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 Cl Cl Cl P O O O O C C C C H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:1.0259,1.567,-1.0689;2.8429,.6763,.9754;1.9114,-1.1795,-1.0033;-1.3121,-.5253,.0144;-2.035,.8962,-.0873;-2.0635,-1.2365,1.2268;.063,.8147,1.8802;-1.236,-1.2829,-1.2576;.2768,-.1558,.9049;1.4544,.2044,-.014;-2.388,1.5374,-1.3194;-3.4437,-1.6112,1.0976;.5646,-1.0752,1.4241;-.3007,1.6203,1.49;-1.9577,2.5351,-1.3239;-3.4716,1.6125,-1.3677;-2.033,.9901,-2.1899;-3.6959,-2.1882,1.9826;-3.6064,-2.227,.2134;-4.0835,-.7306,1.0507; 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 684 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 528 ENuc 1347.2144339558 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 1.695e-04 Time for diagonalization 0.091 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.138 sec 17 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:1.0259,1.567,-1.0689;2.8429,.6763,.9754;1.9114,-1.1795,-1.0033;-1.3121,-.5253,.0144;-2.035,.8962,-.0873;-2.0635,-1.2365,1.2268;.063,.8147,1.8802;-1.236,-1.2829,-1.2576;.2768,-.1558,.9049;1.4544,.2044,-.014;-2.388,1.5374,-1.3194;-3.4437,-1.6112,1.0976;.5646,-1.0752,1.4241;-.3007,1.6203,1.49;-1.9577,2.5351,-1.3239;-3.4716,1.6125,-1.3677;-2.033,.9901,-2.1899;-3.6959,-2.1882,1.9826;-3.6064,-2.227,.2134;-4.0835,-.7306,1.0507; 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" 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:1.0259,1.567,-1.0689;2.8429,.6763,.9754;1.9114,-1.1795,-1.0033;-1.3121,-.5253,.0144;-2.035,.8962,-.0873;-2.0635,-1.2365,1.2268;.063,.8147,1.8802;-1.236,-1.2829,-1.2576;.2768,-.1558,.9049;1.4544,.2044,-.014;-2.388,1.5374,-1.3194;-3.4437,-1.6112,1.0976;.5646,-1.0752,1.4241;-.3007,1.6203,1.49;-1.9577,2.5351,-1.3239;-3.4716,1.6125,-1.3677;-2.033,.9901,-2.1899;-3.6959,-2.1882,1.9826;-3.6064,-2.227,.2134;-4.0835,-.7306,1.0507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 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 1158 GEPOL Volume 1625.9874 GEPOL Surface-area 856.5881 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2180.27355329 1347.21443396 -3527.48798725 -5690.31414795 2162.82616070 -0.02990854 -4355.91097594 2175.63742265 2.00213093 65.000030190882 65.000030190882 130.000060381765 -121.429502289872 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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194.9414 196.8100 198.8939 199.3374 202.1868 203.2003 206.5502 217.2491 221.5356 221.7102 222.0762 222.3229 222.8122 223.5652 224.1204 224.6299 225.2884 225.6204 225.7913 226.9193 227.9090 228.7263 228.8745 232.3621 237.9038 294.6186 295.0641 295.1437 296.4229 296.6255 298.2096 309.8395 310.6057 311.7515 464.2812 597.8612 627.8552 642.2687 643.2424 696.1841 698.4987 700.0772 1194.4324 1200.9235 1202.0482 1202.5744 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H -0.051704 -0.041947 -0.034687 0.820031 -0.359436 -0.350139 -0.368973 -0.629200 0.029471 0.081362 -0.100765 -0.124040 0.150272 0.243616 0.118966 0.127035 0.116629 0.129825 0.118610 0.125075 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H 17.0517 17.0419 17.0347 14.1800 8.3594 8.3501 8.3690 8.6292 5.9705 5.9186 6.1008 6.1240 0.8497 0.7564 0.8810 0.8730 0.8834 0.8702 0.8814 0.8749 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 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