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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 10723 RIJ-COSX (HFX calculated with COS-X)) on IntName Cu_JIQLAX-solv_SP HFTyp RHF Charge 1 Mult 1 NEL 1540 Dim 6703 ENuc 81734.0731851885 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 1.823e-06 Time for diagonalization 5.464 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 6.924 sec Total time needed 12.538 sec 1 1 wB97X-D4 def2-TZVP def2-TZVP/C VeryTightSCF pal nproc 68 end %maxcore 8000 2764.0615999999973 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32.2016 32.2153 32.2304 32.2640 32.3030 32.3105 32.3566 32.3630 32.3979 32.4092 32.4305 32.4566 32.4727 32.5048 32.5420 32.5506 32.5877 32.6342 32.6513 32.6783 32.6949 32.7293 32.7480 32.7726 32.7901 32.8049 32.8231 32.8475 32.8705 32.9121 32.9205 32.9313 32.9447 32.9640 33.0078 33.0467 33.0942 33.1157 33.1516 33.1551 33.1793 33.2054 33.2234 33.2504 33.2853 33.2941 33.3194 33.3767 33.4015 33.4252 33.4368 33.4539 33.5232 33.5310 33.5533 33.5673 33.5920 33.6153 33.6345 33.6765 33.7134 33.7223 33.7484 33.7719 33.7989 33.8140 33.8440 33.8860 33.9231 33.9414 33.9578 33.9918 33.9984 34.0272 34.0297 34.0896 34.1265 34.1409 34.1562 34.1677 34.2002 34.2278 34.2631 34.2893 34.2980 34.3083 34.3880 34.4132 34.4193 34.4519 34.4747 34.5095 34.5440 34.5492 34.5963 34.6071 34.6110 34.6251 34.6731 34.6914 34.7249 34.7583 34.8170 34.8276 34.8631 34.9025 34.9166 34.9326 34.9546 34.9896 34.9963 35.0600 35.0642 35.0891 35.1347 35.1404 35.1514 35.1638 35.2316 35.2484 35.2715 35.2940 35.3233 35.3666 35.3776 35.4146 35.4439 35.4575 35.4659 35.5434 35.5475 35.5726 35.5960 35.6009 35.6344 35.6913 35.7273 35.7462 35.7709 35.7857 35.8116 35.8511 35.8831 35.9182 35.9369 35.9642 35.9732 36.0389 36.0486 36.0678 36.1174 36.1197 36.1640 36.1763 36.1909 36.2271 36.2548 36.2774 36.2932 36.3240 36.3631 36.3978 36.4234 36.4343 36.4581 36.4892 36.4961 36.5260 36.5550 36.5795 36.6093 36.6161 36.6418 36.6697 36.6883 36.7201 36.7470 36.7593 36.7947 36.8169 36.8311 36.8789 36.9228 36.9343 36.9577 36.9824 36.9990 37.0221 37.0924 37.0970 37.1352 37.1547 37.1675 37.2043 37.2116 37.2467 37.2877 37.3097 37.3573 37.3691 37.3840 37.3952 37.4115 37.4559 37.4743 37.4777 37.5277 37.5454 37.5507 37.5895 37.6088 37.6481 37.6628 37.6744 37.7034 37.7175 37.7496 37.7637 37.7891 37.8351 37.8666 37.8988 37.9118 37.9457 37.9521 37.9968 37.9996 38.0188 38.0515 38.0936 38.1155 38.1516 38.1739 38.2298 38.2431 38.2562 38.2715 38.2844 38.3134 38.3391 38.3763 38.4225 38.4491 38.4583 38.4725 38.5000 38.5145 38.5422 38.5615 38.5832 38.6183 38.6294 38.6726 38.6926 38.7409 38.7662 38.7959 38.8107 38.8418 38.8522 38.8794 38.8926 38.9057 38.9368 38.9780 39.0139 39.0371 39.0423 39.0551 39.0993 39.1262 39.1437 39.1745 39.2079 39.2245 39.2419 39.2815 39.3041 39.3092 39.3249 39.3497 39.4036 39.4250 39.4470 39.4551 39.5162 39.5248 39.5390 39.5574 39.6025 39.6418 39.6652 39.6880 39.7182 39.7425 