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:2.4051,-3.1509,.8685;2.5001,-.9715,-.7053;2.8733,-2.8057,-1.7554;-4.3409,.6764,-.6901;.8471,-2.3459,-1.2795;.3685,3.8812,-.2902;-3.9742,-.6916,1.258;-4.2034,.7227,.7119;-2.6729,-1.2056,.6566;-5.1732,-1.5767,.9178;-3.8693,-.5992,2.784;-2.6336,-2.2041,-.3117;-1.4607,-.6139,1.0111;-3.9193,1.8418,-1.364;-1.442,-2.5881,-.909;-.2603,-.9692,.4184;-.2649,-1.958,-.5521;-2.4199,1.8988,-1.5075;-1.675,2.8497,-.8218;-1.7618,.9608,-2.3007;-.2911,2.8764,-.9438;-.3813,.9925,-2.4134;.3668,1.9503,-1.7409;2.0971,-2.2429,-.8379;1.5742,3.6294,.3051;2.5689,4.5865,.1653;1.7901,2.4908,1.0721;3.7883,4.4014,.8016;3.0183,2.3115,1.6907;4.0221,3.2621,1.5587;-5.1076,1.1525,1.1666;-3.3636,1.362,1.0113;-5.0417,-2.5899,1.3028;-6.0738,-1.1676,1.3802;-5.3663,-1.6505,-.1523;-4.8113,-.2496,3.2111;-3.091,.09,3.113;-3.6522,-1.5761,3.2183;-3.5389,-2.7048,-.6254;-1.4346,.1734,1.7536;-4.3842,1.808,-2.3524;-4.2877,2.7482,-.8673;-1.4354,-3.3623,-1.6659;.6353,-.4441,.714;-2.1701,3.5831,-.1953;-2.3283,.2092,-2.8371;.1272,.2686,-3.0376;1.444,1.9721,-1.8493;2.3872,5.4707,-.4329;1.0067,1.7543,1.1979;4.5618,5.1507,.6936;3.1856,1.4236,2.287;4.9771,3.1177,2.0464; 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 3603.8318944176 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 4.892e-06 Time for diagonalization 0.764 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.711 sec Total time needed 1.495 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:2.4051,-3.1509,.8685;2.5001,-.9715,-.7053;2.8733,-2.8057,-1.7554;-4.3409,.6764,-.6901;.8471,-2.3459,-1.2795;.3685,3.8812,-.2902;-3.9742,-.6916,1.258;-4.2034,.7227,.7119;-2.6729,-1.2056,.6567;-5.1732,-1.5767,.9178;-3.8693,-.5992,2.784;-2.6336,-2.2041,-.3117;-1.4607,-.6139,1.0111;-3.9193,1.8418,-1.364;-1.442,-2.5881,-.909;-.2603,-.9692,.4184;-.2649,-1.958,-.5521;-2.4199,1.8988,-1.5075;-1.675,2.8497,-.8218;-1.7618,.9608,-2.3007;-.2911,2.8764,-.9438;-.3813,.9925,-2.4134;.3668,1.9503,-1.7409;2.0971,-2.2429,-.8379;1.5742,3.6294,.3051;2.5689,4.5865,.1653;1.7901,2.4908,1.0721;3.7883,4.4014,.8016;3.0183,2.3115,1.6907;4.0221,3.2621,1.5587;-5.1076,1.1525,1.1666;-3.3636,1.362,1.0113;-5.0417,-2.5899,1.3028;-6.0738,-1.1676,1.3802;-5.3663,-1.6505,-.1523;-4.8113,-.2496,3.2111;-3.091,.09,3.113;-3.6522,-1.5761,3.2183;-3.5389,-2.7048,-.6254;-1.4346,.1734,1.7536;-4.3842,1.808,-2.3524;-4.2877,2.7482,-.8673;-1.4354,-3.3623,-1.6659;.6353,-.4441,.714;-2.1701,3.5831,-.1953;-2.3283,.2092,-2.8371;.1272,.2686,-3.0376;1.444,1.9721,-1.8493;2.3872,5.4707,-.4329;1.0067,1.7543,1.1979;4.5618,5.1507,.6936;3.1856,1.4236,2.287;4.9771,3.1177,2.0464; 