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 49 50 51 52 Br F F O O O C C 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 H H H H 1 2 2 3 3 3 4 4 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 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.2875,-3.431,-1.3638;1.8573,-5.3608,.4227;2.0225,-3.3725,1.2151;-3.131,.4325,-1.294;.044,-4.3516,.9397;.5518,4.7142,.0241;-4.1228,-.4625,.6932;-3.5785,.7847,-.0069;-3.0131,-1.5071,.7489;-5.3673,-.9591,-.0432;-4.5367,-.0618,2.113;-3.1084,-2.7392,.1093;-1.8365,-1.2367,1.4509;-2.4553,1.4665,-1.9683;-2.0762,-3.6659,.1621;-.7962,-2.1493,1.5229;-.9282,-3.3613,.8659;-1.1342,1.8045,-1.3253;-.8375,3.1118,-.969;-.2104,.7961,-1.0584;.3674,3.4119,-.3439;.9834,1.1028,-.4273;1.2828,2.4084,-.0586;1.2691,-4.1704,.4464;1.8108,5.2485,.0731;2.7139,5.0943,-.9722;2.1365,6.0114,1.1848;3.9569,5.7039,-.8876;3.3792,6.6267,1.25;4.2962,6.4699,.2204;-4.3679,1.5487,-.0665;-2.7661,1.2166,.5916;-5.8029,-1.8317,.4471;-6.128,-.1761,-.0425;-5.1749,-1.2228,-1.0833;-5.3233,.6951,2.0827;-3.7085,.3519,2.6895;-4.9256,-.9209,2.6615;-3.9949,-3.003,-.4503;-1.7112,-.2908,1.9625;-2.2943,1.1072,-2.9879;-3.0771,2.369,-2.0402;-2.171,-4.6194,-.3417;.0877,-1.906,2.0963;-1.5501,3.9055,-1.1636;-.4276,-.228,-1.3356;1.6958,.3173,-.2085;2.2146,2.6263,.4475;2.4541,4.5092,-1.8457;1.4205,6.1255,1.9892;4.6615,5.5829,-1.7004;3.6316,7.2239,2.1167;5.2669,6.9445,.2777; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3414.7531684804 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 5.676e-06 Time for diagonalization 0.837 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.819 sec Total time needed 1.676 sec 35 9 9 8 8 8 6 6 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 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.2875,-3.431,-1.3638;1.8573,-5.3608,.4227;2.0225,-3.3725,1.2151;-3.131,.4325,-1.294;.044,-4.3516,.9397;.5518,4.7142,.0241;-4.1228,-.4625,.6932;-3.5785,.7847,-.0069;-3.0131,-1.5071,.7489;-5.3673,-.9591,-.0432;-4.5367,-.0618,2.113;-3.1084,-2.7392,.1093;-1.8365,-1.2367,1.4509;-2.4553,1.4665,-1.9683;-2.0762,-3.6659,.1621;-.7962,-2.1493,1.5229;-.9282,-3.3613,.8659;-1.1342,1.8045,-1.3253;-.8375,3.1118,-.969;-.2104,.7961,-1.0584;.3674,3.4119,-.3439;.9834,1.1028,-.4273;1.2828,2.4084,-.0586;1.2691,-4.1704,.4464;1.8108,5.2485,.0731;2.7139,5.0943,-.9722;2.1365,6.0114,1.1848;3.9569,5.7039,-.8876;3.3792,6.6267,1.25;4.2962,6.4699,.2204;-4.3679,1.5487,-.0665;-2.7661,1.2166,.5916;-5.8029,-1.8317,.4471;-6.128,-.1761,-.0425;-5.1749,-1.2228,-1.0833;-5.3233,.6951,2.0827;-3.7085,.3519,2.6895;-4.9256,-.9209,2.6615;-3.9949,-3.003,-.4503;-1.7112,-.2908,1.9625;-2.2943,1.1072,-2.9879;-3.0771,2.369,-2.0402;-2.171,-4.6194,-.3417;.0877,-1.906,2.0963;-1.5501,3.9055,-1.1636;-.4276,-.228,-1.3356;1.6958,.3173,-.2085;2.2146,2.6263,.4475;2.4541,4.5092,-1.8457;1.4205,6.1255,1.9892;4.6615,5.5829,-1.7004;3.6316,7.2239,2.1167;5.2669,6.9445,.2777; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.2875,-3.431,-1.3638;1.8573,-5.3608,.4227;2.0225,-3.3725,1.2151;-3.131,.4325,-1.294;.044,-4.3516,.9397;.5518,4.7142,.0241;-4.1228,-.4625,.6932;-3.5785,.7847,-.0069;-3.0131,-1.5071,.7489;-5.3673,-.9591,-.0432;-4.5367,-.0618,2.113;-3.1084,-2.7392,.1093;-1.8365,-1.2367,1.4509;-2.4553,1.4665,-1.9683;-2.0762,-3.6659,.1621;-.7962,-2.1493,1.5229;-.9282,-3.3613,.8659;-1.1342,1.8045,-1.3253;-.8375,3.1118,-.969;-.2104,.7961,-1.0584;.3674,3.4119,-.3439;.9834,1.1028,-.4273;1.2828,2.4084,-.0586;1.2691,-4.1704,.4464;1.8108,5.2485,.0731;2.7139,5.0943,-.9722;2.1365,6.0114,1.1848;3.9569,5.7039,-.8876;3.3792,6.6267,1.25;4.2962,6.4699,.2204;-4.3679,1.5487,-.0665;-2.7661,1.2166,.5916;-5.8029,-1.8317,.4471;-6.128,-.1761,-.0425;-5.1749,-1.2228,-1.0833;-5.3233,.6951,2.0827;-3.7085,.3519,2.6895;-4.9256,-.9209,2.6615;-3.9949,-3.003,-.4503;-1.7112,-.2908,1.9625;-2.2943,1.1072,-2.9879;-3.0771,2.369,-2.0402;-2.171,-4.6194,-.3417;.0877,-1.906,2.0963;-1.5501,3.9055,-1.1636;-.4276,-.228,-1.3356;1.6958,.3173,-.2085;2.2146,2.6263,.4475;2.4541,4.5092,-1.8457;1.4205,6.1255,1.9892;4.6615,5.5829,-1.7004;3.6316,7.2239,2.1167;5.2669,6.9445,.2777; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 