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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-red HFTyp UHF Charge 0 Mult 4 NEL 389 Dim 815 ENuc 8741.5590798987 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 1.952e-04 Time for diagonalization 0.599 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.223 sec Total time needed 0.829 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-red HFTyp UHF Charge 0 Mult 4 NEL 389 Dim 815 ENuc 8713.9068054718 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 1.951e-04 Time for diagonalization 0.472 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.292 sec Total time needed 0.772 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! ( 0.1s) GEPOL surface points 4932 GEPOL Volume 5661.7639 GEPOL Surface-area 2306.7729 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.4s) Overall time for CPCM initialization 4.1s -4334.34566254 8741.55907990 -13075.90474244 -23383.41839548 10307.51365304 -0.02788860 -8741.48258826 4407.13692572 1.98348332 195.999566759442 192.999565628822 388.999132388264 -284.875556810996 -13.617043518388 -298.492600329384 3.809851 1.5 3.750000 0.059851 QR-MO GENERATION Dim = 815 Mult = 4 NEl = 389 N(DOMO) = 193 N(SOMO) = 3 N(VMO) = 619 -0.187203657 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 4926 GEPOL Volume 5668.0746 GEPOL Surface-area 2313.6845 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.5s) Overall time for CPCM initialization 4.1s 3.809910 1.5 3.750000 0.059910 -0.186921548 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 4928 GEPOL Volume 5678.3927 GEPOL Surface-area 2323.3377 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.809953 1.5 3.750000 0.059953 -0.186443420 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 4945 GEPOL Volume 5681.5033 GEPOL Surface-area 2323.2611 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.7s) Overall time for CPCM initialization 4.3s 3.809952 1.5 3.750000 0.059952 -0.186426740 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! ( 0.1s) GEPOL surface points 4956 GEPOL Volume 5680.0839 GEPOL Surface-area 2323.9111 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.5s) Overall time for CPCM initialization 4.1s 3.809618 1.5 3.750000 0.059618 -0.186264265 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! ( 0.1s) GEPOL surface points 4942 GEPOL Volume 5676.4038 GEPOL Surface-area 2322.0538 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.8s) Overall time for CPCM initialization 4.5s 3.809614 1.5 3.750000 0.059614 -0.186412774 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 4944 GEPOL Volume 5684.4752 GEPOL Surface-area 2326.4399 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.5s 3.809438 1.5 3.750000 0.059438 -0.186367680 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 4959 GEPOL Volume 5685.8085 GEPOL Surface-area 2327.8451 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.5s 3.809487 1.5 3.750000 0.059487 -0.186040270 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 4941 GEPOL Volume 5678.3985 GEPOL Surface-area 2323.5521 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.2s 3.809423 1.5 3.750000 0.059423 -0.186268610 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 4949 GEPOL Volume 5680.0144 GEPOL Surface-area 2323.3361 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.809266 1.5 3.750000 0.059266 -0.186411083 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! ( 0.1s) GEPOL surface points 4950 GEPOL Volume 5688.9429 GEPOL Surface-area 2331.2668 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.809459 1.5 3.750000 0.059459 -0.185924145 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! ( 0.1s) GEPOL surface points 4959 GEPOL Volume 5685.4108 GEPOL Surface-area 2326.8571 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.809391 1.5 3.750000 0.059391 -0.186015623 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 4942 GEPOL Volume 5679.9531 GEPOL Surface-area 2323.0813 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.4s 3.809159 1.5 3.750000 0.059159 -0.186644461 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 4946 GEPOL Volume 5683.7887 GEPOL Surface-area 2325.8312 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.809245 1.5 3.750000 0.059245 -0.186214835 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 4961 GEPOL Volume 5685.7670 GEPOL Surface-area 2326.5445 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.2s) Overall time for CPCM initialization 3.9s 3.809435 1.5 3.750000 0.059435 -0.185927551 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 4953 GEPOL Volume 5684.3564 GEPOL Surface-area 2325.9847 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.809264 1.5 3.750000 0.059264 -0.186158667 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 4952 GEPOL Volume 5684.4384 GEPOL Surface-area 2326.0576 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.2s) Overall time for CPCM initialization 3.7s 3.809254 1.5 3.750000 0.059254 -0.186158595 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! ( 0.1s) GEPOL surface points 4948 GEPOL Volume 5684.7393 GEPOL Surface-area 2326.1626 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.4s 3.809203 1.5 3.750000 0.059203 -0.186159579 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 4948 GEPOL Volume 5685.0531 GEPOL Surface-area 2326.4392 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.0s) Overall time for CPCM initialization 3.7s 3.809196 1.5 3.750000 0.059196 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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