Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl O N C C C C C C C C C C H H H H H H H H H 1 1 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 221.01909999999992 AuxInfo=1/0/N:14,13,7,10,6,12,5,11,9,8,2,1,4,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:23nClClO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s5;s5;s3s4;s1s6;s7;s2s9s10;s8;s12;s12;s4;s6;s7;s10;s13;s13;s13;s14;s14;/rC:2.5722,-1.8758,.168;3.9926,.9221,-.0718;-2.4288,-1.5763,-.0374;-1.9071,.6374,-.0343;-.5141,.6221,-.0374;.2595,-.5316,.0591;.1255,1.8598,-.1389;-2.7749,-.4062,-.0096;1.6434,-.4292,.0488;1.5011,1.9476,-.1477;2.2764,.8008,-.0553;-4.2193,-.0291,.0393;-5.1452,-.9415,-.7004;-4.6362,1.0097,.7606;-2.3179,1.5569,-.097;-.189,-1.5072,.1416;-.4587,2.7682,-.2116;1.9742,2.916,-.2282;-5.0414,-1.9721,-.3602;-6.1813,-.6386,-.5604;-4.9298,-.9345,-1.771;-5.6892,1.2485,.8313;-3.9681,1.6438,1.3287; 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 Number of auxiliary basis functions 789 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 582 ENuc 1019.3289111755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.860e-06 Time for diagonalization 0.100 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.188 sec 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 221.01909999999992 AuxInfo=1/0/N:14,13,7,10,6,12,5,11,9,8,2,1,4,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:23nClClO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s5;s5;s3s4;s1s6;s7;s2s9s10;s8;s12;s12;s4;s6;s7;s10;s13;s13;s13;s14;s14;/rC:2.5722,-1.8758,.168;3.9926,.9221,-.0718;-2.4288,-1.5763,-.0374;-1.9071,.6374,-.0343;-.5141,.6221,-.0374;.2595,-.5316,.0591;.1255,1.8598,-.1389;-2.7749,-.4062,-.0096;1.6434,-.4292,.0488;1.5011,1.9476,-.1477;2.2764,.8008,-.0553;-4.2193,-.0291,.0393;-5.1452,-.9415,-.7004;-4.6362,1.0097,.7606;-2.3179,1.5569,-.097;-.189,-1.5072,.1416;-.4587,2.7682,-.2116;1.9742,2.916,-.2282;-5.0414,-1.9721,-.3602;-6.1813,-.6386,-.5604;-4.9298,-.9345,-1.771;-5.6892,1.2485,.8313;-3.9681,1.6438,1.3287; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 221.01909999999992 AuxInfo=1/0/N:14,13,7,10,6,12,5,11,9,8,2,1,4,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:23nClClO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s5;s5;s3s4;s1s6;s7;s2s9s10;s8;s12;s12;s4;s6;s7;s10;s13;s13;s13;s14;s14;/rC:2.5722,-1.8758,.168;3.9926,.9221,-.0718;-2.4288,-1.5763,-.0374;-1.9071,.6374,-.0343;-.5141,.6221,-.0374;.2595,-.5316,.0591;.1255,1.8598,-.1389;-2.7749,-.4062,-.0096;1.6434,-.4292,.0488;1.5011,1.9476,-.1477;2.2764,.8008,-.0553;-4.2193,-.0291,.0393;-5.1452,-.9415,-.7004;-4.6362,1.0097,.7606;-2.3179,1.5569,-.097;-.189,-1.5072,.1416;-.4587,2.7682,-.2116;1.9742,2.916,-.2282;-5.0414,-1.9721,-.3602;-6.1813,-.6386,-.5604;-4.9298,-.9345,-1.771;-5.6892,1.2485,.8313;-3.9681,1.6438,1.3287; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 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! ( 0.1s) GEPOL surface points 825 GEPOL Volume 1701.0687 GEPOL Surface-area 906.6952 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -1436.93189664 1019.32891118 -2456.26080781 -3996.67938005 1540.41857224 -0.02473438 -2870.31167916 1433.37978252 2.00247814 58.999996167087 58.999996167087 117.999992334174 -92.478092246249 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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162.4910 163.7528 165.7538 168.3539 169.7841 171.1151 174.0434 176.6912 177.0641 179.5685 184.3901 185.5596 188.4824 192.4930 196.3080 199.0632 221.0248 221.7560 222.0588 222.7204 223.7316 224.0448 226.2978 227.7239 228.5061 230.9208 294.2397 295.1355 297.0097 297.8536 310.7501 314.1839 611.0799 623.2064 624.5914 627.9100 633.9222 635.8802 641.0676 643.4509 650.4008 650.9247 706.6711 720.8535 903.8518 1198.4969 -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 Cl Cl O N C C C C C C C C C C H H H H H H H H H -0.070637 -0.075768 -0.514434 -0.126970 0.189286 -0.200018 -0.231004 0.460268 0.078469 -0.089287 -0.007950 -0.131495 -0.212425 -0.211788 0.172202 0.144146 0.138887 0.147012 0.099708 0.093846 0.105697 0.119912 0.122342 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O N C C C C C C C C C C H H H H H H H H H 17.0706 17.0758 8.5144 7.1270 5.8107 6.2000 6.2310 5.5397 5.9215 6.0893 6.0079 6.1315 6.2124 6.2118 0.8278 0.8559 0.8611 0.8530 0.9003 0.9062 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