0.039574|0.038587|0.045512|0.063948|0.054203|0.065462|0.056350|0.066620|0.056635|0.049932|0.050889|0.056743|0.065461|0.080731|0.064195|0.070626|0.070557|0.064221|0.080823|0.119523|0.211911|0.301978|0.500000|
|1.182519|1.231907|1.847415|1.429245|2.434465|2.157924|1.700245|1.781227|2.593893|1.755399|1.682015|0.050395|1.552879|2.158063|3.993522|2.329901|0.063911|2.090557|2.054626|2.126357|3.817229|3.253054|5.328383|5.691114|5.500010|8.855484|17.529699|8.814819|5.516279|4.860267|4.849574|5.514412|8.814594|4.859632|0.030819|0.033643|0.032967|0.033815|0.033082|0.038357|0.050701|0.044563|0.052007|0.045599|0.050843|0.044988|0.040536|0.041390|0.044969|0.052353|0.062824|0.052365|0.055027|0.058146|0.053928|0.065664|0.079378|0.116936|0.213935|0.213362|0.500000|
|1.207044|1.246111|1.873516|1.431979|2.410140|2.170485|1.721628|1.755874|2.497170|1.690243|1.664553|0.050383|1.534030|2.022580|3.646882|2.176724|0.061861|1.931556|1.836096|1.978339|3.429082|2.996748|5.261153|4.871749|4.818951|5.511381|8.801970|17.513948|8.785858|5.501293|6.915905|5.723248|6.930476|4.443822|0.031377|0.034291|0.034004|0.033846|0.033511|0.039399|0.052088|0.045591|0.051483|0.044665|0.048180|0.043159|0.039716|0.041519|0.044071|0.049274|0.054579|0.047007|0.049225|0.055764|0.050075|0.059757|0.069159|0.092501|0.123238|0.141346|0.212300|0.500000|
|1.286321|1.342762|2.036178|1.576278|2.653478|2.420322|1.910191|1.947146|2.827746|1.920712|1.890789|0.058004|1.740319|2.319729|4.257798|2.451715|0.069006|2.114497|2.015184|2.108504|3.939469|3.453606|5.852401|5.848981|5.685996|6.914348|8.793463|17.512838|8.794889|6.909769|5.506620|4.840472|5.507626|4.439253|0.033308|0.036401|0.036197|0.036454|0.036182|0.042770|0.058369|0.049804|0.056616|0.048994|0.055434|0.048406|0.044650|0.046861|0.050593|0.053680|0.060033|0.050811|0.054668|0.058980|0.052750|0.063462|0.081156|0.111501|0.141283|0.207313|0.213008|0.302830|0.500000|
|1.403168|1.445543|2.208418|1.680262|2.776871|2.595286|2.104377|2.106852|2.949629|1.961925|1.967460|0.060727|1.775501|2.367023|4.154000|2.570629|0.075889|2.203246|2.013537|2.252000|3.985378|3.654296|6.856424|5.612647|5.507184|4.869164|5.518222|8.824989|17.528686|8.849998|8.821291|5.512287|4.852628|4.852560|0.036095|0.039950|0.039845|0.038868|0.038686|0.047061|0.065398|0.055744|0.062542|0.052524|0.055097|0.049376|0.045313|0.048362|0.050565|0.056523|0.058756|0.051000|0.053876|0.065289|0.055897|0.067001|0.077886|0.098749|0.106949|0.128463|0.123438|0.212287|0.212989|0.500000|
|1.549727|1.631553|2.535853|1.983311|3.281535|3.145134|2.559525|2.624194|3.853310|2.520445|2.473155|0.078091|2.186962|3.247774|5.845349|3.501258|0.101039|2.804585|2.561348|2.743860|5.833299|5.659337|9.572436|9.661969|8.845065|6.995598|5.749549|6.930746|8.779792|17.519356|5.502649|4.845720|4.455616|5.511748|0.039586|0.044073|0.043591|0.044119|0.043543|0.053535|0.080728|0.065402|0.077512|0.063840|0.072303|0.061749|0.055098|0.058300|0.063307|0.070206|0.075690|0.062731|0.069237|0.077829|0.066146|0.082274|0.116715|0.159379|0.142427|0.210944|0.128728|0.141336|0.207758|0.212397|0.500000|
|1.647483|1.711323|2.672320|2.053302|3.349412|3.250953|2.750092|2.835297|3.980694|2.512384|2.464669|0.076981|2.130306|3.310092|5.619566|3.821316|0.117340|3.072634|2.678401|3.148280|6.174788|6.594681|13.670202|9.467309|8.829066|5.534152|4.846905|5.508107|8.788370|17.609718|6.900339|5.702613|4.440170|6.893060|0.041863|0.047409|0.046438|0.046146|0.045146|0.056832|0.087133|0.071648|0.087090|0.068593|0.069872|0.062062|0.053977|0.057028|0.060150|0.076804|0.078193|0.066024|0.070456|0.092916|0.074677|0.094697|0.113497|0.143626|0.123531|0.142369|0.106881|0.123031|0.141419|0.213405|0.302672|0.500000|
|1.272941|1.296656|1.951254|1.469081|2.447971|2.218959|1.801904|1.843811|2.546313|1.686185|1.659766|0.049907|1.504238|2.044413|3.565382|2.283370|0.066770|2.055165|1.899578|2.190030|3.528770|3.175522|5.977978|4.841772|4.827297|4.452387|5.717730|6.915567|8.791760|5.504855|17.509749|8.793090|6.913715|5.506477|0.033002|0.036534|0.035929|0.035152|0.034547|0.041247|0.054437|0.048517|0.055305|0.046956|0.047101|0.043305|0.039080|0.040811|0.042457|0.052495|0.055995|0.049045|0.049893|0.063332|0.055361|0.066438|0.068214|0.087794|0.106038|0.106021|0.127614|0.207258|0.141306|0.212648|0.122994|0.141098|0.500000|
