Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 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 Br Br Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7587,.4778,.0152;2.5042,-1.1041,2.8239;1.0267,-3.1573,.9711;4.1371,-2.8487,.776;-2.4275,-1.1461,-.9607;-1.8218,-.1904,.9668;-3.9996,3.3451,-2.4595;-5.112,-2.6046,-2.2175;.4687,.7835,-1.0839;.9861,-.0721,.0317;-.1998,-.5446,-.7634;2.2859,-.8185,-.0495;1.1762,.8463,-2.4156;-.1878,2.088,-.7035;-1.5285,-.5955,-.1262;2.4854,-1.8741,1.0513;-3.7823,-1.1057,-.5413;-4.3514,.2968,-.5487;-4.5065,-1.9531,-1.4911;-3.928,1.2111,-1.5036;-5.288,.6589,.4079;-4.4397,2.4998,-1.4849;-5.8091,1.9445,.3975;-5.3902,2.8735,-.5414;-3.835,4.6777,-2.187;-4.2992,5.5832,-3.129;-3.1754,5.1137,-1.0441;-4.0974,6.9413,-2.926;-2.9926,6.4747,-.8485;-3.4506,7.3931,-1.7844;.7515,.3142,1.0187;-.0295,-1.3121,-1.5109;2.3837,-1.3286,-1.0116;1.9379,1.6267,-2.4147;1.6535,-.0928,-2.6955;.4587,1.0892,-3.2013;-.9092,2.3941,-1.4635;-.7009,2.0506,.2559;.5703,2.8703,-.6363;-3.9027,-1.5539,.4512;-3.2001,.9429,-2.26;-5.6062,-.0538,1.1581;-6.546,2.2319,1.1357;-5.8043,3.8737,-.5338;-4.8085,5.2264,-4.0156;-2.802,4.4049,-.3144;-4.4571,7.6476,-3.6631;-2.481,6.8168,.0419;-3.3012,8.453,-1.6259; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5535.0225007086 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 6.251e-06 Time for diagonalization 0.431 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.427 sec Total time needed 0.866 sec 35 35 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7587,.4778,.0152;2.5042,-1.1041,2.8239;1.0267,-3.1573,.9711;4.1371,-2.8487,.776;-2.4275,-1.1461,-.9607;-1.8218,-.1904,.9668;-3.9996,3.3451,-2.4595;-5.112,-2.6046,-2.2175;.4687,.7835,-1.0839;.9861,-.0721,.0317;-.1998,-.5446,-.7634;2.2859,-.8185,-.0495;1.1762,.8463,-2.4156;-.1878,2.088,-.7035;-1.5285,-.5955,-.1262;2.4854,-1.8741,1.0513;-3.7823,-1.1057,-.5413;-4.3514,.2968,-.5487;-4.5065,-1.9531,-1.4911;-3.928,1.2111,-1.5036;-5.288,.6589,.4079;-4.4397,2.4998,-1.4849;-5.8091,1.9445,.3975;-5.3902,2.8735,-.5414;-3.835,4.6777,-2.187;-4.2992,5.5832,-3.129;-3.1754,5.1137,-1.0441;-4.0974,6.9413,-2.926;-2.9926,6.4747,-.8485;-3.4506,7.3931,-1.7844;.7515,.3142,1.0187;-.0295,-1.3121,-1.5109;2.3837,-1.3286,-1.0116;1.9379,1.6267,-2.4147;1.6535,-.0928,-2.6955;.4587,1.0892,-3.2013;-.9092,2.3941,-1.4635;-.7009,2.0506,.2559;.5703,2.8703,-.6363;-3.9027,-1.5539,.4512;-3.2001,.9429,-2.26;-5.6062,-.0538,1.1581;-6.546,2.2319,1.1357;-5.8043,3.8737,-.5338;-4.8085,5.2264,-4.0156;-2.802,4.4049,-.3144;-4.4571,7.6476,-3.6631;-2.481,6.8168,.0419;-3.3012,8.453,-1.6259; 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 "1-OCTANOL" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7587,.4778,.0152;2.5042,-1.1041,2.8239;1.0267,-3.1573,.9711;4.1371,-2.8487,.776;-2.4275,-1.1461,-.9607;-1.8218,-.1904,.9668;-3.9996,3.3451,-2.4595;-5.112,-2.6046,-2.2175;.4687,.7835,-1.0839;.9861,-.0721,.0317;-.1998,-.5446,-.7634;2.2859,-.8185,-.0495;1.1762,.8463,-2.4156;-.1878,2.088,-.7035;-1.5285,-.5955,-.1262;2.4854,-1.8741,1.0513;-3.7823,-1.1057,-.5413;-4.3514,.2968,-.5487;-4.5065,-1.9531,-1.4911;-3.928,1.2111,-1.5036;-5.288,.6589,.4079;-4.4397,2.4998,-1.4849;-5.8091,1.9445,.3975;-5.3902,2.8735,-.5414;-3.835,4.6777,-2.187;-4.2992,5.5832,-3.129;-3.1754,5.1137,-1.0441;-4.0974,6.9413,-2.926;-2.9926,6.4747,-.8485;-3.4506,7.3931,-1.7844;.7515,.3142,1.0187;-.0295,-1.3121,-1.5109;2.3837,-1.3286,-1.0116;1.9379,1.6267,-2.4147;1.6535,-.0928,-2.6955;.4587,1.0892,-3.2013;-.9092,2.3941,-1.4635;-.7009,2.0506,.2559;.5703,2.8703,-.6363;-3.9027,-1.5539,.4512;-3.2001,.9429,-2.26;-5.6062,-.0538,1.1581;-6.546,2.2319,1.1357;-5.8043,3.8737,-.5338;-4.8085,5.2264,-4.0156;-2.802,4.4049,-.3144;-4.4571,7.6476,-3.6631;-2.481,6.8168,.0419;-3.3012,8.453,-1.6259; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2640 GEPOL Volume 4383.0320 GEPOL Surface-area 1995.3252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14505269 5535.02250071 -16962.16755339 -26900.49613944 9938.32858605 -0.03162005 -22834.81194777 11407.66689508 2.00170746 160.999949565359 160.999949565359 321.999899130718 -389.800656363034 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 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1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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149.1819 149.5964 150.0084 150.2178 150.2378 150.3914 150.7139 151.2079 151.3386 151.7869 152.0543 152.2899 152.7032 153.1103 153.4793 154.1917 154.7605 154.8410 155.0933 155.2354 155.8123 155.8993 156.5838 156.7519 157.0480 157.3931 157.5406 158.0961 158.2699 159.2770 159.4065 159.7103 159.8465 159.9978 160.4092 160.8372 160.9343 161.0929 161.5311 162.2021 162.9082 164.2637 164.4874 165.5015 166.8317 167.9098 169.5334 169.7840 172.1835 172.2718 172.8272 173.3710 174.2834 175.4741 177.5850 177.9490 179.1318 180.8074 182.3887 185.4072 186.4090 187.2521 187.5517 189.1353 189.9253 192.0433 192.2478 193.2145 195.8891 196.2242 199.0192 202.0670 204.9132 206.5310 207.2142 209.7682 211.2766 211.6946 212.8513 605.2449 618.2989 621.0722 625.6625 627.4981 631.2881 631.4894 631.8130 632.4131 633.8141 634.3600 635.1712 636.5586 636.7985 638.0200 639.7645 641.8481 642.9277 648.2337 651.2753 657.4680 658.0921 876.1196 1201.4892 1213.4686 1215.7929 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br