39.7738 39.8074 39.8232 39.8617 39.8961 39.9096 39.9354 39.9431 39.9965 40.0177 40.0550 40.0740 40.1049 40.1281 40.1657 40.1936 40.2112 40.2591 40.2774 40.3158 40.3525 40.3665 40.3941 40.4458 40.4766 40.5079 40.5290 40.5400 40.5671 40.5859 40.6334 40.6597 40.6654 40.6912 40.7037 40.7297 40.7345 40.7742 40.8226 40.8390 40.8575 40.8891 40.8977 40.9559 40.9596 40.9877 41.0370 41.0537 41.0746 41.1038 41.1262 41.1530 41.1807 41.2079 41.2592 41.2915 41.3058 41.3612 41.3863 41.4183 41.4651 41.5071 41.5108 41.5482 41.5691 41.5967 41.6183 41.6463 41.6911 41.6972 41.7163 41.7579 41.7757 41.8215 41.8463 41.8798 41.9192 41.9313 41.9538 41.9842 42.0200 42.0429 42.0556 42.0864 42.1250 42.1515 42.2066 42.2218 42.2310 42.2947 42.3109 42.3241 42.3851 42.3950 42.4665 42.4706 42.4832 42.4973 42.5439 42.5547 42.5734 42.5969 42.6305 42.6473 42.7214 42.7537 42.7968 42.8073 42.8286 42.8630 42.8905 42.9259 42.9435 42.9799 42.9928 43.0264 43.0594 43.0635 43.1045 43.1401 43.1483 43.1965 43.2103 43.2632 43.2807 43.3312 43.3496 43.3815 43.4019 43.4470 43.4575 43.4748 43.5042 43.5518 43.5705 43.6130 43.6249 43.6396 43.6736 43.6919 43.7338 43.7613 43.7776 43.7989 43.8410 43.8732 43.9033 43.9123 43.9528 44.0021 44.0102 44.0355 44.0554 44.0838 44.0968 44.1319 44.1400 44.1541 44.1722 44.1990 44.2391 44.2787 44.2939 44.3067 44.3218 44.3398 44.3607 44.4073 44.4462 44.4659 44.4755 44.5006 44.5148 44.5270 44.5382 44.5557 44.5744 44.6051 44.6193 44.6483 44.6562 44.6811 44.7174 44.7275 44.7351 44.7719 44.7914 44.8268 44.8516 44.8640 44.8918 44.9245 44.9441 44.9748 44.9795 45.0151 45.0341 45.0429 45.0984 45.1088 45.1391 45.1536 45.1659 45.1747 45.2095 45.2260 45.2596 45.2714 45.3224 45.3357 45.3442 45.3673 45.3771 45.3908 45.4182 45.4344 45.4697 45.4747 45.4983 45.5105 45.5281 45.5568 45.5668 45.5762 45.6481 45.6547 45.6618 45.6830 45.6930 45.7075 45.7476 45.7579 45.7691 45.8132 45.8311 45.8428 45.8679 45.8964 45.9019 45.9164 45.9750 46.0002 46.0121 46.0281 46.0547 46.0810 46.0982 46.1264 46.1552 46.1651 46.2086 46.2213 46.2675 46.2763 46.2935 46.2970 46.3334 46.3381 46.3787 46.3924 46.4197 46.4404 46.4669 46.4871 46.5088 46.5254 46.5535 46.5583 46.5824 46.6128 46.6248 46.6548 46.7116 46.7369 46.7484 46.7674 46.7903 46.8072 46.8274 46.8510 46.8601 46.8877 46.9173 46.9316 46.9571 46.9768 46.9884 47.0082 47.0191 47.0686 47.0818 47.1021 47.1302 47.1411 47.1933 47.2038 47.2507 47.2585 47.3209 47.3230 47.3417 47.3655 47.3833 47.3998 47.4505 47.4855 47.4945 47.5037 47.5326 47.5591 47.5661 47.5821 47.6127 47.6332 47.6517 47.6975 47.7119 47.7377 47.7737 47.7976 47.8150 47.8349 47.8597 47.8797 47.9118 47.9176 47.9447 47.9999 48.0178 48.0273 48.0697 48.1132 48.1360 48.1441 48.1507 48.1792 48.1945 48.2155 48.2517 48.2711 48.2865 48.3362 48.3710 48.3802 48.4027 48.4224 48.4581 48.4843 48.4953 48.5428 48.5625 48.5825 48.5970 48.6307 48.6453 48.6625 48.6777 48.6985 48.7360 48.7847 48.7965 48.8151 48.8265 48.8782 48.8869 48.9104 48.9230 48.9677 48.9842 