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8,9)(10,11)(13,14)(15,16)(19,20);10*(1,2);(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.4,18.1;10*8.3,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.3 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 8833 RIJ-COSX (HFX calculated with COS-X)) on IntName Cu_PAMFOB-solv_SP_att2 HFTyp RHF Charge 1 Mult 1 NEL 1060 Dim 5403 ENuc 41655.5152322916 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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7.6788 7.7004 7.7198 7.7296 7.7812 7.7898 7.8084 7.8257 7.8391 7.8654 7.8934 7.9208 7.9382 7.9405 7.9848 8.0079 8.0256 8.0460 8.0684 8.0905 8.1285 8.1492 8.1816 8.2395 8.2545 8.2706 8.2812 8.3072 8.3169 8.3253 8.3489 8.3828 8.4243 8.4442 8.4577 8.4863 8.5081 8.5271 8.5669 8.6004 8.6120 8.6275 8.6616 8.6802 8.6847 8.7190 8.7376 8.7654 8.8046 8.8294 8.8383 8.8759 8.9033 8.9224 8.9432 8.9635 8.9689 8.9904 9.0300 9.0378 9.0678 9.1224 9.1444 9.1611 9.1638 9.2358 9.2568 9.2720 9.2849 9.2926 9.3260 9.3554 9.3591 9.3926 9.4285 9.4488 9.4870 9.5137 9.5325 9.5567 9.5618 9.5860 9.6140 9.6341 9.6507 9.6734 9.7113 9.7304 9.7390 9.7906 9.8132 9.8252 9.8379 9.8571 9.9003 9.9159 9.9263 9.9481 9.9737 9.9866 9.9946 10.0491 10.0637 10.0993 10.1163 10.1476 10.1720 10.2042 10.2280 10.2366 10.2525 10.2856 10.3169 10.3448 10.3460 10.3673 10.3812 10.4186 10.4437 10.4725 10.4920 10.5038 10.5325 10.5638 10.5789 10.6223 10.6279 10.6384 10.6541 10.6638 10.6881 10.7031 10.7202 10.7326 10.7632 10.7945 10.8265 10.8323 10.8419 10.8659 10.8825 10.9189 10.9305 10.9689 10.9743 10.9900 11.0177 11.0231 11.0398 11.0632 11.0746 11.0906 11.1000 11.1449 11.1507 11.1611 11.1733 11.2052 11.2249 11.2444 11.2590 11.2934 11.2959 11.3187 11.3303 11.3541 11.3591 11.3795 11.4137 11.4227 11.4492 11.4629 11.4829 11.5013 11.5422 11.5640 11.5902 11.5949 11.5974 11.6187 11.6277 11.6447 11.6758 11.6991 11.7186 11.7392 11.7538 11.7739 11.7843 11.8026 11.8258 11.8474 11.8519 11.8697 11.9023 11.9037 11.9265 11.9564 11.9655 11.9888 12.0080 12.0178 12.0278 12.0485 12.0743 12.0892 12.1131 12.1398 12.1473 12.1647 12.1955 12.2184 12.2229 12.2552 12.2710 12.2763 12.2970 12.3179 12.3382 12.3660 12.3740 12.3999 12.4125 12.4304 12.4463 12.4665 12.4950 12.5078 12.5340 12.5456 12.5614 12.5867 12.6005 12.6073 12.6325 12.6427 12.6566 12.6611 12.6746 12.7021 12.7171 12.7385 12.7422 12.7711 12.7902 12.7966 12.8055 12.8320 12.8572 12.8776 12.9026 12.9261 12.9341 12.9472 12.9746 12.9809 13.0129 13.0206 13.0460 13.0602 13.0732 13.0963 