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:2.3521,-3.3534,-1.0585;2.9408,-1.21,.4292;3.5996,-1.035,-1.6082;-4.276,.6826,-.5009;1.5239,-.711,-1.2161;.4865,2.434,-.7183;-3.8174,-1.393,.634;-4.315,.0514,.7608;-2.3702,-1.3348,.1621;-4.7153,-2.1761,-.3249;-3.9288,-2.0421,2.0173;-1.3597,-.9514,1.0442;-2.0141,-1.5517,-1.1671;-4.3591,2.086,-.4404;-.0497,-.7714,.6287;-.7097,-1.3754,-1.6056;.2577,-.977,-.7045;-3.0669,2.7507,-.0325;-1.8459,2.2677,-.4955;-3.0862,3.8827,.7734;-.6705,2.9257,-.169;-1.9033,4.5394,1.0872;-.6868,4.0731,.6153;2.587,-1.4245,-.8443;1.636,2.3389,.0189;2.8278,2.3771,-.6941;1.6435,2.1406,1.3944;4.0313,2.2082,-.0265;2.857,1.9808,2.0494;4.0542,2.0119,1.3481;-5.3413,.0542,1.1535;-3.6889,.5852,1.4875;-4.3649,-3.203,-.4394;-5.7295,-2.2179,.0747;-4.7799,-1.736,-1.3189;-3.5168,-3.0517,2.0079;-4.9761,-2.1145,2.3143;-3.4134,-1.4772,2.7942;-1.5852,-.7593,2.0846;-2.7536,-1.8552,-1.8945;-4.6302,2.4201,-1.4453;-5.1665,2.4105,.2275;.6949,-.4464,1.341;-.4567,-1.5304,-2.6463;-1.799,1.3858,-1.1238;-4.0288,4.2565,1.1543;-1.9263,5.4255,1.7076;.2294,4.5965,.8571;2.8095,2.5289,-1.7659;.7205,2.0965,1.9576;4.9563,2.2356,-.5874;2.8588,1.8221,3.1199;4.9945,1.8827,1.8668; 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 3657.5591686889 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 4.891e-06 Time for diagonalization 0.400 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.357 sec Total time needed 0.766 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:2.3521,-3.3534,-1.0585;2.9408,-1.21,.4292;3.5996,-1.035,-1.6082;-4.276,.6826,-.5009;1.5239,-.711,-1.2161;.4865,2.434,-.7183;-3.8174,-1.393,.634;-4.315,.0514,.7608;-2.3702,-1.3348,.1621;-4.7153,-2.1761,-.3249;-3.9288,-2.0421,2.0173;-1.3597,-.9514,1.0442;-2.0141,-1.5517,-1.1671;-4.3591,2.086,-.4404;-.0497,-.7714,.6287;-.7097,-1.3754,-1.6056;.2577,-.977,-.7045;-3.0669,2.7507,-.0325;-1.8459,2.2677,-.4955;-3.0862,3.8827,.7734;-.6705,2.9257,-.169;-1.9033,4.5394,1.0872;-.6868,4.0731,.6153;2.587,-1.4245,-.8443;1.636,2.3389,.0189;2.8278,2.3771,-.6941;1.6435,2.1406,1.3944;4.0313,2.2082,-.0265;2.857,1.9808,2.0494;4.0542,2.0119,1.3481;-5.3413,.0542,1.1535;-3.6889,.5852,1.4875;-4.3649,-3.203,-.4394;-5.7295,-2.2179,.0747;-4.7799,-1.736,-1.3189;-3.5168,-3.0517,2.0079;-4.9761,-2.1145,2.3143;-3.4134,-1.4772,2.7943;-1.5852,-.7593,2.0846;-2.7536,-1.8552,-1.8945;-4.6302,2.4201,-1.4453;-5.1665,2.4105,.2275;.6949,-.4464,1.341;-.4567,-1.5304,-2.6463;-1.799,1.3858,-1.1238;-4.0288,4.2565,1.1543;-1.9263,5.4255,1.7076;.2294,4.5965,.8571;2.8095,2.5289,-1.7659;.7205,2.0965,1.9576;4.9563,2.2356,-.5874;2.8588,1.8221,3.1199;4.9945,1.8827,1.8668; 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 "WATER" 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:2.3521,-3.3534,-1.0585;2.9408,-1.21,.4292;3.5996,-1.035,-1.6082;-4.276,.6826,-.5009;1.5239,-.711,-1.2161;.4865,2.434,-.7183;-3.8174,-1.393,.634;-4.315,.0514,.7608;-2.3702,-1.3348,.1621;-4.7153,-2.1761,-.3249;-3.9288,-2.0421,2.0173;-1.3597,-.9514,1.0442;-2.0141,-1.5517,-1.1671;-4.3591,2.086,-.4404;-.0497,-.7714,.6287;-.7097,-1.3754,-1.6056;.2577,-.977,-.7045;-3.0669,2.7507,-.0325;-1.8459,2.2677,-.4955;-3.0862,3.8827,.7734;-.6705,2.9257,-.169;-1.9033,4.5394,1.0872;-.6868,4.0731,.6153;2.587,-1.4245,-.8443;1.636,2.3389,.0189;2.8278,2.3771,-.6941;1.6435,2.1406,1.3944;4.0313,2.2082,-.0265;2.857,1.9808,2.0494;4.0542,2.0119,1.3481;-5.3413,.0542,1.1535;-3.6889,.5