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:2.4051,-3.1509,.8685;2.5001,-.9715,-.7053;2.8733,-2.8057,-1.7554;-4.3409,.6764,-.6901;.8471,-2.3459,-1.2795;.3685,3.8812,-.2902;-3.9742,-.6916,1.258;-4.2034,.7227,.7119;-2.6729,-1.2056,.6566;-5.1732,-1.5767,.9178;-3.8693,-.5992,2.784;-2.6336,-2.2041,-.3117;-1.4607,-.6139,1.0111;-3.9193,1.8418,-1.364;-1.442,-2.5881,-.909;-.2603,-.9692,.4184;-.2649,-1.958,-.5521;-2.4199,1.8988,-1.5075;-1.675,2.8497,-.8218;-1.7618,.9608,-2.3007;-.2911,2.8764,-.9438;-.3813,.9925,-2.4134;.3668,1.9503,-1.7409;2.0971,-2.2429,-.8379;1.5742,3.6294,.3051;2.5689,4.5865,.1653;1.7901,2.4908,1.0721;3.7883,4.4014,.8016;3.0183,2.3115,1.6907;4.0221,3.2621,1.5587;-5.1076,1.1525,1.1666;-3.3636,1.362,1.0113;-5.0417,-2.5899,1.3028;-6.0738,-1.1676,1.3802;-5.3663,-1.6505,-.1523;-4.8113,-.2496,3.2111;-3.091,.09,3.113;-3.6522,-1.5761,3.2183;-3.5389,-2.7048,-.6254;-1.4346,.1734,1.7536;-4.3842,1.808,-2.3524;-4.2877,2.7482,-.8673;-1.4354,-3.3623,-1.6659;.6353,-.4441,.714;-2.1701,3.5831,-.1953;-2.3283,.2092,-2.8371;.1272,.2686,-3.0376;1.444,1.9721,-1.8493;2.3872,5.4707,-.4329;1.0067,1.7543,1.1979;4.5618,5.1507,.6936;3.1856,1.4236,2.287;4.9771,3.1177,2.0464; 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 3006 GEPOL Volume 3269.4777 GEPOL Surface-area 1718.2433 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -3928.11316142 3603.83189442 -7531.94505583 -12604.55641565 5072.61135982 -0.02390931 -7846.91211240 3918.79895098 2.00237680 122.000107119876 122.000107119876 244.000214239751 -198.385039446451 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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156.0881 156.4411 156.8475 157.0145 157.2958 157.4508 157.5855 157.9713 158.2975 158.5105 159.2806 159.8699 159.9395 160.0978 160.2677 160.3951 160.7632 161.5008 161.8423 162.3608 162.5061 163.5121 164.2957 164.7283 165.8276 166.3034 166.6889 167.3461 169.4318 169.7398 171.2863 172.2057 172.7511 172.9978 174.5025 174.9967 175.6340 177.1666 177.6741 177.8398 180.9127 183.5388 185.2568 185.4017 187.2414 187.3407 188.3060 188.3510 188.5323 188.6059 188.6580 189.2574 189.9555 189.9972 190.6291 191.0791 192.1483 192.2794 194.5692 196.0423 196.2500 197.1356 197.8562 200.1887 201.3528 202.0628 203.5872 203.8563 205.0398 206.4550 206.6194 206.9435 208.3061 209.6836 228.2504 230.0116 232.2213 232.7822 239.7550 241.9207 244.8128 245.4726 247.4274 248.5960 618.3575 621.7975 624.9180 625.9113 628.9149 631.6007 632.1995 633.8042 634.1772 634.6780 635.2864 635.3836 636.6227 636.8328 637.0750 638.1697 639.1776 640.8984 642.8099 648.4230 651.2074 657.5455 657.6666 658.2795 1211.1583 1211.6835 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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 35.0797 9.1571 9.1481 8.3746 8.2585 8.3335 5.6092 6.0897 6.0345 6.3607 6.3374 6.1794 6.2802 5.9396 6.1999 6.1344 5.7856 5.9282 6.2586 6.2764 5.7193 6.1009 6.2074 5.5720 5.7550 6.2129 6.1543 6.1430 6.1896 6.1580 0.8941 0.8964 0.8874 0.8972 0.9048 0.8968 0.8992 0.8911 0.8586 0.8555 0.8930 0.9011 0.8555 0.8456 0.8681 0.8612 0.8461 0.8503 0.8554 0.8325 0.8432 0.8467 0.8425 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 -0.0797 -0.1571 -0.1481 -0.3746 -0.2585 -0.3335 0.3908 -0.0897 -0.0345 -0.3607 -0.3374 -0.1794 -0.2802 0.0604 -0.1999 -0.1344 0.2144 0.0718 -0.2586 -0.2764 0.2807 -0.1009 -0.2074 0.4280 0.2450 -0.2129 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