13.1151 13.1224 13.1321 13.1486 13.1606 13.1678 13.1832 13.2066 13.2161 13.2354 13.2407 13.2592 13.2859 13.2959 13.3071 13.3240 13.3483 13.3573 13.3667 13.3779 13.3993 13.4042 13.4416 13.4625 13.4656 13.4853 13.5177 13.5307 13.5359 13.5463 13.5595 13.5721 13.5975 13.6100 13.6302 13.6546 13.6669 13.6896 13.7066 13.7132 13.7304 13.7327 13.7494 13.7733 13.7999 13.8052 13.8130 13.8307 13.8573 13.8812 13.8845 13.8927 13.9024 13.9234 13.9489 13.9652 13.9725 14.0133 14.0140 14.0255 14.0317 14.0531 14.0602 14.0765 14.0853 14.1088 14.1274 14.1322 14.1397 14.1523 14.1671 14.1793 14.1988 14.2149 14.2346 14.2524 14.2711 14.2893 14.3038 14.3108 14.3290 14.3356 14.3458 14.3832 14.4054 14.4359 14.4466 14.4536 14.4693 14.5097 14.5270 14.5396 14.5472 14.5656 14.5766 14.5877 14.6192 14.6425 14.6538 14.6771 14.7006 14.7088 14.7296 14.7509 14.7560 14.7712 14.7846 14.8100 14.8179 14.8506 14.8721 14.8906 14.9015 14.9188 14.9283 14.9572 14.9816 14.9952 15.0111 15.0438 15.0517 15.0733 15.1043 15.1090 15.1372 15.1457 15.1697 15.1785 15.1925 15.2314 15.2474 15.2780 15.2886 15.3130 15.3349 15.3473 15.3659 15.3881 15.3968 15.4058 15.4297 15.4516 15.4842 15.5054 15.5137 15.5172 15.5443 15.5982 15.6097 15.6331 15.6518 15.6552 15.6920 15.7177 15.7319 15.7666 15.7762 15.8014 15.8058 15.8550 15.8766 15.9039 15.9254 15.9351 15.9621 15.9859 15.9878 16.0021 16.0421 16.0535 16.0654 16.1122 16.1300 16.1744 16.1859 16.2066 16.2281 16.2462 16.2861 16.3244 16.3302 16.3386 16.3941 16.4156 16.4433 16.4621 16.4868 16.5086 16.5455 16.5654 16.5951 16.6226 16.6460 16.6619 16.6792 16.7118 16.7255 16.7621 16.7903 16.7996 16.8255 16.8548 16.8893 16.9011 16.9472 16.9740 16.9918 17.0047 17.0336 17.0799 17.1034 17.1103 17.1403 17.1446 17.1774 17.2083 17.2260 17.2512 17.2655 17.2802 17.3111 17.3207 17.3419 17.3917 17.4081 17.4380 17.4665 17.4990 17.5008 17.5156 17.5958 17.6073 17.6320 17.6507 17.6638 17.6890 17.6966 17.7157 17.7507 17.7662 17.7989 17.8198 17.8335 17.8677 17.8969 17.9384 17.9430 17.9777 17.9816 18.0328 18.0535 18.0814 18.0981 18.1221 18.1611 18.1674 18.1986 18.2442 18.2682 18.2914 18.3117 18.3490 18.3620 18.3930 18.4298 18.4491 18.4572 18.4767 18.5115 18.5509 18.5598 18.5735 18.6084 18.6444 18.6942 18.6980 18.7264 18.7370 18.7848 18.7979 18.8139 18.8468 18.8714 18.8844 18.9111 18.9265 18.9850 19.0020 19.0184 19.0313 19.0942 19.1098 19.1545 19.1852 19.1914 19.2132 19.2209 19.2314 19.2779 19.3046 19.3299 19.3492 19.3807 19.3865 19.4364 19.4488 19.4829 19.5112 19.5278 19.5348 19.5833 19.6051 19.6397 19.7168 