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 3030 GEPOL Volume 3263.9396 GEPOL Surface-area 1692.6244 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -3928.11574005 3414.75316848 -7342.86890853 -12226.55730667 4883.68839813 -0.02239541 -7846.90321292 3918.78747287 2.00238040 121.999940380729 121.999940380729 243.999880761457 -198.379742185829 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 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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 1264 1265 1266 1267 1268 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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156.0248 156.2876 156.6443 156.9703 157.1824 157.3565 157.7876 157.9014 158.3702 158.5535 159.0633 159.5501 159.9397 159.9958 160.3441 160.5267 160.7077 161.4693 161.6297 162.0584 162.5314 164.1301 164.2327 164.7693 165.7099 166.8407 167.1741 168.6840 169.1591 170.3420 171.4289 172.2431 172.7510 172.9578 173.2428 174.0508 175.8864 176.8870 177.5929 178.0961 180.9749 183.0188 185.0566 185.2550 186.8368 187.3261 188.3497 188.4037 188.5804 188.6320 188.7710 189.5293 189.7951 190.0031 191.1888 191.3333 192.1593 193.2939 194.6056 195.5473 195.7156 195.8972 197.7137 200.1190 200.6073 201.8376 202.0707 204.4453 204.7148 206.2492 206.6625 206.9831 207.9604 209.8782 228.1342 229.8668 231.6239 232.5679 239.7269 241.7783 244.6900 245.2858 247.0225 247.7982 618.0822 620.9053 621.4217 624.4736 628.1939 631.4619 631.9310 633.4970 633.8319 634.2921 634.7562 635.1878 636.0632 636.5477 636.6834 637.7048 638.6208 640.1470 642.4516 648.3278 651.3632 657.1249 657.4455 658.0804 1209.5775 1211.7696 1214.9539 1556.5259 1558.8927 -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 49 50 51 52 Br F F O O O C C 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 H H H H -0.078970 -0.150294 -0.159851 -0.364238 -0.268450 -0.328965 0.400059 -0.091650 -0.048519 -0.369048 -0.336847 -0.173280 -0.233555 0.064793 -0.137188 -0.153099 0.138337 0.008362 -0.220825 -0.236166 0.266974 -0.116337 -0.193130 0.431521 0.271044 -0.185310 -0.239380 -0.146983 -0.126674 -0.178969 0.106023 0.106367 0.108693 0.102537 0.098369 0.103888 0.102013 0.109546 0.144861 0.140384 0.110164 0.094340 0.148351 0.150680 0.128526 0.122772 0.146001 0.155405 0.157282 0.145555 0.159165 0.157817 0.157894 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 Br F F O O O C C 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 H H H H 35.0790 9.1503 9.1599 8.3642 8.2684 8.3290 5.5999 6.0917 6.0485 6.3690 6.3368 6.1733 6.2336 5.9352 6.1372 6.1531 5.8617 5.9916 6.2208 6.2362 5.7330 6.1163 6.1931 5.5685 5.7290 6.1853 6.2394 6.1470 6.1267 6.1790 0.8940 0.8936 0.8913 0.8975 0.9016 0.8961 0.8980 0.8905 0.8551 0.8596 0.8898 0.9057 0.8516 0.8493 0.8715 0.8772 0.8540 0.8446 0.8427 0.8544 0.8408 0.8422 0.8421 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0790 -0.1503 -0.1599 -0.3642 -0.2684 -0.3290 0.4001 -0.0917 -0.0485 -0.3690 -0.3368 -0.1733 -0.2336 0.0648 -0.1372 -0.1531 0.1383 0.0084 -0.2208 -0.2362 0.2670 -0.1163 -0.1931 0.4315 0.2710 -0.1853 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-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 1.0588 1.1513 1.1049 0.9557 0.9778 0.8316 1.1899 0.9567 0.9226 0.9285 0.8714 0.8965 0.9272 0.9800 0.9856 1.3488 1.3255 1.0024 0.9920 0.9926 0.9856 0.9827 0.9927 1.4655 0.9686 1.4805 1.0006 0.9037 0.9735 1.0276 1.4236 0.9805 1.3814 0.9784 1.4241 1.3473 1.3917 0.9806 1.4237 0.9931 1.3657 1.4147 0.9814 0.9688 1.3539 1.3923 1.4204 0.9713 1.4272 0.9834 1.4092 0.9764 1.4088 0.9777 0.9810 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.029284311 -3928.145024361617 -44.76455 44.03029 -0.73426 69.28199 -68.04953 1.23245 15.98493 -15.75443 0.23050 1.45300 3.69323