852,1.4875;-4.3649,-3.203,-.4394;-5.7295,-2.2179,.0747;-4.7799,-1.736,-1.3189;-3.5168,-3.0517,2.0079;-4.9761,-2.1145,2.3143;-3.4134,-1.4772,2.7942;-1.5852,-.7593,2.0846;-2.7536,-1.8552,-1.8945;-4.6302,2.4201,-1.4453;-5.1665,2.4105,.2275;.6949,-.4464,1.341;-.4567,-1.5304,-2.6463;-1.799,1.3858,-1.1238;-4.0288,4.2565,1.1543;-1.9263,5.4255,1.7076;.2294,4.5965,.8571;2.8095,2.5289,-1.7659;.7205,2.0965,1.9576;4.9563,2.2356,-.5874;2.8588,1.8221,3.1199;4.9945,1.8827,1.8668; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3005 GEPOL Volume 3243.7992 GEPOL Surface-area 1684.0141 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.10081482 3657.55916869 -7585.65998351 -12713.56022173 5127.90023822 -0.02774262 -7846.90174841 3918.80093359 2.00237314 121.999936681381 121.999936681381 243.999873362762 -198.387136649233 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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155.8288 156.2614 156.6566 156.7666 157.0229 157.4429 157.4795 157.8685 157.9014 158.3579 158.5068 159.2285 159.6226 159.7022 160.0709 160.1424 160.3596 160.9574 161.4668 162.3403 162.4169 162.8488 164.1643 164.3763 164.7800 165.8354 166.8212 167.2444 168.8467 169.5698 170.6483 171.2086 171.9375 172.1436 172.9676 173.1207 174.5477 175.7367 177.1008 177.6334 178.4702 181.2649 183.8988 185.7123 185.7949 187.2352 188.2384 188.3729 188.4606 188.6195 188.6746 188.9458 189.7494 190.0746 190.2750 191.3211 191.4031 192.2458 193.8572 194.7088 195.5129 195.9124 196.4190 198.0613 200.2881 200.6592 202.5567 202.8532 204.3823 204.5631 206.7498 207.0758 207.9358 208.2558 210.0993 228.6475 229.9731 231.7486 232.9857 240.0166 242.1019 245.0522 245.6456 247.5651 248.0835 620.0887 621.3526 623.6188 625.7048 628.7511 631.8612 632.1158 633.8421 634.0808 634.7533 635.1583 635.6280 636.2292 636.7855 637.6151 637.8046 638.9864 640.7713 642.5409 648.7140 651.2677 657.2710 657.5171 658.3936 1211.3386 1211.6702 1216.7882 1557.8140 1562.8138 -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 -0.071862 -0.163278 -0.155255 -0.385624 -0.280452 -0.335275 0.395612 -0.108521 -0.003767 -0.354119 -0.340675 -0.207721 -0.224968 0.068910 -0.164096 -0.133063 0.121395 0.031320 -0.306170 -0.193270 0.295027 -0.139070 -0.220510 0.451542 0.355741 -0.300436 -0.233761 -0.109925 -0.149066 -0.198456 0.108592 0.115019 0.115655 0.104618 0.092794 0.110667 0.104813 0.102611 0.143271 0.143085 0.107092 0.101221 0.162603 0.149982 0.150445 0.143028 0.161075 0.156621 0.143746 0.162582 0.159222 0.161312 0.159739 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 35.0719 9.1633 9.1553 8.3856 8.2805 8.3353 5.6044 6.1085 6.0038 6.3541 6.3407 6.2077 6.2250 5.9311 6.1641 6.1331 5.8786 5.9687 6.3062 6.1933 5.7050 6.1391 6.2205 5.5485 5.6443 6.3004 6.2338 6.1099 6.1491 6.1985 0.8914 0.8850 0.8843 0.8954 0.9072 0.8893 0.8952 0.8974 0.8567 0.8569 0.8929 0.8988 0.8374 0.8500 0.8496 0.8570 0.8389 0.8434 0.8563 0.8374 0.8408 0.8387 0.8403 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 -0.0719 -0.1633 -0.1553 -0.3856 -0.2805 -0.3353 0.3956 -0.1085 -0.0038 -0.3541 -0.3407 -0.2077 -0.2250 0.0689 -0.1641 -0.1331 0.1214 0.0313 -0.3062 -0.1933 0.2950 -0.1391 -0.2205 0.4515 0.3557 -0.3004 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27 50 28 29 28 51 29 52 -0.034992327 -3928.135807144204 -66.43926 64.67635 -1.76292 45.71143 -45.18152 0.52991 24.34161 -22.84114 1.50047 2.37489 6.03648