Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 10s8p6d3f1g 15s8p3d2f1g 7s3p2d1f 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 24s18p10d3f1g 7s5p4d3f1g 7s4p3d2f1g 4s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 11s6p5d3f1g 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 Ir C C C C C H H C H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H P H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H H C C C H C H C H C H H C C H C C H C C H H H C H H H 1 2 2 2 2 2 3 3 2 3 3 3 3 3 2 4 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 6 3 3 2 3 2 3 3 3 2 2 3 7 2 3 2 3 2 3 2 2 3 2 3 3 2 2 3 3 2 2 2 3 2 3 2 3 2 3 3 2 2 3 2 2 3 2 2 3 3 3 2 3 3 3 1 Ir ECP Def2-ECP 0 Ir 1 825.5019610000007 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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 2995 RIJ-COSX (HFX calculated with COS-X)) on IntName me_si_s_wb97xd3bj_reac_sp HFTyp RHF Charge 0 Mult 1 NEL 382 Dim 4321 ENuc 8256.4565850506 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 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 512 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 4.720e-07 Time for diagonalization 3.349 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.714 sec Total time needed 6.117 sec 77 6 6 6 6 6 1 1 6 1 1 1 1 1 6 8 6 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 15 1 7 1 1 6 1 6 1 1 1 6 6 1 26 6 1 6 1 6 1 6 6 1 6 1 1 6 6 1 1 6 6 6 1 6 1 6 1 6 1 1 6 6 1 6 6 1 6 6 1 1 1 6 1 1 1 825.5019610000007 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0 1 wB97X-D3BJ def2-QZVP def2/J SP VeryTightSCF defgrid3 SCF MaxIter 512 DIISMaxEq 15 cpcm epsilon 12.47 refrac 1.3878 maxcore 3000 825.5019610000007 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Epsilon 12.4700 Refrac 1.3878 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Ir C H O P N Fe 2.4000 2.0400 1.3200 1.8240 2.1600 1.8600 2.4000 Calculating surface done! ( 0.0s) GEPOL surface points 4638 GEPOL Volume 5393.6309 GEPOL Surface-area 2228.4368 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -3510.28187993 8256.45658505 -11766.73846498 -21298.04450463 9531.30603965 -0.04095285 -6939.79538031 3429.51350038 2.02355097 191.000153179637 191.000153179637 382.000306359274 -235.276916374711 -16.491831901620 -251.768748276331 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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135.1765 135.3875 135.5023 135.7453 135.7543 135.9654 136.0106 136.2564 136.3795 136.4816 136.7679 136.9021 137.0587 137.2131 137.3371 137.4100 137.4711 137.6181 137.7390 137.8469 138.0203 138.1819 138.3020 138.4213 138.5628 138.6445 138.8534 138.9651 139.2366 139.3817 139.5750 139.6962 139.8287 139.9563 139.9708 140.1554 140.3705 140.4998 140.6971 140.9333 140.9691 141.0579 141.2953 141.4389 141.4935 141.5889 141.7295 141.9639 141.9734 142.1172 142.2990 142.3912 142.4419 142.5612 142.5906 142.8393 142.8808 143.0363 143.2237 143.3643 143.4904 143.5311 143.6718 143.6966 143.8150 143.8931 144.0173 144.0981 144.1375 144.2515 144.3970 144.5226 144.5882 144.6746 144.8155 144.8750 144.9661 145.1077 145.1082 145.2734 145.3857 145.4077 145.5802 145.6088 145.6480 145.6826 145.8571 146.0112 146.0877 146.1963 146.3553 146.4806 146.4925 146.6987 146.7393 146.8279 146.8513 147.0414 147.1527 147.2524 147.3109 147.3376 147.4540 147.5748 147.6229 147.6438 147.7848 147.9291 147.9594 147.9875 148.1234 148.2112 148.2772 148.3286 148.3927 148.5301 148.6409 148.7270 148.7603 148.7883 148.9225 148.9711 149.1042 149.1925 149.3206 149.4688 149.5128 149.5243 149.7365 149.8178 149.8275 149.9105 149.9769 150.1447 150.1939 150.3089 150.4171 150.5389 150.6727 150.7564 150.9121 151.0085 151.0469 151.1443 151.3369 151.4407 151.5095 151.5999 151.7334 151.7351 152.0620 152.1185 152.1914 152.3251 152.3856 152.4730 152.6071 152.6787 152.8000 152.8443 153.0287 153.1182 153.1677 153.1943 153.3068 153.3798 153.4420 153.5723 153.7014 153.8075 153.8287 153.9378 154.0094 154.0923 154.1759 154.1941 154.2533 154.2753 154.4067 154.4476 154.6280 154.7143 154.8797 154.9295 155.0094 155.0866 155.2873 155.3017 155.3949 155.4693 155.6274 155.7389 155.8955 155.9330 156.0324 156.0621 156.1712 156.2294 156.4023 156.4138 156.5172 156.6470 156.7281 156.8282 156.9372 156.9755 157.1173 157.1599 157.2120 157.2917 157.3118 157.4821 157.5471 157.5796 157.6172 157.7542 157.7967 157.8434 157.9197 157.9706 158.0625 158.1114 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