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:3.555,-1.1366,-1.5385;3.1898,.8284,1.2646;1.1639,-1.2582,2.4492;4.063,-2.1612,1.7126;-2.5443,-1.0142,.5502;-1.5377,.9135,.0245;-5.5081,3.043,-2.1339;-4.9761,-1.9097,2.5861;.0784,-1.0264,-1.8799;.9054,-.6163,-.7027;-.476,-1.1748,-.4721;2.1044,-1.3904,-.2389;.3399,-2.3246,-2.6047;-.4161,.0684,-2.7939;-1.5345,-.2898,.0442;2.6044,-1.0098,1.1653;-3.7082,-.3013,.9652;-4.5574,.0703,-.2255;-4.4124,-1.2139,1.8675;-4.6633,1.4048,-.585;-5.1649,-.9201,-.9902;-5.3628,1.7468,-1.7359;-5.884,-.5607,-2.1182;-5.9774,.7689,-2.5035;-4.462,3.9184,-2.0071;-3.148,3.5478,-2.2697;-4.7738,5.2233,-1.6543;-2.1436,4.4988,-2.1614;-3.7599,6.1664,-1.5644;-2.4415,5.8085,-1.8097;.9881,.4594,-.5826;-.542,-2.2025,-.1324;1.8953,-2.4636,-.2278;1.0989,-2.1948,-3.3769;.6617,-3.1313,-1.9463;-.5746,-2.6595,-3.0975;.2867,.1939,-3.6193;-1.3861,-.1905,-3.2224;-.5087,1.0333,-2.2998;-3.4421,.589,1.5437;-4.1947,2.1672,.0246;-5.0842,-1.9641,-.7126;-6.3667,-1.3231,-2.7151;-6.5258,1.0475,-3.3945;-2.9015,2.5333,-2.558;-5.8025,5.4976,-1.4561;-1.1199,4.2086,-2.3605;-4.0056,7.1847,-1.292;-1.6523,6.5445,-1.7298; 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 5592.8507066531 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 6.898e-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 0.369 sec Total time needed 0.807 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:3.555,-1.1366,-1.5385;3.1898,.8284,1.2646;1.1639,-1.2582,2.4492;4.063,-2.1612,1.7126;-2.5443,-1.0142,.5501;-1.5377,.9135,.0245;-5.5081,3.043,-2.1339;-4.9761,-1.9097,2.5861;.0784,-1.0264,-1.8799;.9054,-.6163,-.7027;-.476,-1.1748,-.4721;2.1044,-1.3904,-.2389;.3399,-2.3246,-2.6047;-.4161,.0684,-2.7939;-1.5345,-.2898,.0442;2.6044,-1.0098,1.1653;-3.7082,-.3013,.9652;-4.5574,.0703,-.2255;-4.4124,-1.2139,1.8675;-4.6633,1.4048,-.585;-5.1649,-.9201,-.9902;-5.3628,1.7468,-1.7359;-5.884,-.5607,-2.1182;-5.9774,.7689,-2.5035;-4.462,3.9184,-2.0071;-3.148,3.5478,-2.2697;-4.7738,5.2233,-1.6543;-2.1436,4.4988,-2.1614;-3.7599,6.1664,-1.5644;-2.4415,5.8085,-1.8097;.9881,.4594,-.5826;-.542,-2.2025,-.1324;1.8953,-2.4636,-.2278;1.0989,-2.1948,-3.3769;.6617,-3.1313,-1.9463;-.5746,-2.6595,-3.0975;.2867,.1939,-3.6193;-1.3861,-.1905,-3.2224;-.5087,1.0333,-2.2998;-3.4421,.589,1.5437;-4.1947,2.1672,.0246;-5.0842,-1.9641,-.7126;-6.3667,-1.3231,-2.7151;-6.5258,1.0475,-3.3945;-2.9015,2.5333,-2.558;-5.8025,5.4976,-1.4561;-1.1199,4.2086,-2.3605;-4.0056,7.1847,-1.292;-1.6523,6.5445,-1.7298; 