Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.0419,-.2984,.3357;1.1736,.4445,1.4348;1.8068,.8997,-.4962;1.8732,-.4509,-1.3307;3.3452,1.2478,-.2756;-3.4836,-.7687,1.7085;.9642,1.9063,-1.1796;-1.2262,-.4236,.3163;-.6345,.6212,1.2396;-3.383,-1.6634,-.811;-3.102,-1.2935,-2.2538;2.6074,-1.6032,-.9024;3.7324,2.5268,.2494;-.9589,-1.4358,.625;-.9113,-.2676,-.7156;-.8567,1.6336,.9064;-1.0204,.5093,2.2533;-2.8126,-2.5337,-.4811;-4.4432,-1.8768,-.6636;-3.6466,-.3985,-2.5544;-2.0421,-1.1306,-2.4444;-3.4259,-2.1078,-2.901;2.326,-1.8987,.1089;3.6803,-1.4209,-.9451;2.354,-2.4076,-1.5873;4.8183,2.5442,.2603;3.3633,2.6637,1.2662;3.3665,3.3355,-.3819; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1280.4962902418 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.816e-04 Time for diagonalization 0.145 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.220 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.0419,-.2984,.3357;1.1736,.4445,1.4348;1.8068,.8997,-.4962;1.8732,-.4509,-1.3307;3.3452,1.2478,-.2756;-3.4836,-.7687,1.7085;.9642,1.9063,-1.1796;-1.2262,-.4236,.3163;-.6345,.6212,1.2396;-3.383,-1.6634,-.811;-3.102,-1.2935,-2.2538;2.6074,-1.6032,-.9024;3.7324,2.5268,.2494;-.9589,-1.4358,.625;-.9113,-.2676,-.7156;-.8567,1.6336,.9064;-1.0204,.5093,2.2533;-2.8126,-2.5337,-.4811;-4.4432,-1.8768,-.6636;-3.6466,-.3985,-2.5544;-2.0421,-1.1306,-2.4444;-3.4259,-2.1078,-2.901;2.326,-1.8987,.1089;3.6803,-1.4209,-.9451;2.3539,-2.4076,-1.5873;4.8183,2.5442,.2603;3.3633,2.6637,1.2662;3.3665,3.3355,-.3819; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.0419,-.2984,.3357;1.1736,.4445,1.4348;1.8068,.8997,-.4962;1.8732,-.4509,-1.3307;3.3452,1.2478,-.2756;-3.4836,-.7687,1.7085;.9642,1.9063,-1.1796;-1.2262,-.4236,.3163;-.6345,.6212,1.2396;-3.383,-1.6634,-.811;-3.102,-1.2935,-2.2538;2.6074,-1.6032,-.9024;3.7324,2.5268,.2494;-.9589,-1.4358,.625;-.9113,-.2676,-.7156;-.8567,1.6336,.9064;-1.0204,.5093,2.2533;-2.8126,-2.5337,-.4811;-4.4432,-1.8768,-.6636;-3.6466,-.3985,-2.5544;-2.0421,-1.1306,-2.4444;-3.4259,-2.1078,-2.901;2.326,-1.8987,.1089;3.6803,-1.4209,-.9451;2.354,-2.4076,-1.5873;4.8183,2.5442,.2603;3.3633,2.6637,1.2662;3.3665,3.3355,-.3819; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1629 GEPOL Volume 1679.7302 GEPOL Surface-area 941.3476 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50204796 1280.49629024 -2956.99833820 -4855.96860263 1898.97026444 -0.04544246 -3348.37618248 1671.87413452 2.00276810 64.999947670956 64.999947670956 129.999895341912 -105.494398316289 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 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152.6413 152.8602 153.1999 153.3590 153.6140 154.4533 154.8351 155.3018 155.9090 156.3723 156.8594 157.7280 157.9394 158.8894 160.4913 162.0623 162.5395 165.3558 166.7929 167.4954 168.5897 169.8161 173.5281 174.8508 175.5949 176.2380 176.6072 177.6980 180.7912 182.5982 183.1939 183.5184 183.8363 184.5950 185.0090 186.5192 187.3799 187.7212 188.5324 189.0345 189.3159 189.4583 190.2039 190.5941 190.8325 191.4707 192.3891 192.6270 194.9033 196.4247 198.3550 198.7242 200.5917 202.9032 209.4932 214.2169 231.8625 237.4262 247.4605 252.2812 255.9459 260.1532 260.2832 264.0093 457.2637 528.8895 563.0867 632.7373 635.0295 636.9620 641.9694 642.6960 645.9675 1189.1433 1193.2076 1200.2339 1201.7225 -0.0000000 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.486189 -0.188922 0.847946 -0.345985 -0.353185 -0.706266 -0.640871 -0.183605 -0.089309 -0.099870 -0.283128 -0.105776 -0.107923 0.127755 0.120590 0.131536 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