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:2.0392,-3.4177,.9862;3.5672,-1.2616,.5066;2.5566,-2.0164,-1.2344;-4.3102,1.104,-.9285;1.4943,-.7857,.2867;.7192,2.1508,-.9335;-4.1283,-1.2719,-.5011;-4.7103,.0745,-.0522;-2.614,-1.2217,-.3359;-4.5563,-1.5655,-1.9382;-4.7224,-2.359,.4031;-2.0634,-1.1068,.9432;-1.7332,-1.2302,-1.4129;-4.062,2.3522,-.317;-.6991,-1.002,1.1407;-.358,-1.1181,-1.2376;.1445,-1.0074,.0438;-2.6812,2.4148,.283;-1.576,2.3122,-.5566;-2.4835,2.5335,1.6531;-.2931,2.3171,-.0332;-1.1944,2.5327,2.1712;-.0915,2.4126,1.3408;2.407,-1.7324,.0655;1.974,2.6448,-.7185;3.0329,1.8715,-1.1762;2.2072,3.8866,-.1393;4.3321,2.3356,-1.0358;3.5135,4.3322,.0059;4.5808,3.5611,-.4336;-5.8073,.0062,-.0382;-4.3945,.2793,.9777;-4.184,-2.5358,-2.2727;-5.6459,-1.5978,-1.9992;-4.2152,-.8156,-2.6516;-5.8044,-2.417,.2686;-4.5374,-2.1745,1.462;-4.3063,-3.3376,.1596;-2.7044,-1.0812,1.8151;-2.1039,-1.3068,-2.4256;-4.1606,3.104,-1.104;-4.8173,2.5856,.443;-.2969,-.8972,2.1399;.2888,-1.0862,-2.1038;-1.7091,2.2234,-1.629;-3.3345,2.6214,2.3175;-1.0424,2.6097,3.2402;.9028,2.3873,1.7671;2.8395,.918,-1.6502;1.3869,4.5081,.1963;5.1533,1.7277,-1.3931;3.6926,5.2963,.4642;5.596,3.9155,-.3143; 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 3645.3123417779 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 4.550e-06 Time for diagonalization 0.753 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.655 sec Total time needed 1.429 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:2.0392,-3.4177,.9862;3.5672,-1.2616,.5066;2.5566,-2.0164,-1.2344;-4.3102,1.104,-.9285;1.4943,-.7857,.2867;.7192,2.1508,-.9335;-4.1283,-1.2719,-.5011;-4.7103,.0745,-.0522;-2.614,-1.2217,-.3359;-4.5563,-1.5655,-1.9382;-4.7224,-2.359,.4031;-2.0634,-1.1068,.9432;-1.7332,-1.2302,-1.4129;-4.062,2.3522,-.317;-.6991,-1.002,1.1407;-.358,-1.1181,-1.2376;.1445,-1.0074,.0438;-2.6812,2.4148,.283;-1.576,2.3122,-.5566;-2.4835,2.5335,1.6531;-.2931,2.3171,-.0332;-1.1944,2.5327,2.1712;-.0915,2.4126,1.3407;2.407,-1.7324,.0655;1.974,2.6448,-.7185;3.0329,1.8715,-1.1762;2.2072,3.8866,-.1393;4.3321,2.3356,-1.0358;3.5135,4.3322,.0059;4.5808,3.5611,-.4336;-5.8074,.0062,-.0382;-4.3945,.2793,.9777;-4.184,-2.5358,-2.2727;-5.6459,-1.5978,-1.9992;-4.2152,-.8156,-2.6516;-5.8044,-2.417,.2686;-4.5374,-2.1745,1.462;-4.3063,-3.3376,.1596;-2.7044,-1.0812,1.8151;-2.1039,-1.3068,-2.4256;-4.1606,3.104,-1.104;-4.8173,2.5856,.443;-.2969,-.8972,2.1399;.2887,-1.0862,-2.1038;-1.7091,2.2234,-1.629;-3.3345,2.6214,2.3175;-1.0424,2.6097,3.2402;.9028,2.3873,1.7671;2.8395,.918,-1.6502;1.3869,4.5081,.1963;5.1533,1.7277,-1.3931;3.6926,5.2963,.4642;5.596,3.9155,-.3143; 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:2.0392,-3.4177,.9862;3.5672,-1.2616,.5066;2.5566,-2.0164,-1.2344;-4.3102,1.104,-.9285;1.4943,-.7857,.2867;.7192,2.1508,-.9335;-4.1283,-1.2719,-.5011;-4.7103,.0745,-.0522;-2.614,-1.2217,-.3359;-4.5563,-1.5655,-1.9382;-4.7224,-2.359,.4031;-2.0634,-1.1068,.9432;-1.7332,-1.2302,-1.4129;-4.062,2.3522,-.317;-.6991,-1.002,1.1407;-.358,-1.1181,-1.2376;.1445,-1.0074,.0438;-2.6812,2.4148,.283;-1.576,2.3122,-.5566;-2.4835,2.5335,1.6531;-.2931,2.3171,-.0332;-1.1944,2.5327,2.1712;-.0915,2.4126,1.3408;2.407,-1.7324,.0655;1.974,2.6448,-.7185;3.0329,1.8715,-1.1762;2.2072,3.8866,-.1393;4.3321,2.3356,-1.0358;3.5135,4.3322,.0059;4.5808,3.5611,-.4336;-5.8073,.0062,-.0382;-4.3945,.2793,.9777;-4.184,-2.5358,-2.2727;-5.6459,-1.5978,-1.9992;-4.2152,-.8156,-2.6516;-5.8044,-2.417,.2686;-4.5374,-2.1745,1.462;-4.3063,-3.3376,.1596;-2.7044,-1.0812,1.8151;-2.1039,-1.3068,-2.4256;-4.1606,3.104,-1.104;-4.8173,2.5856,.443;-.2969,-.8972,2.1399;.2888,-1.0862,-2.1038;-1.7091,2.2234,-1.629;-3.3345,2.6214,2.3175;-1.0424,2.6097,3.2402;.9028,2.3873,1.7671;2.8395,.918,-1.6502;1.3869,4.5081,.1963;5.1533,1.7277,-1.3931;3.6926,5.2963,.4642;5.596,3.9155,-.3143; 