49.0232 49.0404 49.0525 49.0713 49.1070 49.1332 49.1707 49.2001 49.2182 49.2323 49.2585 49.3012 49.3205 49.3334 49.3537 49.3706 49.4160 49.4387 49.4616 49.4716 49.5087 49.5408 49.5535 49.5705 49.5948 49.6150 49.6525 49.6647 49.6910 49.7394 49.7557 49.7724 49.7855 49.8135 49.8345 49.8466 49.8565 49.8918 49.9494 49.9609 49.9624 49.9970 50.0302 50.0553 50.0829 50.1160 50.1314 50.1656 50.1719 50.1955 50.2125 50.2497 50.2820 50.2985 50.3195 50.3583 50.3665 50.3982 50.4124 50.4662 50.4797 50.4954 50.5155 50.5337 50.5725 50.6016 50.6436 50.6612 50.6845 50.7384 50.7720 50.8256 50.8493 50.8690 50.8807 50.8959 50.9034 50.9191 50.9666 50.9816 51.0027 51.0454 51.0920 51.1112 51.1188 51.1433 51.1953 51.2134 51.2267 51.2603 51.3087 51.3134 51.3412 51.3788 51.4056 51.4122 51.4266 51.4887 51.5165 51.5488 51.5712 51.5938 51.6128 51.6306 51.6650 51.6890 51.7240 51.7526 51.7644 51.7834 51.8176 51.8262 51.8454 51.8673 51.8879 51.9173 51.9535 51.9629 51.9756 52.0097 52.0413 52.0833 52.1095 52.1190 52.1482 52.1768 52.1994 52.2306 52.2546 52.2673 52.2929 52.3153 52.3222 52.3712 52.3857 52.4077 52.4196 52.4413 52.4910 52.4963 52.5307 52.5471 52.5622 52.5774 52.6176 52.6664 52.6808 52.7163 52.7337 52.7599 52.7684 52.8013 52.8414 52.8543 52.8812 52.9011 52.9163 52.9545 52.9652 52.9895 52.9923 53.0232 53.0503 53.0625 53.0897 53.1386 53.1574 53.1796 53.2048 53.2267 53.2297 53.2731 53.2795 53.2957 53.3135 53.3381 53.3760 53.3973 53.4213 53.4458 53.4625 53.4732 53.4985 53.5402 53.5504 53.5749 53.5960 53.6056 53.6492 53.6937 53.7214 53.7495 53.7543 53.7904 53.8136 53.8218 53.8498 53.8842 53.8980 53.9080 53.9465 53.9585 53.9761 54.0011 54.0056 54.0336 54.0458 54.0700 54.0799 54.1165 54.1513 54.1676 54.1951 54.2051 54.2171 54.2586 54.2713 54.3052 54.3122 54.3487 54.3954 54.4113 54.4257 54.4506 54.4728 54.4898 54.5283 54.5512 54.5738 54.5927 54.6266 54.6392 54.6501 54.6803 54.7069 54.7272 54.7626 54.7852 54.7955 54.8213 54.8381 54.8689 54.8894 54.9340 54.9817 54.9914 54.9968 55.0282 55.0732 55.0826 55.0945 55.1070 55.1347 55.1466 55.1837 55.2073 55.2257 55.2266 55.2535 55.2918 55.3265 55.3588 55.3767 55.4108 55.4309 55.4442 55.4718 55.4948 55.5103 55.5530 55.5696 55.5849 55.6402 55.6461 55.6685 55.6759 55.6919 55.7139 55.7320 55.7786 55.7976 55.8146 55.8476 55.8679 55.8944 55.9228 55.9412 55.9512 55.9990 56.0052 56.0395 56.0735 56.0763 56.1024 56.1194 56.1379 56.1553 56.1761 56.1950 56.2359 56.2527 56.2625 56.2895 56.3409 56.3518 56.3608 56.4055 56.4483 56.4710 56.4807 56.5160 56.5240 56.5300 56.5598 56.5809 56.6005 56.6407 56.6686 56.6916 56.7167 56.7233 56.7469 56.7836 56.8026 56.8601 56.8793 56.9215 56.9619 56.9696 57.0128 57.0251 57.0506 57.0868 57.1149 57.1697 57.1927 57.2124 57.2393 57.2435 57.2738 57.3157 57.3301 57.3562 57.3739 57.3904 57.4137 57.4312 57.4742 57.4880 57.5048 57.5290 57.5491 57.5908 57.6117 57.6441 57.6576 57.6748 57.6960 57.7354 57.7423 57.7833 57.7865 57.7962 57.8247 57.8498 57.8621 57.9049 57.9195 