19.7470 19.7669 19.7747 19.8088 19.8224 19.8610 19.9172 19.9294 19.9471 19.9554 20.0187 20.0420 20.0469 20.0913 20.1017 20.1304 20.1326 20.1695 20.2093 20.2248 20.2409 20.2499 20.3071 20.3486 20.3628 20.3753 20.4287 20.4553 20.4627 20.5202 20.5255 20.5488 20.5737 20.6137 20.6414 20.6743 20.6819 20.7126 20.7447 20.7740 20.8118 20.8886 20.8938 20.9104 20.9306 20.9542 20.9651 21.0136 21.0308 21.0332 21.0773 21.1242 21.1426 21.1452 21.1905 21.1992 21.2565 21.2770 21.2912 21.3090 21.3538 21.3694 21.3999 21.4458 21.4768 21.4819 21.5338 21.5735 21.5970 21.6105 21.6447 21.6531 21.6892 21.7268 21.7443 21.7621 21.7795 21.8159 21.8340 21.8482 21.9031 21.9268 21.9784 21.9913 22.0403 22.0524 22.0803 22.1002 22.1699 22.1794 22.2071 22.2140 22.2327 22.2701 22.2860 22.3154 22.3617 22.3781 22.3947 22.4143 22.4410 22.4712 22.5162 22.5357 22.5683 22.5969 22.6161 22.6295 22.6436 22.6674 22.7272 22.7389 22.7745 22.8082 22.8257 22.8558 22.8820 22.9273 22.9364 22.9810 22.9958 23.0182 23.0204 23.0430 23.0908 23.1020 23.1202 23.1581 23.2231 23.2680 23.2714 23.2853 23.3418 23.3479 23.3732 23.3918 23.4117 23.4551 23.4675 23.4916 23.5312 23.5424 23.5841 23.6283 23.6492 23.6765 23.7147 23.7247 23.7665 23.7987 23.8038 23.8122 23.8349 23.8589 23.9123 23.9301 23.9361 23.9803 23.9995 24.0224 24.0815 24.0981 24.1539 24.1836 24.2022 24.2127 24.2290 24.2855 24.3246 24.3384 24.3668 24.4450 24.4547 24.4843 24.4996 24.5528 24.6183 24.6249 24.6763 24.7204 24.7344 24.7632 24.7799 24.8405 24.8441 24.9024 24.9236 24.9504 24.9842 25.0057 25.0136 25.0293 25.0728 25.1339 25.1393 25.1719 25.1981 25.2285 25.2570 25.3074 25.3235 25.3649 25.3740 25.4166 25.4265 25.4733 25.4979 25.5134 25.5505 25.6068 25.6485 25.6629 25.6953 25.7105 25.7198 25.7728 25.7991 25.8026 25.8522 25.8624 25.9197 25.9490 25.9693 25.9915 26.0326 26.0497 26.0696 26.0979 26.1432 26.1834 26.2315 26.2581 26.2853 26.2908 26.3293 26.3461 26.3524 26.3958 26.4259 26.4447 26.4867 26.5255 26.5567 26.5655 26.5977 26.6157 26.6316 26.6755 26.7101 26.7551 26.7917 26.8009 26.8280 26.8784 26.8929 26.9168 26.9657 26.9964 27.0404 27.0613 27.1021 27.1366 27.1635 27.1871 27.2078 27.2461 27.2742 27.2980 27.3093 27.3403 27.3619 27.3833 27.4042 27.4394 27.4782 27.5130 27.5416 27.5850 27.6229 27.6475 27.6519 27.7153 27.7298 27.7620 27.8158 27.8256 27.8432 27.8726 27.8841 27.9347 27.9450 27.9978 28.0368 28.0633 28.0857 28.0890 28.1557 28.1950 28.2235 28.2493 28.2882 28.3282 28.3433 28.3716 28.3944 28.4266 28.4762 28.5018 28.5506 28.5550 28.5943 28.6330 28.6408 28.6868 