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 3019 GEPOL Volume 3269.1298 GEPOL Surface-area 1688.2378 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -3928.11403679 3645.31234178 -7573.42637857 -12688.73169582 5115.30531725 -0.02402986 -7846.90882631 3918.79478953 2.00237809 122.000344506544 122.000344506544 244.000689013087 -198.384367266282 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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156.0073 156.3102 156.6080 156.8488 157.2752 157.5510 157.8198 158.2204 158.4638 158.7346 159.2478 159.6664 159.7927 159.9645 160.0865 160.3443 160.6680 161.4773 161.6404 162.2871 163.0389 163.8428 164.3737 165.0341 165.7514 167.0888 167.6397 169.0728 169.9827 170.2807 170.7327 171.9691 172.7984 172.9017 173.2672 174.2622 175.5455 177.2654 177.6813 178.7349 181.6188 183.6347 185.6201 186.1050 187.1937 188.3659 188.4036 188.5373 188.6391 188.7079 188.7680 189.7210 189.8586 190.1362 190.3696 191.4088 192.8228 194.0281 194.7544 195.5076 196.0269 197.5901 198.2532 200.3934 200.6370 202.3123 203.2023 203.5957 204.5370 206.6411 206.7444 207.8526 208.3553 209.9569 228.4815 229.9132 231.6454 232.8502 240.0005 242.0509 245.0628 245.4900 247.2474 247.8965 618.4811 622.3228 625.0777 626.6052 628.9872 631.8226 632.8234 633.7634 634.2112 634.7171 635.2821 635.4140 636.6022 636.7119 637.1114 637.9599 639.1574 641.5495 642.4937 648.3571 651.1941 657.4202 657.7696 658.3388 1211.0902 1212.8000 1217.5736 1557.5034 1561.8088 -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 -0.073789 -0.152775 -0.163732 -0.378575 -0.277198 -0.322150 0.393412 -0.083923 -0.045516 -0.368164 -0.336105 -0.207438 -0.193618 0.067341 -0.185571 -0.111914 0.153056 0.105420 -0.403311 -0.226182 0.395173 -0.115933 -0.242019 0.447048 0.346571 -0.278385 -0.241885 -0.114236 -0.134758 -0.195404 0.106625 0.102399 0.111126 0.104067 0.094757 0.102335 0.101657 0.109064 0.138456 0.140884 0.104839 0.099330 0.148075 0.141664 0.125097 0.139297 0.155736 0.151830 0.140275 0.154554 0.156887 0.158573 0.157032 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 35.0738 9.1528 9.1637 8.3786 8.2772 8.3221 5.6066 6.0839 6.0455 6.3682 6.3361 6.2074 6.1936 5.9327 6.1856 6.1119 5.8469 5.8946 6.4033 6.2262 5.6048 6.1159 6.2420 5.5530 5.6534 6.2784 6.2419 6.1142 6.1348 6.1954 0.8934 0.8976 0.8889 0.8959 0.9052 0.8977 0.8983 0.8909 0.8615 0.8591 0.8952 0.9007 0.8519 0.8583 0.8749 0.8607 0.8443 0.8482 0.8597 0.8454 0.8431 0.8414 0.8430 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 -0.0738 -0.1528 -0.1637 -0.3786 -0.2772 -0.3221 0.3934 -0.0839 -0.0455 -0.3682 -0.3361 -0.2074 -0.1936 0.0673 -0.1856 -0.1119 0.1531 0.1054 -0.4033 -0.2262 0.3952 -0.1159 -0.2420 0.4470 0.3466 -0.2784 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-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 1.0703 1.1432 1.0945 0.9484 0.9574 0.7736 1.1820 0.8941 0.9713 0.9115 0.8873 0.8996 0.9234 0.9898 0.9976 1.3226 1.3324 1.0022 0.9909 0.9923 0.9870 0.9822 0.9926 1.4855 0.9987 1.4491 0.9880 0.9219 0.9857 1.0199 1.3530 0.9917 1.4041 0.9852 1.3532 1.3262 1.3856 1.0047 1.4190 1.0062 1.2815 1.4184 0.9860 0.9874 1.3552 1.3479 1.4412 0.9760 1.4194 0.9799 1.4065 0.9788 1.4154 0.9763 0.9836 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.034979209 -3928.149015997163 -61.78762 60.32746 -1.46016 49.18937 -48.69809 0.49128 -11.02916 11.98929 0.96013 1.81529 4.61409