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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7264,-1.1302,-.7961;1.0637,1.1027,-1.1181;.2012,.4039,1.819;3.0696,1.5108,1.2739;-1.6079,-2.4291,-.5203;-1.9603,-3.3053,1.5008;-3.2632,2.2683,.8062;-3.2994,-2.0016,-3.3136;1.2961,-3.5359,.0321;1.1609,-2.05,-.0916;.2632,-2.7952,.8625;2.1857,-1.0825,.4224;2.4305,-4.1496,.817;.8825,-4.3706,-1.1545;-1.1979,-2.8841,.6703;1.6803,.3652,.5552;-3.0099,-2.3981,-.7475;-3.6902,-1.2866,.0178;-3.154,-2.1811,-2.1888;-3.1305,-.0138,.0083;-4.8591,-1.5473,.7142;-3.7617,1.0075,.7037;-5.4808,-.5149,1.4029;-4.9408,.7589,1.3999;-2.4597,2.8263,-.152;-2.6755,2.6512,-1.5129;-1.449,3.662,.3033;-1.8519,3.3085,-2.4167;-.6481,4.3269,-.6113;-.8396,4.1488,-1.9743;.6936,-1.7368,-1.0185;.515,-2.7502,1.9164;2.5659,-1.387,1.4011;2.7158,-3.5665,1.6929;2.1394,-5.1392,1.1735;3.3149,-4.2726,.1907;.5303,-5.3521,-.8323;.0993,-3.9107,-1.7541;1.7423,-4.5261,-1.8084;-3.4739,-3.361,-.5098;-2.2133,.1728,-.5359;-5.2804,-2.5444,.7218;-6.394,-.7049,1.9511;-5.4232,1.5632,1.9409;-3.4759,2.0189,-1.876;-1.2978,3.7935,1.3673;-2.0172,3.1683,-3.4773;.1383,4.9783,-.2527;-.2066,4.6617,-2.6864; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 6076.1946786184 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 5.937e-06 Time for diagonalization 0.432 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 sec Total time needed 0.804 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7264,-1.1302,-.7961;1.0637,1.1027,-1.1181;.2012,.4039,1.819;3.0696,1.5108,1.2739;-1.6079,-2.4291,-.5203;-1.9603,-3.3053,1.5008;-3.2632,2.2683,.8062;-3.2994,-2.0016,-3.3136;1.2961,-3.5359,.0321;1.1609,-2.05,-.0916;.2632,-2.7952,.8625;2.1857,-1.0825,.4224;2.4305,-4.1496,.817;.8825,-4.3706,-1.1545;-1.1979,-2.8841,.6703;1.6803,.3652,.5552;-3.0099,-2.3981,-.7475;-3.6902,-1.2866,.0178;-3.154,-2.1811,-2.1888;-3.1305,-.0138,.0083;-4.8591,-1.5473,.7142;-3.7617,1.0075,.7037;-5.4808,-.5149,1.4029;-4.9408,.7589,1.3999;-2.4597,2.8263,-.152;-2.6755,2.6512,-1.5129;-1.449,3.662,.3033;-1.8519,3.3085,-2.4167;-.6481,4.3269,-.6113;-.8396,4.1488,-1.9743;.6936,-1.7368,-1.0185;.515,-2.7502,1.9164;2.5659,-1.387,1.4011;2.7158,-3.5665,1.6929;2.1394,-5.1392,1.1735;3.3149,-4.2726,.1907;.5303,-5.3521,-.8323;.0993,-3.9107,-1.7541;1.7423,-4.5261,-1.8084;-3.4739,-3.361,-.5098;-2.2133,.1728,-.5359;-5.2804,-2.5444,.7218;-6.394,-.7049,1.9511;-5.4232,1.5632,1.9409;-3.4759,2.0189,-1.876;-1.2978,3.7935,1.3673;-2.0172,3.1683,-3.4773;.1383,4.9784,-.2527;-.2066,4.6617,-2.6864; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7264,-1.1302,-.7961;1.0637,1.1027,-1.1181;.2012,.4039,1.819;3.0696,1.5108,1.2739;-1.6079,-2.4291,-.5203;-1.9603,-3.3053,1.5008;-3.2632,2.2683,.8062;-3.2994,-2.0016,-3.3136;1.2961,-3.5359,.0321;1.1609,-2.05,-.0916;.2632,-2.7952,.8625;2.1857,-1.0825,.4224;2.4305,-4.1496,.817;.8825,-4.3706,-1.1545;-1.1979,-2.8841,.6703;1.6803,.3652,.5552;-3.0099,-2.3981,-.7475;-3.6902,-1.2866,.0178;-3.154,-2.1811,-2.1888;-3.1305,-.0138,.0083;-4.8591,-1.5473,.7142;-3.7617,1.0075,.7037;-5.4808,-.5149,1.4029;-4.9408,.7589,1.3999;-2.4597,2.8263,-.152;-2.6755,2.6512,-1.5129;-1.449,3.662,.3033;-1.8519,3.3085,-2.4167;-.6481,4.3269,-.6113;-.8396,4.1488,-1.9743;.6936,-1.7368,-1.0185;.515,-2.7502,1.9164;2.5659,-1.387,1.4011;2.7158,-3.5665,1.6929;2.1394,-5.1392,1.1735;3.3149,-4.2726,.1907;.5303,-5.3521,-.8323;.0993,-3.9107,-1.7541;1.7423,-4.5261,-1.8084;-3.4739,-3.361,-.5098;-2.2133,.1728,-.5359;-5.2804,-2.5444,.7218;-6.394,-.7049,1.9511;-5.4232,1.5632,1.9409;-3.4759,2.0189,-1.876;-1.2978,3.7935,1.3673;-2.0172,3.1683,-3.4773;.1383,4.9783,-.2527;-.2066,4.6617,-2.6864; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 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 