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:2.0993,-3.6497,-1.74;3.2992,-2.0341,.0275;3.8213,-1.6007,-2.0104;-3.9823,.8821,-.3629;1.9208,-.9123,-1.3147;.434,3.3567,-.3044;-3.3582,-1.1133,.8476;-3.8625,.3326,.9272;-1.9406,-1.111,.2833;-4.3023,-1.9606,-.0108;-3.4042,-1.6682,2.274;-.8245,-1.1108,1.1184;-1.7072,-1.0497,-1.0927;-4.3369,2.238,-.3773;.4704,-1.0646,.6203;-.4233,-1.0012,-1.6107;.6567,-1.015,-.7474;-3.2008,3.1697,-.0322;-1.8812,2.8093,-.282;-3.4714,4.4303,.492;-.861,3.7067,-.0095;-2.4415,5.3224,.7509;-1.1229,4.9655,.5062;2.8056,-1.9042,-1.2114;1.1559,2.6377,.5999;2.3967,2.1822,.1639;.7243,2.3699,1.8936;3.2065,1.4644,1.0278;1.5504,1.6491,2.7475;2.791,1.1952,2.3266;-4.8397,.3453,1.4322;-3.1716,.9199,1.5479;-3.9707,-3.0001,-.0388;-5.307,-1.9476,.4165;-4.3894,-1.6152,-1.0395;-2.9703,-2.6677,2.3263;-4.4394,-1.7424,2.6106;-2.8805,-1.0367,2.9932;-.9407,-1.1451,2.1928;-2.5299,-1.0438,-1.7934;-4.6792,2.456,-1.3933;-5.1884,2.4352,.2877;1.3041,-1.0524,1.3081;-.2666,-.9497,-2.6807;-1.6369,1.8368,-.6938;-4.496,4.7185,.6964;-2.6644,6.3016,1.1546;-.3118,5.6531,.7103;2.7209,2.394,-.8476;-.2387,2.7138,2.248;4.1709,1.1155,.6812;1.21,1.4432,3.7544;3.426,.6341,2.9994; 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 3605.5205719500 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 4.986e-06 Time for diagonalization 0.994 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.733 sec Total time needed 1.743 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:2.0993,-3.6497,-1.74;3.2992,-2.0341,.0275;3.8213,-1.6007,-2.0104;-3.9823,.8821,-.3629;1.9208,-.9123,-1.3146;.434,3.3567,-.3044;-3.3582,-1.1133,.8476;-3.8625,.3326,.9272;-1.9406,-1.111,.2833;-4.3023,-1.9606,-.0108;-3.4042,-1.6682,2.274;-.8245,-1.1108,1.1184;-1.7072,-1.0497,-1.0927;-4.3369,2.238,-.3773;.4704,-1.0646,.6203;-.4233,-1.0012,-1.6107;.6567,-1.015,-.7474;-3.2008,3.1697,-.0322;-1.8812,2.8093,-.282;-3.4714,4.4303,.492;-.861,3.7068,-.0095;-2.4415,5.3224,.7509;-1.1229,4.9655,.5062;2.8056,-1.9042,-1.2114;1.1559,2.6377,.5999;2.3967,2.1822,.1639;.7243,2.3699,1.8936;3.2065,1.4644,1.0278;1.5504,1.6491,2.7475;2.791,1.1952,2.3266;-4.8397,.3453,1.4322;-3.1716,.9199,1.5479;-3.9707,-3.0001,-.0388;-5.307,-1.9476,.4165;-4.3894,-1.6152,-1.0395;-2.9703,-2.6677,2.3263;-4.4394,-1.7424,2.6106;-2.8805,-1.0367,2.9932;-.9407,-1.1451,2.1928;-2.5299,-1.0438,-1.7934;-4.6792,2.456,-1.3933;-5.1884,2.4352,.2877;1.3041,-1.0524,1.3081;-.2666,-.9497,-2.6807;-1.6369,1.8368,-.6938;-4.496,4.7185,.6964;-2.6644,6.3016,1.1546;-.3118,5.6531,.7103;2.7209,2.394,-.8476;-.2387,2.7138,2.248;4.1709,1.1155,.6812;1.21,1.4432,3.7544;3.426,.6341,2.9993; 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:2.0993,-3.6497,-1.74;3.2992,-2.0341,.0275;3.8213,-1.6007,-2.0104;-3.9823,.8821,-.3629;1.9208,-.9123,-1.3147;.434,3.3567,-.3044;-3.3582,-1.1133,.8476;-3.8625,.3326,.9272;-1.9406,-1.111,.2833;-4.3023,-1.9606,-.0108;-3.4042,-1.6682,2.274;-.8245,-1.1108,1.1184;-1.7072,-1.0497,-1.0927;-4.3369,2.238,-.3773;.4704,-1.0646,.6203;-.4233,-1.0012,-1.6107;.6567,-1.015,-.7474;-3.2008,3.1697,-.0322;-1.8812,2.8093,-.282;-3.4714,4.4303,.492;-.861,3.7067,-.0095;-2.4415,5.3224,.7509;-1.1229,4.9655,.5062;2.8056,-1.9042,-1.2114;1.1559,2.6377,.5999;2.3967,2.1822,.1639;.7243,2.3699,1.8936;3.2065,1.4644,1.0278;1.5504,1.6491,2.7475;2.791,1.1952,2.3266;-4.8397,.3453,1.4322;-3.1716,.9199,1.5479;-3.9707,-3.0001,-.0388;-5.307,-1.9476,.4165;-4.3894,-1.6152,-1.0395;-2.9703,-2.6677,2.3263;-4.4394,-1.7424,2.6106;-2.8805,-1.0367,2.9932;-.9407,-1.1451,2.1928;-2.5299,-1.0438,-1.7934;-4.6792,2.456,-1.3933;-5.1884,2.4352,.2877;1.3041,-1.0524,1.3081;-.2666,-.9497,-2.6807;-1.6369,1.8368,-.6938;-4.496,4.7185,.6964;-2.6644,6.3016,1.1546;-.3118,5.6531,.7103;2.7209,2.394,-.8476;-.2387,2.7138,2.248;4.1709,1.1155,.6812;1.21,1.4432,3.7544;3.426,.6341,2.9994; 