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:2.6253,-4.0176,.4616;3.7137,-3.0578,-1.8039;1.812,-4.0076,-2.0921;-3.3687,.8107,-.2786;1.9653,-1.9464,-1.2668;.5154,4.0145,-.7472;-2.7549,-.5303,1.6094;-3.1891,.8541,1.1184;-1.5071,-.9528,.8407;-3.91,-1.5165,1.4323;-2.4506,-.4186,3.1068;-.2938,-.293,1.0468;-1.5281,-1.9687,-.1105;-3.9481,1.9569,-.837;.8525,-.6476,.3554;-.3939,-2.3326,-.8256;.7931,-1.6712,-.574;-3.037,3.1595,-.8726;-1.6582,3.018,-.7971;-3.5836,4.4327,-1.0178;-.848,4.1449,-.8333;-2.7613,5.5455,-1.094;-1.3829,5.4121,-.9876;2.4927,-3.1709,-1.2961;1.0561,3.4915,.3917;.4104,3.5258,1.6229;2.3291,2.9444,.28;1.0466,2.9961,2.7377;2.9532,2.4267,1.4044;2.3149,2.4421,2.6382;-4.1257,1.1398,1.6186;-2.4362,1.6021,1.4006;-4.2567,-1.5911,.402;-3.6353,-2.5185,1.7652;-4.7607,-1.1955,2.0352;-2.1232,-1.3775,3.5102;-3.3452,-.118,3.6553;-1.6754,.3165,3.3254;-.2219,.5158,1.7627;-2.4423,-2.5049,-.3219;-4.2286,1.6901,-1.8601;-4.8785,2.2235,-.3173;1.7858,-.1312,.5398;-.4672,-3.113,-1.5704;-1.2067,2.0373,-.698;-4.6593,4.553,-1.0737;-3.1947,6.5299,-1.215;-.7345,6.2784,-1.0189;-.574,3.9637,1.7269;2.8242,2.9263,-.683;.5399,3.0244,3.6941;3.944,2.0005,1.311;2.8026,2.0312,3.5123; 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 3506.5520141391 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 4.561e-06 Time for diagonalization 1.855 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.883 sec Total time needed 2.808 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:2.6253,-4.0176,.4616;3.7137,-3.0578,-1.8039;1.812,-4.0076,-2.0921;-3.3687,.8107,-.2786;1.9653,-1.9464,-1.2668;.5154,4.0145,-.7472;-2.7549,-.5303,1.6094;-3.1891,.8541,1.1184;-1.5071,-.9528,.8407;-3.91,-1.5165,1.4323;-2.4506,-.4186,3.1068;-.2938,-.293,1.0468;-1.5281,-1.9687,-.1105;-3.9481,1.9569,-.837;.8525,-.6476,.3554;-.3939,-2.3326,-.8257;.7931,-1.6712,-.574;-3.037,3.1595,-.8726;-1.6582,3.018,-.7971;-3.5836,4.4327,-1.0178;-.848,4.1449,-.8333;-2.7613,5.5455,-1.094;-1.3829,5.4121,-.9876;2.4927,-3.1709,-1.2961;1.0561,3.4915,.3917;.4104,3.5258,1.6229;2.3291,2.9444,.28;1.0466,2.9961,2.7377;2.9532,2.4267,1.4044;2.3149,2.4421,2.6382;-4.1257,1.1398,1.6186;-2.4362,1.6021,1.4006;-4.2567,-1.5911,.402;-3.6353,-2.5185,1.7652;-4.7607,-1.1955,2.0352;-2.1232,-1.3775,3.5102;-3.3452,-.118,3.6553;-1.6754,.3165,3.3254;-.2219,.5158,1.7627;-2.4423,-2.5049,-.3219;-4.2286,1.6901,-1.8601;-4.8786,2.2235,-.3173;1.7858,-.1312,.5398;-.4672,-3.113,-1.5704;-1.2067,2.0373,-.698;-4.6593,4.553,-1.0737;-3.1947,6.5299,-1.215;-.7345,6.2784,-1.0189;-.574,3.9637,1.7269;2.8242,2.9263,-.683;.5399,3.0244,3.6941;3.944,2.0005,1.311;2.8026,2.0312,3.5123; 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:2.6253,-4.0176,.4616;3.7137,-3.0578,-1.8039;1.812,-4.0076,-2.0921;-3.3687,.8107,-.2786;1.9653,-1.9464,-1.2668;.5154,4.0145,-.7472;-2.7549,-.5303,1.6094;-3.1891,.8541,1.1184;-1.5071,-.9528,.8407;-3.91,-1.5165,1.4323;-2.4506,-.4186,3.1068;-.2938,-.293,1.0468;-1.5281,-1.9687,-.1105;-3.9481,1.9569,-.837;.8525,-.6476,.3554;-.3939,-2.3326,-.8256;.7931,-1.6712,-.574;-3.037,3.1595,-.8726;-1.6582,3.018,-.7971;-3.5836,4.4327,-1.0178;-.848,4.1449,-.8333;-2.7613,5.5455,-1.094;-1.3829,5.4121,-.9876;2.4927,-3.1709,-1.2961;1.0561,3.4915,.3917;.4104,3.5258,1.6229;2.3291,2.9444,.28;1.0466,2.9961,2.7377;2.9532,2.4267,1.4044;2.3149,2.4421,2.6382;-4.1257,1.1398,1.6186;-2.4362,1.6021,1.4006;-4.2567,-1.5911,.402;-3.6353,-2.5185,1.7652;-4.7607,-1.1955,2.0352;-2.1232,-1.3775,3.5102;-3.3452,-.118,3.6553;-1.6754,.3165,3.3254;-.2219,.5158,1.7627;-2.4423,-2.5049,-.3219;-4.2286,1.6901,-1.8601;-4.8785,2.2235,-.3173;1.7858,-.1312,.5398;-.4672,-3.113,-1.5704;-1.2067,2.0373,-.698;-4.6593,4.553,-1.0737;-3.1947,6.5299,-1.215;-.7345,6.2784,-1.0189;-.574,3.9637,1.7269;2.8242,2.9263,-.683;.5399,3.0244,3.6941;3.944,2.0005,1.311;2.8026,2.0312,3.5123; 