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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4175 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-opt-solv HFTyp UHF Charge 1 Mult 5 NEL 388 Dim 815 ENuc 8696.6354122827 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.923e-04 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.284 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4175 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-opt-solv HFTyp UHF Charge 1 Mult 5 NEL 388 Dim 815 ENuc 8691.0485210856 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.930e-04 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.354 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c damp Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 3000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 17 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 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Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5006 GEPOL Volume 5690.8032 GEPOL Surface-area 2335.4677 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.7s -4334.24062118 8696.63541228 -13030.87603346 -23247.33920813 10216.46317467 -0.06306462 -8741.28488742 4407.04426624 1.98348016 195.998880837062 191.998904132847 387.997784969909 -284.686524889045 -13.562382619381 -298.248907508425 6.021495 2.0 6.000000 0.021495 QR-MO GENERATION Dim = 815 Mult = 5 NEl = 388 N(DOMO) = 192 N(SOMO) = 4 N(VMO) = 619 -0.182395370 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5006 GEPOL Volume 5693.1061 GEPOL Surface-area 2342.5855 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 6.021369 2.0 6.000000 0.021369 -0.182431401 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4990 GEPOL Volume 5697.5831 GEPOL Surface-area 2347.2298 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 6.021226 2.0 6.000000 0.021226 -0.182393353 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5028 GEPOL Volume 5696.7194 GEPOL Surface-area 2341.5655 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.7s 6.021276 2.0 6.000000 0.021276 -0.182505497 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5024 GEPOL Volume 5699.7519 GEPOL Surface-area 2342.2644 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 6.021271 2.0 6.000000 0.021271 -0.182161968 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5004 GEPOL Volume 5696.7284 GEPOL Surface-area 2347.1986 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 6.021222 2.0 6.000000 0.021222 -0.182128021 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5005 GEPOL Volume 5697.4648 GEPOL Surface-area 2343.0876 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 6.021172 2.0 6.000000 0.021172 -0.182520417 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5006 GEPOL Volume 5698.5609 GEPOL Surface-area 2343.1357 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 6.021175 2.0 6.000000 0.021175 -0.182053265 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5015 GEPOL Volume 5700.5830 GEPOL Surface-area 2346.0397 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.6s 6.021162 2.0 6.000000 0.021162 -0.182030700 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 4991 GEPOL Volume 5692.3089 GEPOL Surface-area 2341.5389 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 2.7s 6.021174 2.0 6.000000 0.021174 -0.182795588 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5698.7343 GEPOL Surface-area 2344.6768 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.8s 6.021143 2.0 6.000000 0.021143 -0.182287604 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5012 GEPOL Volume 5699.1775 GEPOL Surface-area 2345.0011 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.021143 2.0 6.000000 0.021143 -0.182156912 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5009 GEPOL Volume 5698.8137 GEPOL Surface-area 2344.4941 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021135 2.0 6.000000 0.021135 -0.182232173 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5011 GEPOL Volume 5698.3813 GEPOL Surface-area 2345.4584 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.7s 6.021117 2.0 6.000000 0.021117 -0.182333641 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5010 GEPOL Volume 5698.6811 GEPOL Surface-area 2344.8207 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021126 2.0 6.000000 0.021126 -0.182275424 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5013 GEPOL Volume 5698.7613 GEPOL Surface-area 2345.1166 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.8s 6.021130 2.0 6.000000 0.021130 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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