2486 GEPOL Volume 4249.7372 GEPOL Surface-area 1761.3780 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14223023 6076.19467862 -17503.33690884 -27983.45689208 10480.11998323 -0.02991261 -22834.79140839 11407.64917816 2.00170877 160.999923617766 160.999923617766 321.999847235533 -389.807504123127 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 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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149.1744 149.5462 149.8672 150.3933 150.4475 150.5332 150.7314 151.0544 151.6116 152.0871 152.2976 152.3901 152.5122 153.1364 153.8214 153.9749 154.6635 154.8558 155.1866 155.5372 155.8030 156.0683 156.2135 156.9941 157.0496 157.4368 157.5259 157.7388 158.3258 158.7435 159.1749 159.5471 159.9420 160.3944 160.4376 161.0502 161.4028 161.6425 161.8584 162.2498 162.7830 163.1235 164.6177 166.3621 166.8993 168.2655 169.6200 170.2692 171.7525 172.3590 172.8909 173.2046 174.6644 175.8817 177.4850 178.0859 179.1877 181.2564 181.9827 185.5345 186.9773 187.5448 187.6730 188.0586 189.0417 192.4781 193.0945 193.4141 194.9157 196.4581 198.5129 202.7990 206.2571 207.0466 207.5257 210.5924 212.0837 213.5219 214.7844 605.5704 620.3268 621.3162 625.3466 627.2150 630.9299 632.0146 632.1917 632.5820 634.2737 634.5860 635.4384 636.8356 637.1530 637.6360 640.4100 643.0012 644.1177 647.7869 650.8774 657.4987 658.2804 877.1865 1199.0609 1213.0351 1215.7737 -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 Br Br Br Br O O O N 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 -0.084421 -0.017264 -0.020010 -0.008107 -0.266270 -0.419675 -0.317110 -0.085262 0.098124 -0.097494 -0.145608 -0.142332 -0.269999 -0.259390 0.377905 0.063484 0.375409 0.045041 -0.225544 -0.278797 -0.222001 0.355589 -0.093735 -0.259397 0.336342 -0.221802 -0.276406 -0.126370 -0.077448 -0.208475 0.124888 0.121846 0.167314 0.092709 0.108427 0.098389 0.103852 0.093546 0.098224 0.145402 0.115124 0.143703 0.158533 0.145628 0.157805 0.135734 0.157301 0.149895 0.152704 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 Br Br Br Br O O O N 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 35.0844 35.0173 35.0200 35.0081 8.2663 8.4197 8.3171 7.0853 5.9019 6.0975 6.1456 6.1423 6.2700 6.2594 5.6221 5.9365 5.6246 5.9550 6.2255 6.2788 6.2220 5.6444 6.0937 6.2594 5.6637 6.2218 6.2764 6.1264 6.0774 6.2085 0.8751 0.8782 0.8327 0.9073 0.8916 0.9016 0.8961 0.9065 0.9018 0.8546 0.8849 0.8563 0.8415 0.8544 0.8422 0.8643 0.8427 0.8501 0.8473 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0844 -0.0173 -0.0200 -0.0081 -0.2663 -0.4197 -0.3171 -0.0853 0.0981 -0.0975 -0.1456 -0.1423 -0.2700 -0.2594 0.3779 0.0635 0.3754 0.0450 -0.2255 -0.2788 -0.2220 0.3556 -0.0937 -0.2594 0.3363 -0.2218 -0.2764 -0.1264 -0.0774 -0.2085 0.1249 0.1218 0.1673 0.0927 0.1084 0.0984 0.1039 0.0935 0.0982 0.1454 0.1151 0.1437 0.1585 0.1456 0.1578 0.1357 0.1573 0.1499 0.1527 1.1810 1.2223 1.2172 1.2276 2.1210 2.0906 2.0937 3.1058 3.8714 3.7082 3.9088 4.0327 3.9092 3.9081 4.1731 4.2935 3.7513 3.6337 4.0692 3.9705 3.9910 3.6403 3.8802 4.0168 3.6191 3.9036 3.9831 3.8533 3.8248 3.8915 1.0327 1.0205 0.9955 1.0042 1.0026 1.0055 1.0008 1.0126 1.0028 1.0150 1.0293 1.0039 0.9889 1.0074 0.9975 1.0152 0.9905 0.9913 0.9931 1.1810 1.2223 1.2172 1.2276 2.1210 2.0906 2.0937 3.1058 3.8714 3.7082 3.9088 4.0327 3.9092 3.9081 4.1731 4.2935 3.7513 3.6337 4.0692 3.9705 3.9910 3.6403 3.8802 4.0168 3.6191 3.9036 3.9831 3.8533 3.8248 3.8915 1.0327 1.0205 0.9955 1.0042 1.0026 1.0055 1.0008 1.0126 1.0028 1.0150 1.0293 1.0039 0.9889 1.0074 0.9975 1.0152 0.9905 0.9913 0.9931 -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 0.0000 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