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:1.7365,-3.924,-1.5942;3.2606,-3.2233,.5122;2.6505,-1.567,-.7036;-4.0724,.4812,1.231;1.2575,-2.5124,.7513;.6957,1.8462,.3737;-4.1979,-1.2972,-.3758;-4.3977,.1969,-.1094;-2.7422,-1.6534,-.0983;-4.5242,-1.5569,-1.8506;-5.1741,-2.1022,.4818;-1.7226,-1.0358,-.8244;-2.364,-2.5658,.8817;-4.0087,1.8556,1.5213;-.3829,-1.2945,-.5857;-1.0291,-2.8542,1.1274;-.0482,-2.2137,.3957;-2.8232,2.5359,.8821;-1.5695,1.9369,.9431;-2.9653,3.7546,.2292;-.4781,2.5415,.3369;-1.8629,4.3625,-.3556;-.6138,3.7618,-.3168;2.2262,-2.7076,-.1422;1.8934,2.508,.312;2.7899,2.1382,-.6787;2.23,3.4725,1.2537;4.0419,2.7366,-.7223;3.4815,4.0676,1.1945;4.3914,3.703,.21;-3.776,.782,-.7996;-5.4428,.4697,-.3171;-4.3945,-2.6119,-2.0968;-5.561,-1.2917,-2.0676;-3.8908,-.979,-2.5249;-5.0958,-3.1723,.2815;-6.1981,-1.8044,.2487;-5.0282,-1.9521,1.5516;-1.9618,-.312,-1.593;-3.1067,-3.0763,1.4789;-4.9324,2.3698,1.2239;-3.939,1.9334,2.6095;.362,-.7627,-1.1596;-.7564,-3.5716,1.8912;-1.434,.9897,1.4516;-3.9391,4.2255,.1689;-1.9773,5.3092,-.868;.2306,4.2367,-.8;2.5118,1.3873,-1.4075;1.5277,3.75,2.0303;4.7432,2.4464,-1.494;3.7482,4.8161,1.9296;5.3673,4.1691,.172; 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 3515.3986632251 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 5.136e-06 Time for diagonalization 0.832 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.811 sec Total time needed 1.664 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:1.7365,-3.924,-1.5942;3.2606,-3.2233,.5122;2.6505,-1.567,-.7036;-4.0724,.4812,1.231;1.2575,-2.5124,.7513;.6957,1.8462,.3737;-4.1979,-1.2972,-.3758;-4.3977,.1969,-.1094;-2.7422,-1.6534,-.0983;-4.5242,-1.5569,-1.8506;-5.1741,-2.1022,.4818;-1.7226,-1.0358,-.8244;-2.364,-2.5658,.8817;-4.0087,1.8556,1.5213;-.3829,-1.2945,-.5857;-1.0291,-2.8542,1.1274;-.0482,-2.2137,.3957;-2.8232,2.5359,.8821;-1.5695,1.9369,.9431;-2.9653,3.7546,.2292;-.4781,2.5415,.3369;-1.8629,4.3625,-.3556;-.6138,3.7618,-.3168;2.2262,-2.7076,-.1422;1.8934,2.5079,.312;2.7899,2.1382,-.6787;2.23,3.4725,1.2537;4.0419,2.7366,-.7223;3.4815,4.0676,1.1945;4.3914,3.703,.21;-3.776,.782,-.7996;-5.4428,.4697,-.3171;-4.3945,-2.6119,-2.0968;-5.561,-1.2917,-2.0676;-3.8908,-.979,-2.5249;-5.0958,-3.1723,.2815;-6.1981,-1.8044,.2487;-5.0282,-1.9521,1.5516;-1.9618,-.312,-1.593;-3.1067,-3.0763,1.4789;-4.9324,2.3698,1.2239;-3.939,1.9334,2.6095;.362,-.7627,-1.1596;-.7564,-3.5716,1.8912;-1.434,.9897,1.4516;-3.9391,4.2255,.1689;-1.9773,5.3092,-.868;.2306,4.2367,-.8;2.5118,1.3873,-1.4075;1.5277,3.75,2.0303;4.7432,2.4464,-1.494;3.7482,4.8161,1.9296;5.3673,4.1691,.172; 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:1.7365,-3.924,-1.5942;3.2606,-3.2233,.5122;2.6505,-1.567,-.7036;-4.0724,.4812,1.231;1.2575,-2.5124,.7513;.6957,1.8462,.3737;-4.1979,-1.2972,-.3758;-4.3977,.1969,-.1094;-2.7422,-1.6534,-.0983;-4.5242,-1.5569,-1.8506;-5.1741,-2.1022,.4818;-1.7226,-1.0358,-.8244;-2.364,-2.5658,.8817;-4.0087,1.8556,1.5213;-.3829,-1.2945,-.5857;-1.0291,-2.8542,1.1274;-.0482,-2.2137,.3957;-2.8232,2.5359,.8821;-1.5695,1.9369,.9431;-2.9653,3.7546,.2292;-.4781,2.5415,.3369;-1.8629,4.3625,-.3556;-.6138,3.7618,-.3168;2.2262,-2.7076,-.1422;1.8934,2.508,.312;2.7899,2.1382,-.6787;2.23,3.4725,1.2537;4.0419,2.7366,-.7223;3.4815,4.0676,1.1945;4.3914,3.703,.21;-3.776,.782,-.7996;-5.4428,.4697,-.3171;-4.3945,-2.6119,-2.0968;-5.561,-1.2917,-2.0676;-3.8908,-.979,-2.5249;-5.0958,-3.1723,.2815;-6.1981,-1.8044,.2487;-5.0282,-1.9521,1.5516;-1.9618,-.312,-1.593;-3.1067,-3.0763,1.4789;-4.9324,2.3698,1.2239;-3.939,1.9334,2.6095;.362,-.7627,-1.1596;-.7564,-3.5716,1.8912;-1.434,.9897,1.4516;-3.9391,4.2255,.1689;-1.9773,5.3092,-.868;.2306,4.2367,-.8;2.5118,1.3873,-1.4075;1.5277,3.75,2.0303;4.7432,2.4464,-1.494;3.7482,4.8161,1.9296;5.3673,4.1691,.172; 