28.7121 28.7824 28.7831 28.8087 28.8486 28.8737 28.8989 28.9392 28.9536 28.9673 28.9843 29.0170 29.0442 29.0672 29.1265 29.1461 29.1621 29.1924 29.2231 29.2324 29.2874 29.3095 29.3297 29.3564 29.3796 29.3982 29.4749 29.4922 29.4997 29.5149 29.5494 29.5627 29.6439 29.6515 29.6875 29.6991 29.7238 29.7635 29.7891 29.8127 29.8353 29.8755 29.8941 29.9056 29.9376 29.9678 29.9841 30.0077 30.0219 30.0690 30.0925 30.1077 30.1436 30.1802 30.2199 30.2419 30.2787 30.3048 30.3275 30.3541 30.3664 30.3936 30.4233 30.4302 30.4770 30.4983 30.5422 30.5601 30.6007 30.6081 30.6595 30.6675 30.6891 30.7084 30.7151 30.7442 30.7806 30.8015 30.8663 30.8730 30.8804 30.9210 30.9459 30.9697 31.0207 31.0498 31.0791 31.1046 31.1209 31.1360 31.1667 31.1914 31.2210 31.2489 31.2854 31.3198 31.3452 31.3586 31.3787 31.4473 31.4547 31.4935 31.5196 31.5298 31.5536 31.5739 31.6341 31.6466 31.6793 31.7252 31.7297 31.7697 31.7944 31.8153 31.8388 31.8581 31.8711 31.9080 31.9460 31.9573 31.9739 31.9902 32.0696 32.0879 32.0954 32.1208 32.1795 32.2085 32.2380 32.2538 32.2735 32.2954 32.3182 32.3654 32.3716 32.3869 32.4006 32.4314 32.4827 32.5207 32.5275 32.6009 32.6127 32.6434 32.6644 32.6757 32.7302 32.7589 32.8053 32.8244 32.8404 32.8573 32.8902 32.9310 32.9438 32.9966 33.0075 33.0492 33.0723 33.0868 33.1393 33.1763 33.2008 33.2090 33.2541 33.2958 33.3084 33.3463 33.3715 33.3868 33.4141 33.4324 33.4585 33.5003 33.5123 33.5347 33.5612 33.6212 33.6555 33.6590 33.7147 33.7471 33.7525 33.7636 33.7976 33.8227 33.8638 33.9095 33.9401 33.9588 33.9834 34.0024 34.0576 34.0866 34.1117 34.1228 34.1809 34.2366 34.2514 34.2800 34.3004 34.3226 34.3299 34.3597 34.3704 34.4128 34.4651 34.5065 34.5223 34.5621 34.5708 34.6171 34.6351 34.6553 34.6567 34.6875 34.7235 34.7483 34.7785 34.7858 34.8002 34.8457 34.8755 34.9385 34.9557 34.9757 34.9811 35.0251 35.0531 35.0978 35.1188 35.1299 35.1489 35.2118 35.2197 35.2434 35.3093 35.3264 35.3477 35.4073 35.4229 35.4470 35.4769 35.5273 35.5411 35.5657 35.5917 35.6128 35.6306 35.6472 35.6683 35.7181 35.7201 35.7887 35.8304 35.8465 35.8582 35.8874 35.9111 35.9297 35.9384 35.9536 35.9838 36.0336 36.0740 36.1234 36.1347 36.1595 36.1879 36.2147 36.2431 36.2922 36.3409 36.3669 36.3824 36.3867 36.4044 36.4316 36.5061 36.5248 36.5612 36.6165 36.6411 36.6773 36.7151 36.7452 36.7640 36.7701 36.7921 36.8732 36.8889 36.9081 36.9229 36.9694 37.0100 37.0348 37.0371 37.0501 37.0719 37.0831 37.0973 37.1332 37.1768 37.2125 37.2345 37.2660 37.2866 37.3099 37.3328 37.3452 37.3701 37.4248 37.4459 37.4562 