Br Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.081217 -0.011943 -0.012194 -0.001563 -0.275684 -0.415369 -0.330451 -0.085512 0.117568 -0.085508 -0.154990 -0.167020 -0.265843 -0.269334 0.367807 0.038682 0.405014 0.026234 -0.228228 -0.248322 -0.197307 0.240632 -0.128942 -0.169633 0.276189 -0.239928 -0.178025 -0.126312 -0.157786 -0.174204 0.116219 0.120593 0.167674 0.099493 0.092277 0.110219 0.093022 0.098355 0.107861 0.145944 0.141006 0.143175 0.159901 0.158238 0.146311 0.158567 0.157409 0.158959 0.157965 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 Br Br Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 35.0812 35.0119 35.0122 35.0016 8.2757 8.4154 8.3305 7.0855 5.8824 6.0855 6.1550 6.1670 6.2658 6.2693 5.6322 5.9613 5.5950 5.9738 6.2282 6.2483 6.1973 5.7594 6.1289 6.1696 5.7238 6.2399 6.1780 6.1263 6.1578 6.1742 0.8838 0.8794 0.8323 0.9005 0.9077 0.8898 0.9070 0.9016 0.8921 0.8541 0.8590 0.8568 0.8401 0.8418 0.8537 0.8414 0.8426 0.8410 0.8420 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0812 -0.0119 -0.0122 -0.0016 -0.2757 -0.4154 -0.3305 -0.0855 0.1176 -0.0855 -0.1550 -0.1670 -0.2658 -0.2693 0.3678 0.0387 0.4050 0.0262 -0.2282 -0.2483 -0.1973 0.2406 -0.1289 -0.1696 0.2762 -0.2399 -0.1780 -0.1263 -0.1578 -0.1742 0.1162 0.1206 0.1677 0.0995 0.0923 0.1102 0.0930 0.0984 0.1079 0.1459 0.1410 0.1432 0.1599 0.1582 0.1463 0.1586 0.1574 0.1590 0.1580 1.1833 1.2232 1.2253 1.2299 2.1176 2.0943 2.0587 3.1127 3.8639 3.7483 3.8583 4.0766 3.8951 3.8929 4.2012 4.3536 3.7109 3.6227 4.0749 4.0114 3.9952 3.7954 3.9034 3.9079 3.6740 4.0177 3.8947 3.8902 3.9091 3.8984 1.0457 1.0244 0.9934 1.0051 1.0036 1.0033 1.0031 1.0147 1.0053 1.0139 1.0236 1.0029 0.9902 0.9948 1.0076 0.9952 0.9894 0.9908 0.9901 1.1833 1.2232 1.2253 1.2299 2.1176 2.0943 2.0587 3.1127 3.8639 3.7483 3.8583 4.0766 3.8951 3.8929 4.2012 4.3536 3.7109 3.6227 4.0749 4.0114 3.9952 3.7954 3.9034 3.9079 3.6740 4.0177 3.8947 3.8902 3.9091 3.8984 1.0457 1.0244 0.9934 1.0051 1.0036 1.0033 1.0031 1.0147 1.0053 1.0139 1.0236 1.0029 0.9902 0.9948 1.0076 0.9952 0.9894 0.9908 0.9901 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0547 1.0939 1.0847 1.1190 1.1413 0.8574 1.9618 0.9709 0.9088 3.0558 0.9663 0.8533 0.9456 0.9413 0.9483 0.8899 0.9649 0.9987 1.0141 0.9852 0.9954 0.9938 0.9867 0.9868 0.9926 0.9852 0.9851 0.8952 0.9331 0.9825 1.3498 1.3782 1.4108 0.9810 1.4363 0.9883 1.3614 1.4164 0.9774 0.9689 1.3981 1.3370 1.4323 0.9834 1.4233 0.9728 1.4068 0.9796 1.4125 0.9767 0.9819 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.030973533 -11427.176026219342 -140.02877 140.18478 0.15601 104.99362 -103.17247 1.82116 -62.04908 62.12663 0.07755 1.82947 4.65015