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 3046 GEPOL Volume 3266.9204 GEPOL Surface-area 1726.9034 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -3928.11543632 3506.55201414 -7434.66745046 -12410.10607433 4975.43862387 -0.02243145 -7846.90550623 3918.79006991 2.00237965 122.000163596518 122.000163596518 244.000327193036 -198.382586640538 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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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 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 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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156.1597 156.3831 156.8001 156.9117 157.4020 157.6252 157.8717 158.1508 158.6200 158.7408 159.3495 159.5151 160.0364 160.3552 160.6447 160.7909 160.8752 161.4274 161.7789 162.4819 163.0181 163.7177 164.4090 164.6847 165.8343 166.2085 166.8642 168.5969 168.9215 170.3217 171.6032 172.0423 172.9258 173.6824 173.7206 175.2752 176.0848 176.9774 177.6858 178.5566 181.2144 183.0939 185.1347 185.2225 187.1220 187.5676 188.3633 188.3946 188.5901 188.6408 189.5052 189.5856 189.7795 190.0404 191.3358 191.5222 191.9209 192.9263 194.6389 195.8076 195.9627 196.5894 197.7890 200.0802 200.9034 201.3881 201.9883 204.5167 204.7841 206.2525 206.5593 207.5267 207.9985 209.5983 228.1644 229.9115 231.7422 232.5842 239.7503 241.7802 244.6766 245.2999 247.0864 247.8084 620.0418 621.0162 623.1256 624.3017 628.3239 631.5092 632.4497 633.9406 634.1657 634.8505 635.3330 635.4918 635.8563 636.2260 637.2300 637.4995 638.8807 640.2985 642.5952 648.4795 651.4818 657.3372 657.4628 658.3717 1209.6481 1213.0357 1215.4964 1556.5738 1558.6635 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 -0.076670 -0.149899 -0.159465 -0.367672 -0.262853 -0.332366 0.376093 -0.095049 -0.007047 -0.361433 -0.337293 -0.247455 -0.192969 0.044906 -0.115161 -0.106944 0.085804 0.063049 -0.236700 -0.228473 0.242245 -0.123068 -0.224804 0.424640 0.309546 -0.197680 -0.247497 -0.165818 -0.143914 -0.163857 0.115571 0.100966 0.094356 0.112925 0.102513 0.109151 0.103926 0.100369 0.126850 0.145631 0.109950 0.098882 0.160957 0.152544 0.160619 0.139948 0.157505 0.145830 0.149328 0.142824 0.155392 0.156916 0.154853 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 35.0767 9.1499 9.1595 8.3677 8.2629 8.3324 5.6239 6.0950 6.0070 6.3614 6.3373 6.2475 6.1930 5.9551 6.1152 6.1069 5.9142 5.9370 6.2367 6.2285 5.7578 6.1231 6.2248 5.5754 5.6905 6.1977 6.2475 6.1658 6.1439 6.1639 0.8844 0.8990 0.9056 0.8871 0.8975 0.8908 0.8961 0.8996 0.8732 0.8544 0.8900 0.9011 0.8390 0.8475 0.8394 0.8601 0.8425 0.8542 0.8507 0.8572 0.8446 0.8431 0.8451 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 -0.0767 -0.1499 -0.1595 -0.3677 -0.2629 -0.3324 0.3761 -0.0950 -0.0070 -0.3614 -0.3373 -0.2475 -0.1930 0.0449 -0.1152 -0.1069 0.0858 0.0630 -0.2367 -0.2285 0.2422 -0.1231 -0.2248 0.4246 0.3095 -0.1977 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29 28 51 29 52 -0.031899482 -3928.147335801753 -65.05478 63.08039 -1.97439 70.12165 -69.16647 0.95519 18.14310 -16.75665 1.38644 2.59477 6.59537