37.5035 37.5501 37.5777 37.6059 37.6321 37.6386 37.6785 37.7163 37.7494 37.7565 37.7845 37.8036 37.8315 37.8516 37.8843 37.9130 37.9558 37.9813 38.0006 38.0430 38.0590 38.0810 38.1102 38.1927 38.2286 38.2470 38.2794 38.2870 38.3821 38.3879 38.4147 38.4397 38.4634 38.4954 38.5155 38.5455 38.5698 38.5834 38.6179 38.6541 38.7006 38.7274 38.7408 38.7620 38.7806 38.7968 38.8696 38.8837 38.9088 38.9473 38.9732 39.0160 39.0449 39.0653 39.0789 39.1236 39.1384 39.2122 39.2290 39.2755 39.3306 39.3484 39.3702 39.4129 39.4357 39.4640 39.4878 39.5068 39.5625 39.5829 39.6209 39.6423 39.6664 39.7274 39.7357 39.7948 39.7961 39.8314 39.8812 39.9061 39.9403 39.9595 40.0073 40.0122 40.0521 40.0934 40.1036 40.1363 40.1556 40.2563 40.2614 40.2924 40.3636 40.3741 40.4112 40.4254 40.4420 40.4987 40.5159 40.5779 40.5913 40.6036 40.6128 40.6804 40.7160 40.7707 40.7750 40.8018 40.8221 40.8571 40.8931 40.9590 40.9858 41.0280 41.0429 41.0819 41.1337 41.1594 41.1818 41.2074 41.2564 41.2729 41.2940 41.3722 41.4050 41.4365 41.4796 41.4995 41.5415 41.6443 41.6616 41.6997 41.7280 41.7702 41.7937 41.8107 41.8647 41.9388 41.9442 42.0113 42.0673 42.0878 42.1441 42.1513 42.2164 42.2239 42.2487 42.2943 42.3109 42.3505 42.3938 42.4122 42.4379 42.4899 42.5556 42.5956 42.6348 42.6931 42.7533 42.8294 42.8531 42.8977 42.9102 42.9505 42.9833 43.0394 43.0481 43.0717 43.1024 43.1332 43.1998 43.2701 43.2967 43.3087 43.3478 43.4069 43.4514 43.4688 43.4928 43.5700 43.6083 43.6354 43.6922 43.7093 43.7230 43.7807 43.8178 43.8744 43.9046 43.9418 43.9623 44.0270 44.0761 44.1015 44.1085 44.1387 44.1739 44.2341 44.2427 44.2624 44.2939 44.3531 44.3564 44.3941 44.4245 44.4516 44.5022 44.5154 44.5425 44.5603 44.5989 44.6382 44.6489 44.6994 44.7044 44.7336 44.7842 44.8040 44.8195 44.8395 44.8866 44.9064 44.9204 44.9273 44.9612 44.9891 45.0121 45.0432 45.0721 45.0793 45.1343 45.1563 45.1684 45.1921 45.2297 45.2585 45.2943 45.3038 45.3271 45.3576 45.3654 45.4099 45.4352 45.4621 45.4800 45.5282 45.5455 45.5473 45.5690 45.6093 45.6267 45.6442 45.6518 45.7126 45.7334 45.7553 45.7675 45.7864 45.8330 45.8346 45.8454 45.8850 45.9068 45.9223 45.9650 45.9877 46.0069 46.0487 46.0612 46.0927 46.1028 46.1448 46.1653 46.1827 46.2249 46.2380 46.2556 46.2599 46.3018 46.3270 46.3328 46.3855 46.4028 46.4216 46.4345 46.5168 46.5303 46.5419 46.5702 46.5964 46.6154 46.6490 46.6756 46.7022 46.7163 46.7713 46.7929 46.8248 46.8335 46.8973 46.9081 46.9268 46.9541 46.9709 46.9775 47.0067 47.0347 47.0741 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