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:-3.0431,-.2072,-.217;.9535,.3146,1.5674;2.0186,.4931,-.2022;2.3055,-1.0194,-.6092;3.4591,.9726,.2887;-3.7524,-.252,1.1233;1.3626,1.3269,-1.2385;-1.2826,-.5098,.1332;-.741,.6292,.9704;-3.3699,-1.7874,-1.0458;-4.839,-1.9019,-1.3982;2.9797,-1.3146,-1.8448;3.6675,2.3327,.6925;-1.202,-1.4652,.6544;-.7764,-.5831,-.8305;-.7653,1.5793,.4392;-1.3216,.7453,1.8858;-2.7417,-1.809,-1.9382;-3.05,-2.5869,-.3751;-5.4685,-1.8752,-.5101;-5.1579,-1.1075,-2.0727;-5.017,-2.8527,-1.8991;2.9428,-2.3929,-1.9686;4.0202,-.9939,-1.8079;2.4823,-.8422,-2.6908;4.7294,2.4417,.8925;3.1094,2.5587,1.6013;3.3777,3.0295,-.0928; 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 1260.9503156235 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 1.958e-04 Time for diagonalization 0.146 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 0.221 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:-3.0431,-.2072,-.217;.9535,.3146,1.5674;2.0186,.4931,-.2022;2.3055,-1.0194,-.6092;3.4591,.9726,.2887;-3.7524,-.252,1.1233;1.3626,1.3269,-1.2385;-1.2826,-.5098,.1332;-.741,.6292,.9704;-3.3699,-1.7874,-1.0458;-4.839,-1.9019,-1.3982;2.9797,-1.3146,-1.8448;3.6675,2.3327,.6925;-1.202,-1.4652,.6544;-.7764,-.5831,-.8305;-.7653,1.5793,.4392;-1.3216,.7453,1.8858;-2.7417,-1.809,-1.9382;-3.05,-2.5869,-.3751;-5.4685,-1.8752,-.5101;-5.1579,-1.1075,-2.0727;-5.017,-2.8527,-1.8991;2.9428,-2.3929,-1.9686;4.0202,-.9939,-1.8079;2.4823,-.8422,-2.6908;4.7294,2.4417,.8925;3.1094,2.5587,1.6013;3.3777,3.0295,-.0928; 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:-3.0431,-.2072,-.217;.9535,.3146,1.5674;2.0186,.4931,-.2022;2.3055,-1.0194,-.6092;3.4591,.9726,.2887;-3.7524,-.252,1.1233;1.3626,1.3269,-1.2385;-1.2826,-.5098,.1332;-.741,.6292,.9704;-3.3699,-1.7874,-1.0458;-4.839,-1.9019,-1.3982;2.9797,-1.3146,-1.8448;3.6675,2.3327,.6925;-1.202,-1.4652,.6544;-.7764,-.5831,-.8305;-.7653,1.5793,.4392;-1.3216,.7453,1.8858;-2.7417,-1.809,-1.9382;-3.05,-2.5869,-.3751;-5.4685,-1.8752,-.5101;-5.1579,-1.1075,-2.0727;-5.017,-2.8527,-1.8991;2.9428,-2.3929,-1.9686;4.0202,-.9939,-1.8079;2.4823,-.8422,-2.6908;4.7294,2.4417,.8925;3.1094,2.5587,1.6013;3.3777,3.0295,-.0928; 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 1654 GEPOL Volume 1690.8252 GEPOL Surface-area 960.5451 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50197896 1260.95031562 -2937.45229458 -4817.29233502 1879.84004044 -0.04296075 -3348.38912052 1671.88714156 2.00276026 65.000063210234 65.000063210234 130.000126420468 -105.493239181348 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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152.6064 153.0723 153.3507 153.6014 154.6887 154.9649 155.0992 155.2878 155.5925 155.7234 156.8118 157.2891 157.3733 159.0626 160.4945 161.4951 163.0712 163.6203 167.0765 167.6505 168.3930 170.3455 173.6935 175.0971 175.4834 175.8124 176.4163 176.9361 179.8653 182.4084 182.5330 183.0349 184.4184 184.8394 186.1995 186.6096 187.2013 187.8484 188.3260 188.9311 189.5736 190.0297 190.2513 190.5709 190.6979 191.5394 192.3135 192.6231 195.0680 197.0094 197.6278 198.9874 199.6755 201.5848 209.4481 214.1163 231.2664 237.0063 246.9903 252.1676 256.1960 260.1293 260.3365 263.6545 457.9438 528.9096 563.9132 632.8464 634.8899 636.1905 641.8810 642.0857 645.9610 1189.2340 1192.7576 1200.0078 1201.4791 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 0.484389 -0.170626 0.859797 -0.355556 -0.361090 -0.704141 -0.642307 -0.176096 -0.090473 -0.129295 -0.256595 -0.114253 -0.104594 0.125105 0.125936 0.130625 0.135310 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