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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+CO2-0e HFTyp UHF Charge 2 Mult 5 NEL 392 Dim 837 ENuc 8850.4609876421 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 1.924e-04 Time for diagonalization 0.222 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.349 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+CO2-0e HFTyp UHF Charge 2 Mult 5 NEL 392 Dim 837 ENuc 8851.6431283485 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 1.925e-04 Time for diagonalization 0.181 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.203 sec Total time needed 0.389 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c 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 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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AuxInfo=1/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;105,106,107;1/E:(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)(41,42,43);(2,3);/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;1.2,2.1,3.1;/rA:107nFePPPNC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC2O1O1/rB:;;;;s5;s6;s7;s7;s9;s9;s11;s12;s2s6s12;s11;s15;s15;s15;s5;s19;s20;s20;s22;s22;s24;s25;s3s19s25;s24;s28;s28;s28;s5;s32;s33;s33;s35;s35;s37;s38;s4s32s38;s37;s41;s41;s41;s2;s45;s45;s47;s47;s47;s45;s51;s51;s51;s2;s55;s55;s57;s57;s57;s55;s61;s61;s61;s3;s65;s65;s67;s67;s67;s65;s71;s71;s71;s3;s75;s75;s77;s77;s77;s75;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4;s95;s95;s97;s97;s97;s95;s101;s101;s101;;s105;s105;/rC:-.0487,.003,-.3122;-.8412,-2.2651,-.6985;-1.7185,1.7476,-.6822;2.1597,.674,-1.095;-.3201,-.0194,-2.7062;.2441,-1.2908,-3.1004;.9889,-1.3992,-4.2763;1.1552,-.5194,-4.8946;1.5196,-2.6241,-4.6647;2.1017,-2.6832,-5.5848;1.3042,-3.7788,-3.9035;.5478,-3.6568,-2.7348;.3752,-4.5527,-2.1396;.0257,-2.4312,-2.3061;1.8859,-5.1002,-4.3136;1.8373,-5.236,-5.4021;1.3601,-5.9351,-3.8337;2.9458,-5.164,-4.024;-1.747,.081,-2.9238;-2.3613,-.6424,-3.9453;-1.7693,-1.3104,-4.5684;-3.7305,-.526,-4.1641;-4.1934,-1.1131,-4.9577;-4.5165,.333,-3.3881;-3.8845,1.058,-2.3716;-4.4948,1.7139,-1.7514;-2.5148,.9398,-2.1163;-5.987,.4865,-3.6464;-6.1635,1.2101,-4.4569;-6.5146,.8519,-2.7565;-6.4391,-.465,-3.9548;.4016,1.1274,-3.2167;-.0922,1.835,-4.315;-1.0115,1.5113,-4.7988;.5689,2.964,-4.7842;.1586,3.5046,-5.6375;1.7465,3.4141,-4.1759;2.2422,2.6806,-3.0944;3.1551,3.0302,-2.618;1.5935,1.5429,-2.5998;2.4397,4.6568,-4.6532;3.4547,4.7329,-4.2441;1.8846,5.5543,-4.3417;2.5034,4.6796,-5.7494;-.1359,-3.6344,.3454;-.3158,-4.5766,-.1928;1.3665,-3.4125,.5023;1.5645,-2.5044,1.0898;1.8924,-3.3257,-.4557;1.8055,-4.2593,1.049;-.7922,-3.733,1.7231;-.2038,-4.4245,2.3426;-1.8144,-4.1176,1.6833;-.8124,-2.7652,2.2411;-2.6383,-2.6194,-1.0857;-2.9681,-1.683,-1.5547;-2.8026,-3.7545,-2.0901;-2.4139,-4.7036,-1.6934;-2.3006,-3.5464,-3.0428;-3.8736,-3.8946,-2.2984;-3.503,-2.8489,.1535;-4.5528,-2.6636,-.1141;-3.2489,-2.1867,.9893;-3.4338,-3.887,.5006;-3.0666,1.9669,.5719;-3.8708,2.5355,.0823;-3.5987,.6008,.9924;-2.8234,.012,1.5023;-3.9706,.0164,.1422;-4.432,.7335,1.6973;-2.5768,2.7661,1.7794;-3.3449,2.7289,2.5649;-2.406,3.8211,1.5394;-1.6498,2.3515,2.1996;-1.1658,3.4213,-1.2818;-.5702,3.1649,-2.1674;-2.3308,4.2957,-1.7302;-2.9686,4.5916,-.8855;-2.9563,3.7927,-2.4799;-1.9372,5.2152,-2.1877;-.2414,4.1273,-.2911;.32,4.9106,-.8197;.4868,3.4432,.163;-.7985,4.6102,.52;3.1137,1.9503,-.12;2.5523,2.8718,-.3356;4.5725,2.1766,-.5167;4.9425,3.0612,.0215;4.7178,2.3588,-1.587;5.2099,1.332,-.2306;2.9912,1.6734,1.3785;3.4173,.6994,1.6548;1.9466,1.7033,1.7092;3.5394,2.4469,1.9352;3.2791,-.7158,-1.6522;2.5576,-1.4773,-1.9797;4.1681,-.3778,-2.8429;4.9425,.3561,-2.5888;3.5889,.011,-3.6902;4.6744,-1.295,-3.1783;4.0582,-1.3007,-.4749;4.4749,-2.274,-.7704;3.425,-1.4644,.4058;4.8968,-.6609,-.1753;.0791,-.2541,3.0531;.1297,-.621,4.142;.0267,.1228,1.9513; 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 5239 GEPOL Volume 5833.0205 GEPOL Surface-area 2469.2683 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.8s -4061.04119678 8850.46098764 -12911.50218443 -23128.82965839 10217.32747397 -0.20313032 -8188.63899120 4127.59779441 1.98387522 197.999896702981 193.999888131521 391.999784834501 -280.044326691166 -13.597306748492 -293.641633439658 6.019199 2.0 6.000000 0.019199 QR-MO GENERATION Dim = 837 Mult = 5 NEl = 392 N(DOMO) = 194 N(SOMO) = 4 N(VMO) = 639 -0.179493243 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 5239 GEPOL Volume 5829.8495 GEPOL Surface-area 2467.4482 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.9s) Overall time for CPCM initialization 3.5s 6.019201 2.0 6.000000 0.019201 -0.179479569 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 5239 GEPOL Volume 5826.6361 GEPOL Surface-area 2465.4183 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.6s 6.019203 2.0 6.000000 0.019203 -0.179469924 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 5235 GEPOL Volume 5823.5319 GEPOL Surface-area 2462.9498 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 4.0s) Overall time for CPCM initialization 4.6s 6.019208 2.0 6.000000 0.019208 -0.179491129 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 5231 GEPOL Volume 5821.9481 GEPOL Surface-area 2463.1613 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 4.6s 6.019204 2.0 6.000000 0.019204 -0.179430160 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 5227 GEPOL Volume 5819.2383 GEPOL Surface-area 2455.4509 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.5s) Overall time for CPCM initialization 4.6s 6.019229 2.0 6.000000 0.019229 -0.179755695 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 5224 GEPOL Volume 5819.3374 GEPOL Surface-area 2459.0467 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 3.7s) Overall time for CPCM initialization 4.6s 6.019216 2.0 6.000000 0.019216 -0.179497914 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 5244 GEPOL Volume 5828.6355 GEPOL Surface-area 2470.5709 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 4.7s 6.019169 2.0 6.000000 0.019169 -0.179269139 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 5231 GEPOL Volume 5821.3306 GEPOL Surface-area 2460.9379 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 4.5s 6.019196 2.0 6.000000 0.019196 -0.179490014 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 5225 GEPOL Volume 5820.1506 GEPOL Surface-area 2458.0627 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 3.5s) Overall time for CPCM initialization 4.5s 6.019204 2.0 6.000000 0.019204 -0.179608493 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 5225 GEPOL Volume 5821.8029 GEPOL Surface-area 2462.7668 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.6s 6.019197 2.0 6.000000 0.019197 -0.179467457 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 5233 GEPOL Volume 5820.3648 GEPOL Surface-area 2460.4941 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 3.7s) Overall time for CPCM initialization 4.6s 6.019187 2.0 6.000000 0.019187 -0.179359520 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 5233 GEPOL Volume 5821.5134 GEPOL Surface-area 2460.6382 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 4.7s 6.019192 2.0 6.000000 0.019192 -0.179534612 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 5226 GEPOL Volume 5820.9656 GEPOL Surface-area 2463.0063 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.5s 6.019197 2.0 6.000000 0.019197 -0.179409854 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 5232 GEPOL Volume 5821.3788 GEPOL Surface-area 2461.3070 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.5s 6.019191 2.0 6.000000 0.019191 -0.179460560 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 5228 GEPOL Volume 5821.4588 GEPOL Surface-area 2460.9763 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.8s) Overall time for CPCM initialization 4.5s 6.019194 2.0 6.000000 0.019194 -0.179543555 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 5234 GEPOL Volume 5821.2127 GEPOL Surface-area 2461.3435 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.5s 6.019191 2.0 6.000000 0.019191 -0.179500583 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 5232 GEPOL Volume 5821.4264 GEPOL Surface-area 2461.1642 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 3.9s) Overall time for CPCM initialization 4.6s 6.019191 2.0 6.000000 0.019191 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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