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 3009 GEPOL Volume 3250.8517 GEPOL Surface-area 1697.3600 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -3928.11550832 3605.52057195 -7533.63608027 -12608.70866866 5075.07258840 -0.02189255 -7846.91054775 3918.79503944 2.00237840 122.000251250930 122.000251250930 244.000502501860 -198.383850227742 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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155.9401 156.4385 156.7092 157.4224 157.5525 157.7730 157.8438 157.9955 158.2202 158.2749 159.3109 159.6235 159.7610 159.9964 160.2552 160.8364 161.2173 161.5719 161.9349 162.5045 163.1135 164.0364 164.2811 165.5426 165.6542 166.4257 167.2233 168.0540 169.5210 170.3314 171.2139 171.6835 172.9736 173.0983 173.7996 175.8506 176.5067 177.1219 178.4337 178.9305 182.2990 183.7888 184.2202 185.5478 187.0155 188.0080 188.3836 188.4612 188.6250 188.6634 189.4602 189.7217 190.1047 190.2058 191.3671 191.4477 191.7106 193.7101 194.6822 195.8355 196.0628 197.1811 197.9978 200.2553 200.5661 200.6886 202.2123 204.4899 204.7809 206.5355 207.1909 207.6106 208.0523 209.9354 228.3847 229.9178 231.7647 232.8525 239.8967 241.9400 244.9303 245.3661 247.2543 247.8602 620.9524 621.0988 623.7480 625.1100 628.9271 632.0158 632.7973 633.6577 634.1266 634.5794 635.5524 635.9407 636.0145 636.7639 637.2226 637.5257 639.0412 640.5838 642.2579 648.5550 651.0036 657.2096 657.5861 658.6901 1211.6929 1212.5401 1216.3923 1557.2900 1560.3956 -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 -0.074333 -0.161612 -0.151355 -0.367386 -0.277510 -0.327768 0.409069 -0.105309 0.001743 -0.356162 -0.348619 -0.236726 -0.233661 0.048096 -0.123174 -0.115090 0.102889 -0.013835 -0.167815 -0.182833 0.190386 -0.146595 -0.173672 0.433404 0.340650 -0.255569 -0.207639 -0.119720 -0.164808 -0.199813 0.107402 0.113561 0.109979 0.100647 0.098302 0.118098 0.104595 0.099094 0.144323 0.136734 0.107531 0.098852 0.160174 0.149551 0.144777 0.141096 0.157475 0.147642 0.141295 0.143135 0.151072 0.155744 0.153686 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 35.0743 9.1616 9.1514 8.3674 8.2775 8.3278 5.5909 6.1053 5.9983 6.3562 6.3486 6.2367 6.2337 5.9519 6.1232 6.1151 5.8971 6.0138 6.1678 6.1828 5.8096 6.1466 6.1737 5.5666 5.6593 6.2556 6.2076 6.1197 6.1648 6.1998 0.8926 0.8864 0.8900 0.8994 0.9017 0.8819 0.8954 0.9009 0.8557 0.8633 0.8925 0.9011 0.8398 0.8504 0.8552 0.8589 0.8425 0.8524 0.8587 0.8569 0.8489 0.8443 0.8463 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 -0.0743 -0.1616 -0.1514 -0.3674 -0.2775 -0.3278 0.4091 -0.1053 0.0017 -0.3562 -0.3486 -0.2367 -0.2337 0.0481 -0.1232 -0.1151 0.1029 -0.0138 -0.1678 -0.1828 0.1904 -0.1466 -0.1737 0.4334 0.3407 -0.2556 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49 27 29 27 50 28 29 28 51 29 52 -0.034179344 -3928.149687660871 -65.11195 62.99553 -2.11642 52.69553 -52.23394 0.46158 36.87332 -35.48043 1.39288 2.57535 6.54603