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Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange ( int64 range ) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on functions 2986 RIJ-COSX (HFX calculated with COS-X)) on IntName Nidppf_2PyOTf-B2_ts_sps HFTyp RHF Charge 0 Mult 1 NEL 430 Dim 4225 ENuc 10423.3108037421 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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0 1 wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) pal nprocs 10 maxcore 3500 807.9790316 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Epsilon 2.2706 Refrac 1.5011 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C H Fe P Ni O S F N 1.8500 1.2000 1.9400 2.1200 1.8400 2.2940 2.4900 1.7300 1.8900 Element-dependent radii Solvent: BENZENE Soln 1.5011 Soln25 1.4972 Sola 0.0000 Solb 0.1400 Solg 40.6200 Solc 1.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 6437 Cavity Volume 5098.1956 Cavity Surface-area 2444.8178 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.9s -5976.68560860270009 10423.31080374205158 -16401.51682871295634 -29022.33398565364769 12620.81715694068953 -0.02851763813185 -11941.91280200807159 5965.22719340537060 2.00192086819593 215.000515240579 215.000515240579 430.001030481158 0 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 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C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C C C H C C H H H O S O O C F F F N -0.302025 -0.338227 -0.222687 -0.372476 -0.265422 0.173426 0.185518 0.142381 0.162699 -0.312247 -0.349526 -0.487149 0.164283 -0.240846 0.170713 -0.120205 0.143813 0.146599 2.031453 -0.149530 -0.619023 0.472782 -0.159398 -0.150941 -0.055165 0.127583 -0.220037 0.124531 -0.118508 0.131669 0.134503 0.127175 -0.002409 -0.223782 -0.144022 -0.086293 0.138930 -0.123436 0.096637 -0.140141 0.139558 0.122750 0.123167 0.146324 -0.132809 -0.042624 -0.137475 0.118782 -0.126146 0.075248 -0.141109 0.128226 0.130513 0.126399 0.444764 -0.270752 -0.313134 -0.145686 0.142055 -0.021083 0.176479 -0.106009 0.138359 0.138553 0.130654 0.317675 -0.171086 0.060316 -0.150014 0.167155 -0.110855 -0.097934 0.281156 0.131146 0.125510 -0.347958 0.927094 -0.535741 -0.573474 0.743322 -0.270835 -0.250673 -0.258216 -0.302794 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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0.038913 -0.073613 0.081498 -0.013878 0.012924 -0.299281 0.022580 0.001523 -0.020223 -0.059081 -0.157897 -0.073220 -0.071209 -1.177927 0.281484 0.308052 0.335054 0.314537 0 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 74 75 76 77 78 79 80 81 82 83 C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C C C H C C H H H O S O O C F F F N 6.3020 6.3382 6.2227 6.3725 6.2654 0.8266 0.8145 0.8576 0.8373 6.3122 6.3495 6.4871 0.8357 6.2408 0.8293 6.1202 0.8562 0.8534 23.9685 15.1495 15.6190 5.5272 6.1594 6.1509 6.0552 0.8724 6.2200 0.8755 6.1185 0.8683 0.8655 0.8728 6.0024 6.2238 6.1440 6.0863 0.8611 6.1234 0.9034 6.1401 0.8604 0.8772 0.8768 5.8537 6.1328 6.0426 6.1375 0.8812 6.1261 0.9248 6.1411 0.8718 0.8695 0.8736 5.5552 6.2708 6.3131 6.1457 0.8579 6.0211 0.8235 6.1060 0.8616 0.8614 0.8693 27.6823 6.1711 5.9397 6.1500 0.8328 6.1109 6.0979 0.7188 0.8689 0.8745 8.3480 15.0729 8.5357 8.5735 5.2567 9.2708 9.2507 9.2582 7.3028 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 26.0000 15.0000 15.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 28.