57.9433 57.9700 57.9929 58.0132 58.0324 58.0772 58.0931 58.1111 58.1458 58.1541 58.1987 58.2254 58.2421 58.2717 58.2792 58.2984 58.3671 58.3722 58.4115 58.4173 58.4587 58.4712 58.4923 58.5100 58.5174 58.5507 58.5856 58.6020 58.6195 58.6462 58.6865 58.7074 58.7190 58.7598 58.7764 58.7997 58.8183 58.8319 58.8564 58.8739 58.8937 58.9079 58.9314 58.9524 58.9743 58.9992 59.0236 59.0396 59.0631 59.0894 59.1022 59.1243 59.1667 59.1788 59.2063 59.2389 59.2867 59.3165 59.3310 59.3649 59.3753 59.4223 59.4465 59.4749 59.4973 59.5076 59.5442 59.5621 59.5836 59.5920 59.6331 59.6720 59.6934 59.7297 59.7479 59.7874 59.8133 59.8502 59.8536 59.8717 59.8995 59.9087 59.9463 59.9708 59.9957 60.0043 60.0333 60.0893 60.0921 60.1304 60.1348 60.1685 60.2057 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97.0296 97.0740 97.0783 97.1222 97.1368 97.1615 97.1683 97.2378 97.2584 97.2899 97.2958 97.3353 97.3681 97.3970 97.4291 97.4453 97.4666 97.4918 97.5087 97.5498 97.5817 97.6105 97.6196 97.6626 97.7068 97.7160 97.7721 97.7863 97.8239 97.8451 97.8707 97.8849 97.8967 97.9261 97.9620 98.0023 98.0259 98.0541 98.0685 98.0772 98.1303 98.1432 98.1890 98.1995 98.2137 98.2439 98.2667 98.2970 98.3728 98.3951 98.4144 98.4380 98.4720 98.4899 98.4941 98.5283 98.5646 98.5740 98.5873 98.6059 98.6412 98.6634 98.6890 98.7317 98.7480 98.7825 98.7953 98.8502 98.8552 98.9503 98.9700 98.9915 99.0001 99.0370 99.0553 99.0840 99.1339 99.1592 99.2070 99.2135 99.2372 99.2743 99.2871 99.3363 99.3567 99.3826 99.4347 99.4527 99.4810 99.5052 99.5246 99.5535 99.5767 99.6069 99.6369 99.6636 99.7179 99.7480 99.7873 99.8112 99.8205 99.8513 99.8951 99.9280 99.9417 99.9469 99.9848 99.9997 100.0329 100.0578 100.0922 100.1155 100.1343 100.1836 100.2215 100.2548 100.2664 100.3324 100.3501 100.3640 100.3938 100.4124 100.4460 100.4779 100.4919 100.5305 100.5447 100.5528 100.5696 100.6139 100.6472 100.7041 100.7145 100.7386 100.7525 100.8060 100.8261 100.8637 100.9284 100.9601 100.9815 101.0118 101.0238 101.0803 101.0970 101.1090 101.1669 101.1852 101.2241 101.2641 101.2871 101.3291 101.3464 101.3967 101.4044 101.4504 101.4810 101.4935 101.5345 101.5549 101.6162 101.6534 101.7217 101.7463 101.7723 101.8310 101.8642 101.8955 101.9249 101.9891 102.0323 102.0791 102.0948 102.0982 102.1187 102.1728 102.1871 102.2409 102.2906 102.3492 102.3526 102.4090 102.4404 102.4617 102.4959 102.5761 102.5842 102.6264 102.6611 102.6769 102.7190 102.7455 102.7712 102.8109 102.8816 102.9142 102.9551 102.9720 103.0174 103.0624 103.1200 103.1590 103.1942 103.2003 103.2360 103.2398 103.2699 103.2799 103.3186 103.3641 103.3737 103.4567 103.4748 103.5062 103.5489 103.5791 103.6194 103.6574 103.7348 103.7424 103.7841 103.8058 103.8252 103.8932 103.9115 103.9920 104.0019 104.0129 104.0493 104.0617 104.0917 104.1156 104.1722 104.1850 104.2176 104.2741 104.2949 104.3178 104.3300 104.3792 104.4132 104.4356 104.5419 104.5636 104.5900 104.6153 104.6456 104.6752 104.7127 104.7384 104.7537 