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:-3.164,.1393,.2195;1.1142,-.2801,1.2126;1.9439,.3649,-.5832;3.3727,-.3378,-.5486;2.3057,1.9042,-.4341;-3.6707,.237,1.6473;1.0962,.1399,-1.7767;-1.497,-.5843,.3236;-.5857,.3797,1.0535;-4.0069,-1.2821,-.5298;-3.63,-1.4792,-1.9848;3.5084,-1.7481,-.7846;3.1606,2.4147,.5956;-1.5742,-1.539,.848;-1.1512,-.7606,-.6948;-.5504,1.3583,.5744;-.9189,.5296,2.0794;-3.7955,-2.1617,.0814;-5.0688,-1.0485,-.431;-3.7954,-.5752,-2.5701;-2.5916,-1.7821,-2.1068;-4.2502,-2.2657,-2.4126;4.555,-1.9292,-1.0125;2.8979,-2.0717,-1.6271;3.2319,-2.3148,.1037;2.8848,2.0218,1.575;3.0333,3.4938,.6006;4.2023,2.1756,.3872; 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 1266.2736522603 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 1.593e-04 Time for diagonalization 0.141 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.217 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:-3.164,.1393,.2195;1.1142,-.2801,1.2126;1.9439,.3649,-.5832;3.3727,-.3378,-.5486;2.3057,1.9042,-.4341;-3.6707,.237,1.6473;1.0962,.1399,-1.7767;-1.497,-.5843,.3236;-.5857,.3797,1.0535;-4.0069,-1.2821,-.5298;-3.63,-1.4792,-1.9848;3.5084,-1.7481,-.7846;3.1606,2.4147,.5956;-1.5742,-1.539,.848;-1.1512,-.7606,-.6948;-.5504,1.3583,.5744;-.9189,.5296,2.0794;-3.7955,-2.1617,.0814;-5.0688,-1.0485,-.431;-3.7954,-.5752,-2.5701;-2.5916,-1.7821,-2.1068;-4.2502,-2.2657,-2.4126;4.555,-1.9292,-1.0125;2.8979,-2.0717,-1.6271;3.2319,-2.3148,.1037;2.8848,2.0218,1.575;3.0333,3.4938,.6006;4.2023,2.1756,.3872; 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:-3.164,.1393,.2195;1.1142,-.2801,1.2126;1.9439,.3649,-.5832;3.3727,-.3378,-.5486;2.3057,1.9042,-.4341;-3.6707,.237,1.6473;1.0962,.1399,-1.7767;-1.497,-.5843,.3236;-.5857,.3797,1.0535;-4.0069,-1.2821,-.5298;-3.63,-1.4792,-1.9848;3.5084,-1.7481,-.7846;3.1606,2.4147,.5956;-1.5742,-1.539,.848;-1.1512,-.7606,-.6948;-.5504,1.3583,.5744;-.9189,.5296,2.0794;-3.7955,-2.1617,.0814;-5.0688,-1.0485,-.431;-3.7954,-.5752,-2.5701;-2.5916,-1.7821,-2.1068;-4.2502,-2.2657,-2.4126;4.555,-1.9292,-1.0125;2.8979,-2.0717,-1.6271;3.2319,-2.3148,.1037;2.8848,2.0218,1.575;3.0333,3.4938,.6006;4.2023,2.1756,.3872; 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 1647 GEPOL Volume 1668.3843 GEPOL Surface-area 938.0128 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50145088 1266.27365226 -2942.77510314 -4827.76967181 1884.99456866 -0.04481509 -3348.36352355 1671.86207267 2.00277498 65.000000626107 65.000000626107 130.000001252215 -105.492144903069 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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152.5310 152.8508 153.0679 153.5626 153.7985 154.4545 154.7868 155.4994 155.8926 156.1993 156.6315 157.7563 157.9437 159.0934 160.2010 162.0523 162.3512 165.1602 166.7167 167.2776 168.7985 169.7760 173.5452 174.9375 175.4542 176.1946 176.5746 177.6242 180.7420 182.1608 183.1709 183.2823 183.7582 184.7219 185.6467 186.4545 187.3475 187.6166 188.7427 188.9916 189.5584 189.5736 190.3652 190.4757 190.8423 191.2854 192.3541 192.5454 194.8561 196.2371 198.1879 198.5960 200.2130 202.8000 209.5125 213.8867 231.7058 237.4485 247.6563 252.2245 255.4213 260.1465 260.4545 263.8561 457.1768 528.7038 562.9229 632.6204 634.8437 636.8759 642.0389 642.2756 645.9644 1188.9090 1193.3788 1200.1841 1200.5293 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 0.483601 -0.195772 0.850418 -0.350393 -0.350242 -0.707430 -0.638927 -0.185298 -0.085934 -0.098964 -0.287205 -0.108119 -0.102510 0.128690 0.122043 0.131194 0.139128 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