|1.431515|1.455778|2.215161|1.663048|2.740658|2.537594|2.109985|2.167635|2.953113|1.911130|1.879009|0.056795|1.669387|2.377594|4.050798|2.734548|0.082341|2.420409|2.166735|2.621954|4.213394|3.979436|8.045713|5.772949|5.723219|4.462226|4.847978|5.509044|8.797762|6.925711|17.523006|8.798770|5.508921|6.929086|0.036827|0.041364|0.040430|0.039364|0.038477|0.047042|0.064386|0.056936|0.066357|0.054546|0.052790|0.048768|0.043167|0.045189|0.046732|0.061526|0.063416|0.055496|0.056292|0.077736|0.064988|0.079609|0.078737|0.099133|0.106236|0.106267|0.106705|0.141270|0.123130|0.212914|0.141169|0.206933|0.302695|0.500000|
|1.290226|1.315230|1.974391|1.490226|2.496870|2.235422|1.832369|1.940197|2.682714|1.744334|1.670522|0.049501|1.499457|2.198074|3.811290|2.559087|0.073780|2.376020|2.208757|2.645132|4.048171|3.662491|6.787006|5.593793|5.503099|4.863488|5.516041|4.851968|5.511834|4.849488|8.819888|17.528721|8.823157|8.844153|0.033490|0.037376|0.036013|0.036037|0.034755|0.041276|0.054371|0.049343|0.059073|0.049848|0.048679|0.045184|0.039354|0.040165|0.042129|0.059356|0.066504|0.057359|0.056521|0.075522|0.066967|0.083675|0.076842|0.102478|0.128341|0.106877|0.123414|0.127954|0.106665|0.123413|0.106762|0.127630|0.212679|0.212864|0.500000|
|1.197663|1.236413|1.848421|1.416246|2.406078|2.120612|1.699885|1.813636|2.590483|1.715315|1.622744|0.047988|1.477944|2.160658|3.892006|2.442934|0.067437|2.267347|2.212672|2.422774|4.002863|3.463004|5.812267|5.833012|5.687550|6.907505|8.791596|5.507324|4.842005|4.440055|5.506309|8.793772|17.510492|6.912007|0.031230|0.034425|0.033251|0.034090|0.032904|0.038287|0.050125|0.045082|0.054017|0.046810|0.048915|0.044443|0.038916|0.039287|0.042140|0.056119|0.068439|0.057138|0.057473|0.066249|0.061801|0.077162|0.080027|0.117087|0.207507|0.141140|0.212980|0.141533|0.123090|0.106681|0.106103|0.105726|0.141268|0.123127|0.212920|0.500000|
|1.161483|1.192784|1.780742|1.355183|2.292255|2.029337|1.622262|1.694731|2.393641|1.599817|1.542904|0.045885|1.413632|1.956531|3.500519|2.173006|0.061177|1.996720|1.918083|2.116356|3.453372|3.000224|5.243428|4.866138|4.819238|5.509623|8.802158|6.929909|5.722681|4.443089|6.913440|8.786813|17.514576|5.502776|0.030302|0.033275|0.032472|0.032672|0.031863|0.037155|0.048203|0.043286|0.050284|0.043651|0.045384|0.041384|0.037068|0.037961|0.040264|0.050350|0.057939|0.049710|0.050388|0.059094|0.054140|0.065573|0.068740|0.094305|0.141494|0.123124|0.212345|0.208221|0.141538|0.127915|0.106070|0.105756|0.207114|0.141234|0.212355|0.302879|0.500000|
|1.535924|1.579251|2.419555|1.842220|3.049881|2.822616|2.388542|2.595157|3.593344|2.238315|2.110728|0.063157|1.835874|3.039208|5.118436|3.800817|0.112825|3.360980|2.957472|3.826883|6.320499|6.631298|13.368959|9.421529|8.827066|5.529817|4.845636|4.439731|5.705638|6.894737|6.901571|8.782573|5.507058|17.596347|0.039384|0.044802|0.042713|0.043268|0.041304|0.050597|0.071760|0.063507|0.081586|0.065046|0.061993|0.057052|0.047773|0.048643|0.051329|0.081134|0.089314|0.074326|0.074032|0.111673|0.090904|0.125487|0.111623|0.150684|0.142123|0.123578|0.106858|0.105764|0.105714|0.127722|0.141156|0.205885|0.141103|0.207025|0.213100|0.141388|0.123006|0.500000|
|1.401705|1.450980|2.198519|1.689950|2.845207|2.559458|2.110443|2.321882|3.309130|2.102668|1.948654|0.057666|1.723986|2.848298|4.990595|3.472449|0.096236|3.189582|3.003841|3.566467|6.035052|5.690338|9.389914|9.564383|8.826948|6.974229|5.745033|4.453358|4.846307|5.508122|5.504894|8.785604|6.934084|17.504413|0.036229|0.040696|0.038717|0.040110|0.038157|0.045451|0.062294|0.055686|0.071202|0.059210|0.059363|0.054089|0.045275|0.045349|0.048701|0.075866|0.094867|0.075869|0.075124|0.097199|0.087174|0.121365|0.113270|0.176537|0.210047|0.142228|0.128648|0.106059|0.106030|0.106783|0.123582|0.141057|0.123043|0.141241|0.212560|0.207922|0.141421|0.302533|0.500000|
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