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:3.555,-1.1366,-1.5385;3.1898,.8284,1.2646;1.1639,-1.2582,2.4492;4.063,-2.1612,1.7126;-2.5443,-1.0142,.5502;-1.5377,.9135,.0245;-5.5081,3.043,-2.1339;-4.9761,-1.9097,2.5861;.0784,-1.0264,-1.8799;.9054,-.6163,-.7027;-.476,-1.1748,-.4721;2.1044,-1.3904,-.2389;.3399,-2.3246,-2.6047;-.4161,.0684,-2.7939;-1.5345,-.2898,.0442;2.6044,-1.0098,1.1653;-3.7082,-.3013,.9652;-4.5574,.0703,-.2255;-4.4124,-1.2139,1.8675;-4.6633,1.4048,-.585;-5.1649,-.9201,-.9902;-5.3628,1.7468,-1.7359;-5.884,-.5607,-2.1182;-5.9774,.7689,-2.5035;-4.462,3.9184,-2.0071;-3.148,3.5478,-2.2697;-4.7738,5.2233,-1.6543;-2.1436,4.4988,-2.1614;-3.7599,6.1664,-1.5644;-2.4415,5.8085,-1.8097;.9881,.4594,-.5826;-.542,-2.2025,-.1324;1.8953,-2.4636,-.2278;1.0989,-2.1948,-3.3769;.6617,-3.1313,-1.9463;-.5746,-2.6595,-3.0975;.2867,.1939,-3.6193;-1.3861,-.1905,-3.2224;-.5087,1.0333,-2.2998;-3.4421,.589,1.5437;-4.1947,2.1672,.0246;-5.0842,-1.9641,-.7126;-6.3667,-1.3231,-2.7151;-6.5258,1.0475,-3.3945;-2.9015,2.5333,-2.558;-5.8025,5.4976,-1.4561;-1.1199,4.2086,-2.3605;-4.0056,7.1847,-1.292;-1.6523,6.5445,-1.7298; 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 2648 GEPOL Volume 4394.8030 GEPOL Surface-area 2000.3997 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14555082 5592.85070665 -17019.99625748 -27016.04316805 9996.04691058 -0.03033962 -22834.81436094 11407.66881012 2.00170734 160.999875955447 160.999875955447 321.999751910893 -389.800774258189 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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149.2849 149.3919 149.7879 150.0145 150.1209 150.5004 150.7757 151.0781 151.2771 151.8856 152.1295 152.4064 152.5871 152.8161 153.4501 154.2273 154.6375 154.8197 154.8694 155.7485 155.8421 156.1119 156.4485 156.7383 156.9747 157.1695 157.3069 157.6316 158.1018 158.8348 159.0064 159.9245 159.9974 160.1442 160.2524 160.4969 160.8215 161.8481 162.2047 162.3147 162.6244 163.4144 164.3257 165.0855 167.1486 168.2300 169.2677 170.3758 171.4747 172.4654 172.8521 173.0266 174.4493 175.5565 177.6988 178.4857 178.8607 180.6429 182.4323 185.4529 186.4455 186.7449 187.4633 189.2683 189.7086 192.2388 192.4291 193.6103 195.3099 196.7054 199.1773 202.1523 205.1974 206.4229 206.7805 209.7589 211.3399 211.8004 212.8071 605.2340 618.2183 620.7037 625.4952 627.3893 630.4868 631.5306 631.9267 632.4882 634.1009 634.2199 635.2428 636.6619 636.7452 637.6081 639.9587 642.6111 643.2550 648.1026 650.9699 657.2084 658.0334 876.4702 1200.8763 1213.1431 1214.8956 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 -0.079756 -0.011800 -0.011917 -0.001326 -0.267179 -0.436017 -0.328131 -0.085847 0.098639 -0.089481 -0.149996 -0.160146 -0.262600 -0.260232 0.396586 0.036778 0.404369 0.007656 -0.227411 -0.179967 -0.218123 0.268917 -0.127571 -0.221020 0.282579 -0.191399 -0.241801 -0.151354 -0.124633 -0.178370 0.120260 0.118101 0.167605 0.099047 0.092423 0.108808 0.101649 0.106671 0.084118 0.135954 0.144938 0.145477 0.160025 0.148644 0.159450 0.145037 0.157862 0.156883 0.157600 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 35.0798 35.0118 35.0119 35.0013 8.2672 8.4360 8.3281 7.0858 5.9014 6.0895 6.1500 6.1601 6.2626 6.2602 5.6034 5.9632 5.5956 5.9923 6.2274 6.1800 6.2181 5.7311 6.1276 6.2210 5.7174 6.1914 6.2418 6.1514 6.1246 6.1784 0.8797 0.8819 0.8324 0.9010 0.9076 0.8912 0.8984 0.8933 0.9159 0.8640 0.8551 0.8545 0.8400 0.8514 0.8405 0.8550 0.8421 0.8431 0.8424 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 -0.0798 -0.0118 -0.0119 -0.0013 -0.2672 -0.4360 -0.3281 -0.0858 0.0986 -0.0895 -0.1500 -0.1601 -0.2626 -0.2602 0.3966 0.0368 0.4044 0.0077 -0.2274 -0.1800 -0.2181 0.2689 -0.1276 -0.2210 0.2826 -0.1914 -0.2418 -0.1514 -0.1246 -0.1784 0.1203 0.1181 0.1676 0.0990 0.0924 0.1088 0.1016 0.1067 0.0841 0.1360 0.1449 0.1455 0.1600 0.1486 0.1595 0.1450 0.1579 0.1569 0.1576 1.1845 1.2238 1.2269 1.2300 2.1330 2.0743 2.0871 3.1125 3.8554 3.7343 3.8828 4.0688 3.8989 3.9082 4.1565 4.3522 3.7460 3.5980 4.0672 3.9214 3.9897 3.7459 3.9110 4.0192 3.7104 3.8940 4.0014 3.9000 3.8886 3.9080 1.0420 1.0251 0.9931 1.0061 1.0043 1.0027 1.0047 0.9982 1.0157 1.0173 1.0127 1.0085 0.9894 1.0047 0.9907 1.0082 0.9912 0.9892 0.9904 1.1845 1.2238 1.2269 1.2300 2.1330 2.0743 2.0871 3.1125 3.8554 3.7343 3.8828 4.0688 3.8989 3.9082 4.1565 4.3522 3.7460 3.5980 4.0672 3.9214 3.9897 3.7459 3.9110 4.0192 3.7104 3.8940 4.0014 3.9000 3.8886 3.9080 1.0420 1.0251 0.9931 1.0061 1.0043 1.0027 1.0047 0.9982 1.0157 1.0173 1.0127 1.0085 0.9894 1.0047 0.9907 1.0082 0.9912 0.9892 0.9904 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 1.0558 1.0941 1.0849 1.1195 1.1546 0.8625 1.9157 0.9614 0.9357 3.0598 0.9579 0.8661 0.9477 0.9425 0.9339 0.8872 0.9667 1.0034 1.0201 0.9816 0.9951 0.9950 0.9869 0.9859 0.9892 0.9922 0.9883 0.9083 0.9243 0.9832 1.3401 1.3588 1.3714 0.9656 1.4504 0.9764 1.4033 1.4214 0.9799 0.9809 1.3558 1.3880 1.4156 0.9612 1.4315 0.9846 1.4182 0.9754 1.4070 0.9790 0.9832 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 -0.030839759 -11427.176390583194 -147.75992 148.03403 0.27410 49.22563 -49.26466 -0.03904 -67.30265 65.47372 -1.82893 1.84977 4.70175