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 3013 GEPOL Volume 3248.8607 GEPOL Surface-area 1711.2096 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -3928.11539037 3515.39866323 -7443.51405360 -12428.59308437 4985.07903078 -0.02293231 -7846.91169983 3918.79630945 2.00237805 122.000055489093 122.000055489093 244.000110978185 -198.381913821665 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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156.0588 156.4789 156.7130 156.9709 157.1971 157.5474 157.7361 158.0104 158.4643 158.6982 159.1302 159.5159 159.8724 160.0074 160.3544 160.5646 160.7307 161.4977 161.7030 162.5810 162.7575 164.1217 164.4680 165.1237 165.5249 165.9249 167.0282 167.5667 168.5754 170.5240 171.3138 172.7340 172.9011 173.4315 174.3012 174.4577 176.0070 176.6970 177.6734 178.0312 181.2753 183.2875 185.2266 186.0293 187.1546 187.9136 188.3516 188.3912 188.5877 188.6681 188.7146 189.4215 190.0226 190.3108 191.2644 191.4319 192.1714 192.3938 194.6679 195.8713 195.9942 196.5780 197.6968 200.1022 201.2541 202.1281 203.0049 204.6201 204.6685 206.1817 206.9496 207.1368 208.1119 209.6458 228.1811 229.9859 232.0621 232.6987 239.7462 241.8945 244.7236 245.5938 247.5714 248.7055 618.5800 620.6563 622.3572 624.3277 628.3387 631.6297 632.1842 633.3412 633.8931 634.2591 635.0495 635.2886 636.2503 636.4179 636.6991 637.6720 638.9464 640.5888 642.3827 648.3610 651.4343 657.4050 657.5395 658.1484 1210.0738 1211.7596 1216.6035 1556.9665 1559.1101 -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 -0.078314 -0.149369 -0.157956 -0.367479 -0.260436 -0.324923 0.401060 -0.088244 -0.073458 -0.334615 -0.371398 -0.214773 -0.168836 0.071306 -0.167353 -0.157308 0.166948 0.031449 -0.310457 -0.196781 0.300687 -0.141541 -0.207640 0.424354 0.243104 -0.227854 -0.170989 -0.133389 -0.149780 -0.169061 0.107508 0.107354 0.108217 0.103569 0.101627 0.108258 0.102524 0.099310 0.137081 0.143308 0.094587 0.107936 0.155345 0.146930 0.129376 0.139450 0.157510 0.152920 0.148621 0.157687 0.157765 0.157944 0.158220 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 35.0783 9.1494 9.1580 8.3675 8.2604 8.3249 5.5989 6.0882 6.0735 6.3346 6.3714 6.2148 6.1688 5.9287 6.1674 6.1573 5.8331 5.9686 6.3105 6.1968 5.6993 6.1415 6.2076 5.5756 5.7569 6.2279 6.1710 6.1334 6.1498 6.1691 0.8925 0.8926 0.8918 0.8964 0.8984 0.8917 0.8975 0.9007 0.8629 0.8567 0.9054 0.8921 0.8447 0.8531 0.8706 0.8605 0.8425 0.8471 0.8514 0.8423 0.8422 0.8421 0.8418 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 -0.0783 -0.1494 -0.1580 -0.3675 -0.2604 -0.3249 0.4011 -0.0882 -0.0735 -0.3346 -0.3714 -0.2148 -0.1688 0.0713 -0.1674 -0.1573 0.1669 0.0314 -0.3105 -0.1968 0.3007 -0.1415 -0.2076 0.4244 0.2431 -0.2279 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49 27 29 27 50 28 29 28 51 29 52 -0.030469931 -3928.145860302753 -60.50201 59.05074 -1.45128 60.36160 -59.03016 1.33144 16.00202 -16.55190 -0.54988 2.04483 5.19753