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 16.0000 8.0000 8.0000 6.0000 9.0000 9.0000 9.0000 7.0000 -0.3020 -0.3382 -0.2227 -0.3725 -0.2654 0.1734 0.1855 0.1424 0.1627 -0.3122 -0.3495 -0.4871 0.1643 -0.2408 0.1707 -0.1202 0.1438 0.1466 2.0315 -0.1495 -0.6190 0.4728 -0.1594 -0.1509 -0.0552 0.1276 -0.2200 0.1245 -0.1185 0.1317 0.1345 0.1272 -0.0024 -0.2238 -0.1440 -0.0863 0.1389 -0.1234 0.0966 -0.1401 0.1396 0.1228 0.1232 0.1463 -0.1328 -0.0426 -0.1375 0.1188 -0.1261 0.0752 -0.1411 0.1282 0.1305 0.1264 0.4448 -0.2708 -0.3131 -0.1457 0.1421 -0.0211 0.1765 -0.1060 0.1384 0.1386 0.1307 0.3177 -0.1711 0.0603 -0.1500 0.1672 -0.1109 -0.0979 0.2812 0.1311 0.1255 -0.3480 0.9271 -0.5357 -0.5735 0.7433 -0.2708 -0.2507 -0.2582 -0.3028 3.8897 3.4881 3.3769 3.5040 3.7916 0.9743 0.9796 0.9945 0.9790 3.9244 3.9212 3.6461 0.9788 3.2003 0.9709 3.2345 0.9839 1.0610 2.2084 3.5268 3.6149 2.5916 3.6345 3.4064 3.8706 0.9784 4.0145 0.9805 3.9559 0.9700 0.9655 0.9728 3.2067 3.6987 3.7173 3.8990 0.9980 3.9256 1.0131 4.0071 0.9650 0.9742 0.9755 3.2295 3.6301 3.5924 4.0142 0.9543 3.8495 1.0057 4.0007 0.9719 0.9700 0.9763 2.3946 3.9534 3.6934 4.0124 0.9658 3.7282 0.9023 3.9283 0.9701 0.9673 0.9742 3.2408 3.9277 3.9643 3.9789 0.9492 3.4810 3.1782 0.7683 0.9758 0.9847 1.2440 5.6778 1.7578 1.8628 3.5664 0.9105 0.9948 1.0045 2.6005 3.8897 3.4881 3.3769 3.5040 3.7916 0.9743 0.9796 0.9945 0.9790 3.9244 3.9212 3.6461 0.9788 3.2003 0.9709 3.2345 0.9839 1.0610 2.2084 3.5268 3.6149 2.5916 3.6345 3.4064 3.8706 0.9784 4.0145 0.9805 3.9559 0.9700 0.9655 0.9728 3.2067 3.6987 3.7173 3.8990 0.9980 3.9256 1.0131 4.0071 0.9650 0.9742 0.9755 3.2295 3.6301 3.5924 4.0142 0.9543 3.8495 1.0057 4.0007 0.9719 0.9700 0.9763 2.3946 3.9534 3.6934 4.0124 0.9658 3.7282 0.9023 3.9283 0.9701 0.9673 0.9742 3.2408 3.9277 3.9643 3.9789 0.9492 3.4810 3.1782 0.7683 0.9758 0.9847 1.2440 5.6778 1.7578 1.8628 3.5664 0.9105 0.9948 1.0045 2.6005 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.4424 1.4044 0.9039 0.1927 1.2077 0.9015 1.1470 -0.1039 0.1319 0.8915 1.4064 0.9310 0.1806 0.9153 0.2074 1.4222 1.4197 0.9072 -0.1156 0.3436 1.3583 0.9148 -0.1766 0.2974 -0.1088 1.1904 0.9196 0.2003 1.2727 0.9100 -0.1004 1.0948 0.2303 0.2065 0.8224 0.9094 -0.1043 0.5283 0.1804 -0.1089 1.0027 0.5964 0.5076 1.0233 1.0148 1.5232 0.9902 1.3019 0.9716 0.1177 1.4580 0.8903 1.4992 0.9380 0.9091 1.1124 1.1370 0.1034 1.4020 1.0081 0.1114 0.1086 1.4780 0.9594 1.5001 0.8966 1.4937 0.8953 0.9174 1.0413 1.1191 0.1242 1.4570 0.9798 1.4107 0.9571 1.4922 0.8969 1.4900 0.9144 0.9216 1.0828 1.0333 -0.1332 1.5773 0.9702 0.1128 0.1364 1.4455 0.9641 1.4592 0.8971 1.4581 0.8976 0.9159 0.1900 0.1710 0.5432 0.1452 1.4606 1.4616 0.9267 0.9011 1.5349 1.3753 -0.1165 0.8947 1.2098 0.8729 0.1368 1.0166 1.2687 1.7197 1.7366 0.7394 0.8742 0.9381 0.9133 0 1 0 4 0 5 0 18 1 2 1 6 2 3 2 4 2 18 2 19 3 4 3 7 3 18 4 8 4 18 9 10 9 11 9 12 9 15 9 18 10 13 10 14 10 15 10 18 11 13 11 15 11 16 11 18 13 15 13 17 15 18 15 20 18 19 18 20 19 21 19 32 19 33 19 65 19 71 20 21 20 43 20 54 20 65 21 22 21 23 22 24 22 25 23 26 23 27 23 65 24 28 24 29 26 28 26 30 28 31 32 33 32 34 32 71 33 35 33 36 33 37 34 35 34 37 34 38 35 39 35 40 37 39 37 41 39 42 43 44 43 45 43 50 44 46 44 47 45 48 45 49 46 50 46 51 48 50 48 52 50 53 54 55 54 56 54 57 55 57 55 58 55 62 56 57 56 59 56 60 57 61 57 62 59 61 59 63 61 64 65 68 65 70 65 71 65 75 66 67 66 68 66 74 67 69 67 83 68 70 68 71 68 73 70 71 70 72 71 76 71 83 75 76 76 77 76 78 76 79 79 80 79 81 79 82 -5976.685608602700 21.411839538 -15.674117159 5.737722379 14.319557875 -13.546539190 0.773018685 -5.918253370 3.397165978 -2.521087393 SCF 6.314657364 16.050583459