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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 4308 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+CO2-1e HFTyp UHF Charge 1 Mult 4 NEL 393 Dim 837 ENuc 8999.6880461005 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 100 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 300 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 1.955e-04 Time for diagonalization 0.558 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.244 sec Total time needed 0.809 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 4308 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+CO2-1e HFTyp UHF Charge 1 Mult 4 NEL 393 Dim 837 ENuc 8946.0867456230 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 300 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 1.933e-04 Time for diagonalization 0.261 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.440 sec Total time needed 0.723 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 1000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 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 6 6 1 1 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Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 4999 GEPOL Volume 5695.4443 GEPOL Surface-area 2310.4097 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.6s -4061.17775504 8999.68804610 -13060.86580114 -23470.79105174 10409.92525059 -0.06818226 -8189.33719205 4128.15943701 1.98377444 198.000380657628 195.000377443612 393.000758101240 -280.284403911854 -13.674025624967 -293.958429536820 3.959243 1.5 3.750000 0.209243 QR-MO GENERATION Dim = 837 Mult = 4 NEl = 393 N(DOMO) = 195 N(SOMO) = 3 N(VMO) = 639 -0.188461695 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5019 GEPOL Volume 5695.4152 GEPOL Surface-area 2310.7079 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 4.0s) Overall time for CPCM initialization 4.9s 3.963677 1.5 3.750000 0.213677 -0.188705429 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5036 GEPOL Volume 5701.7508 GEPOL Surface-area 2318.5096 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 5.0s 3.971160 1.5 3.750000 0.221160 -0.187751434 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5064 GEPOL Volume 5711.2759 GEPOL Surface-area 2327.1715 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.8s) Overall time for CPCM initialization 4.9s 3.981297 1.5 3.750000 0.231297 -0.187249754 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5082 GEPOL Volume 5726.9226 GEPOL Surface-area 2339.1804 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.8s) Overall time for CPCM initialization 4.9s 3.993574 1.5 3.750000 0.243574 -0.186949902 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5110 GEPOL Volume 5731.6075 GEPOL Surface-area 2343.8218 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 4.5s) Overall time for CPCM initialization 5.7s 4.006730 1.5 3.750000 0.256730 -0.185796940 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5110 GEPOL Volume 5731.6303 GEPOL Surface-area 2341.0663 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 4.3s) Overall time for CPCM initialization 5.2s 4.015666 1.5 3.750000 0.265666 -0.185649274 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.1s) GEPOL surface points 5092 GEPOL Volume 5735.3324 GEPOL Surface-area 2344.0694 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.5s) Overall time for CPCM initialization 4.6s 4.021781 1.5 3.750000 0.271781 -0.186123997 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5092 GEPOL Volume 5733.2772 GEPOL Surface-area 2347.5618 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 4.3s) Overall time for CPCM initialization 5.2s 4.025551 1.5 3.750000 0.275551 -0.185756338 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5112 GEPOL Volume 5736.7577 GEPOL Surface-area 2346.1392 Calculating surface distance matrix done! ( 1.1s) Performing Cholesky decomposition & store done! ( 4.8s) Overall time for CPCM initialization 5.9s 4.029318 1.5 3.750000 0.279318 -0.185495140 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5119 GEPOL Volume 5738.6791 GEPOL Surface-area 2348.0253 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 4.2s) Overall time for CPCM initialization 5.3s 4.033253 1.5 3.750000 0.283253 -0.185645152 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5108 GEPOL Volume 5738.5970 GEPOL Surface-area 2350.8140 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 4.2s) Overall time for CPCM initialization 5.4s 4.034676 1.5 3.750000 0.284676 -0.185578037 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5084 GEPOL Volume 5735.0940 GEPOL Surface-area 2344.4703 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 4.0s) Overall time for CPCM initialization 4.8s 4.034056 1.5 3.750000 0.284056 -0.185887005 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5123 GEPOL Volume 5739.9906 GEPOL Surface-area 2348.5770 Calculating surface distance matrix done! ( 1.1s) Performing Cholesky decomposition & store done! ( 4.2s) Overall time for CPCM initialization 5.3s 4.035732 1.5 3.750000 0.285732 -0.185465956 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5112 GEPOL Volume 5740.8469 GEPOL Surface-area 2354.2248 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.7s) Overall time for CPCM initialization 4.7s 4.037957 1.5 3.750000 0.287957 -0.185386928 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5085 GEPOL Volume 5736.6240 GEPOL Surface-area 2345.3330 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 4.6s) Overall time for CPCM initialization 5.5s 4.037585 1.5 3.750000 0.287585 -0.185829087 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5093 GEPOL Volume 5737.8990 GEPOL Surface-area 2348.3162 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.4s) Overall time for CPCM initialization 4.4s 4.037054 1.5 3.750000 0.287054 -0.185586348 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5104 GEPOL Volume 5738.3664 GEPOL Surface-area 2348.2349 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 5.2s 4.038104 1.5 3.750000 0.288104 -0.185585287 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5098 GEPOL Volume 5737.2632 GEPOL Surface-area 2347.6041 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 4.5s) Overall time for CPCM initialization 5.6s 4.038574 1.5 3.750000 0.288574 -0.185687170 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5101 GEPOL Volume 5737.2446 GEPOL Surface-area 2347.2597 Calculating surface distance matrix done! ( 1.1s) Performing Cholesky decomposition & store done! ( 4.4s) Overall time for CPCM initialization 5.5s 4.038758 1.5 3.750000 0.288758 -0.185689307 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.1s) GEPOL surface points 5101 GEPOL Volume 5737.1620 GEPOL Surface-area 2347.8826 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 4.5s) Overall time for CPCM initialization 5.7s 4.039506 1.5 3.750000 0.289506 -0.185678504 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5101 GEPOL Volume 5736.8104 GEPOL Surface-area 2347.2512 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.4s) Overall time for CPCM initialization 4.1s 4.039499 1.5 3.750000 0.289499 -0.185703196 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H O 2.4000 2.1600 1.8600 2.0400 1.3200 1.8240 Calculating surface done! ( 0.0s) GEPOL surface points 5104 GEPOL Volume 5736.6887 GEPOL Surface-area 2347.5413 Calculating surface distance matrix done! ( 1.1s) Performing Cholesky decomposition & store done! ( 4.2s) Overall time for CPCM initialization 5.3s 4.038938 1.5 3.750000 0.288938 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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