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:1.8037,.197,-1.5234;2.682,.2345,1.2055;1.1691,-2.0106,.2162;-1.4769,-.0426,-.3268;-2.554,.9453,.3103;-1.9518,-1.4571,.2177;.2066,1.82,.3928;-1.3683,-.0299,-1.8024;.074,.442,.5754;1.3611,-.2571,.1208;-2.8353,2.2521,-.2056;-2.1914,-1.7683,1.5956;-.0702,.1785,1.6309;.3735,2.2407,1.2445;-3.9156,2.3484,-.2886;-2.3947,2.414,-1.1884;-2.4603,3.0036,.4856;-2.7465,-2.7023,1.6134;-2.7807,-.9977,2.0907;-1.2521,-1.9063,2.1309; 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 1348.9252570623 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 2.147e-04 Time for diagonalization 0.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.133 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:1.8037,.197,-1.5234;2.682,.2345,1.2055;1.1691,-2.0106,.2162;-1.4769,-.0426,-.3268;-2.554,.9453,.3103;-1.9518,-1.4571,.2177;.2066,1.82,.3928;-1.3683,-.0299,-1.8024;.074,.442,.5754;1.3611,-.2571,.1208;-2.8353,2.2521,-.2056;-2.1914,-1.7683,1.5956;-.0702,.1785,1.6309;.3735,2.2407,1.2445;-3.9156,2.3484,-.2886;-2.3947,2.414,-1.1884;-2.4603,3.0036,.4856;-2.7465,-2.7023,1.6134;-2.7807,-.9977,2.0907;-1.2521,-1.9063,2.1309; 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:1.8037,.197,-1.5234;2.682,.2345,1.2055;1.1691,-2.0106,.2162;-1.4769,-.0426,-.3268;-2.554,.9453,.3103;-1.9518,-1.4571,.2177;.2066,1.82,.3928;-1.3683,-.0299,-1.8024;.074,.442,.5754;1.3611,-.2571,.1208;-2.8353,2.2521,-.2056;-2.1914,-1.7683,1.5956;-.0702,.1785,1.6309;.3735,2.2407,1.2445;-3.9156,2.3484,-.2886;-2.3947,2.414,-1.1884;-2.4603,3.0036,.4856;-2.7465,-2.7023,1.6134;-2.7807,-.9977,2.0907;-1.2521,-1.9063,2.1309; 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 1167 GEPOL Volume 1640.1035 GEPOL Surface-area 866.3728 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2180.27212497 1348.92525706 -3529.19738203 -5694.03424917 2164.83686714 -0.04336416 -4355.90656210 2175.63443713 2.00213165 64.999944935600 64.999944935600 129.999889871200 -121.431383548331 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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194.0789 196.2620 198.6729 199.7722 201.9913 203.6605 205.7447 217.2307 221.4262 221.6247 222.1451 222.5361 222.6204 223.7297 224.0911 224.2538 225.3607 225.6460 225.7771 226.6777 227.7380 228.7822 228.8543 232.8896 238.5116 294.6005 295.1755 295.3323 296.6565 296.7930 297.5457 309.9968 310.6514 311.9789 463.5874 597.4719 628.4001 642.4223 643.2245 696.2025 698.6298 699.7338 1194.7546 1201.2651 1201.5061 1203.7626 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 -0.041572 -0.060091 -0.043740 0.843502 -0.355965 -0.346619 -0.394975 -0.635897 -0.020682 0.107452 -0.097718 -0.099354 0.167696 0.267974 0.125471 0.111791 0.114371 0.132162 0.125915 0.100282 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 17.0416 17.0601 17.0437 14.1565 8.3560 8.3466 8.3950 8.6359 6.0207 5.8925 6.0977 6.0994 0.8323 0.7320 0.8745 0.8882 0.8856 0.8678 0.8741 0.8997 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 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