104.8266 104.8745 104.8822 104.9073 104.9480 104.9562 104.9809 105.0408 105.0883 105.1231 105.1384 105.1698 105.1956 105.2365 105.2454 105.2872 105.3053 105.3347 105.3670 105.4198 105.4787 105.4935 105.5253 105.5328 105.5441 105.5787 105.6130 105.6269 105.6803 105.7102 105.7339 105.7548 105.8069 105.8418 105.8869 105.9170 105.9496 105.9802 106.0535 106.0692 106.0843 106.1416 106.1748 106.2529 106.2721 106.3197 106.3712 106.3772 106.4227 106.4532 106.5136 106.5447 106.5701 106.6221 106.6479 106.6677 106.7042 106.7105 106.7628 106.7864 106.8096 106.8338 106.9185 106.9647 106.9965 107.0349 107.0460 107.0890 107.1049 107.1431 107.1782 107.1807 107.2022 107.2217 107.2716 107.2754 107.3118 107.3218 107.3704 107.4055 107.4482 107.4743 107.5035 107.5792 107.6127 107.6386 107.6763 107.6816 107.7028 107.7250 107.7444 107.8135 107.8370 107.8729 107.9510 107.9744 108.0445 108.0627 108.1237 108.1381 108.1551 108.1747 108.2204 108.2573 108.3056 108.3515 108.4229 108.4850 108.5548 108.5901 108.6428 108.6764 108.7435 108.7801 108.8026 108.8304 108.8344 108.9108 108.9339 108.9802 109.0186 109.0733 109.1290 109.1618 109.1855 109.2571 109.2647 109.3202 109.3538 109.3944 109.4234 109.4577 109.5102 109.5738 109.6015 109.7187 109.7764 109.8007 109.8415 109.8623 109.9322 110.0004 110.0311 110.0882 110.1272 110.1529 110.1810 110.2155 110.3016 110.3423 110.3873 110.4328 110.4537 110.4882 110.5440 110.5765 110.5991 110.6190 110.6590 110.6779 110.7609 110.7787 110.8031 110.8468 110.9144 110.9599 110.9801 111.0190 111.1029 111.1054 111.1609 111.2083 111.2638 111.2853 111.3007 111.3529 111.3904 111.4120 111.4262 111.4498 111.4952 111.5354 111.5889 111.6331 111.6514 111.7296 111.7521 111.7753 111.8402 111.8564 111.8905 111.9156 111.9770 111.9957 112.0452 112.0898 112.1340 112.1497 112.2166 112.2389 112.2782 112.3032 112.3953 112.4131 112.5025 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116.6934 116.7205 116.7867 116.8379 116.8555 116.9058 116.9297 116.9817 116.9901 117.0264 117.0569 117.0925 117.1579 117.1933 117.2344 117.2807 117.3182 117.3244 117.3722 117.3790 117.4418 117.4523 117.4914 117.5114 117.5430 117.6077 117.6575 117.6925 117.7099 117.7317 117.7529 117.8503 117.8764 117.8879 117.9409 117.9658 117.9963 118.0555 118.0933 118.1202 118.1641 118.1761 118.2188 118.2740 118.3008 118.3480 118.4096 118.4777 118.5187 118.6162 118.6481 118.6781 118.6975 118.7850 118.8322 118.8694 118.9201 118.9618 119.0197 119.0510 119.1188 119.2115 119.2571 119.2747 119.3002 119.3476 119.3761 119.4169 119.4689 119.4950 119.5156 119.5947 119.6094 119.6320 119.6579 119.6771 119.7199 119.7479 119.8154 119.8584 119.8896 119.9083 119.9259 119.9897 120.0160 120.0410 120.0618 120.1070 120.1163 120.1471 120.2247 120.2730 120.2846 120.3635 120.4124 120.4773 120.5239 120.5780 120.6119 120.6655 120.6860 120.7011 120.7814 120.8120 120.8471 120.8883 120.9149 120.9654 120.9819 121.0049 121.0593 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