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:3.7495,.4603,.1029;2.4566,-1.2546,2.8103;1.0102,-3.2168,.8321;4.116,-2.8956,.6964;-2.4188,-1.1252,-1.0478;-1.8547,-.2348,.9228;-3.9521,3.4186,-2.4113;-5.0725,-2.5229,-2.4265;.475,.8229,-1.0321;.9729,-.0859,.0497;-.199,-.5188,-.7878;2.2746,-.8269,-.0492;1.2053,.9498,-2.3467;-.1887,2.1087,-.6032;-1.5386,-.5995,-.1781;2.462,-1.9346,1.0022;-3.7823,-1.0996,-.6558;-4.3485,.3037,-.6203;-4.485,-1.9039,-1.6579;-3.9053,1.2507,-1.5335;-5.3,.6343,.333;-4.4124,2.5399,-1.4762;-5.8161,1.9218,.361;-5.3781,2.8826,-.5363;-3.7721,4.7367,-2.084;-3.1433,5.1207,-.9054;-4.1891,5.683,-3.0081;-2.9446,6.4708,-.6557;-3.9715,7.0293,-2.7504;-3.3565,7.4293,-1.5724;.7221,.2518,1.0506;-.0144,-1.249,-1.5685;2.3837,-1.2915,-1.0331;1.6917,.0268,-2.6622;.5,1.2265,-3.1323;1.9631,1.7324,-2.2969;-.724,2.0253,.341;.5679,2.8858,-.4808;-.8926,2.4525,-1.3634;-3.9254,-1.5877,.3146;-3.1646,1.0077,-2.286;-5.6335,-.1041,1.0511;-6.5642,2.1853,1.0969;-5.7881,3.8838,-.499;-2.8062,4.381,-.189;-4.674,5.3666,-3.9231;-2.4572,6.7724,.2626;-4.2943,7.7672,-3.4734;-3.1953,8.4802,-1.3712; 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 5537.6290387061 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 6.238e-06 Time for diagonalization 0.410 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.780 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:3.7495,.4603,.1029;2.4566,-1.2546,2.8103;1.0102,-3.2168,.8321;4.116,-2.8956,.6964;-2.4188,-1.1252,-1.0478;-1.8547,-.2348,.9228;-3.9521,3.4186,-2.4113;-5.0725,-2.5229,-2.4265;.475,.8229,-1.0321;.9729,-.0859,.0497;-.199,-.5188,-.7878;2.2746,-.8269,-.0492;1.2053,.9498,-2.3467;-.1887,2.1087,-.6032;-1.5386,-.5995,-.1781;2.462,-1.9346,1.0022;-3.7823,-1.0996,-.6558;-4.3485,.3037,-.6203;-4.485,-1.9039,-1.6579;-3.9053,1.2507,-1.5335;-5.3,.6343,.333;-4.4124,2.5399,-1.4762;-5.8161,1.9218,.361;-5.3781,2.8826,-.5363;-3.7721,4.7367,-2.084;-3.1433,5.1207,-.9054;-4.1891,5.683,-3.0081;-2.9446,6.4708,-.6557;-3.9715,7.0293,-2.7504;-3.3565,7.4293,-1.5724;.7221,.2518,1.0506;-.0144,-1.249,-1.5685;2.3837,-1.2915,-1.0331;1.6917,.0268,-2.6622;.5,1.2265,-3.1323;1.9631,1.7324,-2.2969;-.724,2.0253,.341;.5679,2.8858,-.4808;-.8926,2.4525,-1.3634;-3.9254,-1.5877,.3146;-3.1646,1.0077,-2.286;-5.6335,-.1041,1.0511;-6.5642,2.1853,1.0969;-5.7881,3.8838,-.499;-2.8062,4.381,-.189;-4.674,5.3666,-3.9231;-2.4572,6.7724,.2626;-4.2943,7.7672,-3.4734;-3.1953,8.4802,-1.3712; 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:3.7495,.4603,.1029;2.4566,-1.2546,2.8103;1.0102,-3.2168,.8321;4.116,-2.8956,.6964;-2.4188,-1.1252,-1.0478;-1.8547,-.2348,.9228;-3.9521,3.4186,-2.4113;-5.0725,-2.5229,-2.4265;.475,.8229,-1.0321;.9729,-.0859,.0497;-.199,-.5188,-.7878;2.2746,-.8269,-.0492;1.2053,.9498,-2.3467;-.1887,2.1087,-.6032;-1.5386,-.5995,-.1781;2.462,-1.9346,1.0022;-3.7823,-1.0996,-.6558;-4.3485,.3037,-.6203;-4.485,-1.9039,-1.6579;-3.9053,1.2507,-1.5335;-5.3,.6343,.333;-4.4124,2.5399,-1.4762;-5.8161,1.9218,.361;-5.3781,2.8826,-.5363;-3.7721,4.7367,-2.084;-3.1433,5.1207,-.9054;-4.1891,5.683,-3.0081;-2.9446,6.4708,-.6557;-3.9715,7.0293,-2.7504;-3.3565,7.4293,-1.5724;.7221,.2518,1.0506;-.0144,-1.249,-1.5685;2.3837,-1.2915,-1.0331;1.6917,.0268,-2.6622;.5,1.2265,-3.1323;1.9631,1.7324,-2.2969;-.724,2.0253,.341;.5679,2.8858,-.4808;-.8926,2.4525,-1.3634;-3.9254,-1.5877,.3146;-3.1646,1.0077,-2.286;-5.6335,-.1041,1.0511;-6.5642,2.1853,1.0969;-5.7881,3.8838,-.499;-2.8062,4.381,-.189;-4.674,5.3666,-3.9231;-2.4572,6.7724,.2626;-4.2943,7.7672,-3.4734;-3.1953,8.4802,-1.3712; 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 2642 GEPOL Volume 4380.4113 GEPOL Surface-area 1992.0057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14503587 5537.62903871 -16964.77407458 -26905.69627269 9940.92219811 -0.03164065 -22834.81128142 11407.66624554 2.00170752 160.999911807542 160.999911807542 321.999823615085 -389.800654649762 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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149.2084 149.6087 150.0174 150.2258 150.2481 150.3699 150.7188 151.2112 151.3408 151.7669 152.0776 152.3010 152.7286 153.1292 153.4850 154.1860 154.7608 154.8358 155.1079 155.2214 155.8139 155.9008 156.5737 156.7465 157.0583 157.4099 157.5121 158.1056 158.2760 159.2841 159.4035 159.7100 159.8409 160.0217 160.4237 160.8395 160.9589 161.0968 161.5144 162.2216 162.8948 164.2599 164.4873 165.4842 166.8218 167.9194 169.5359 169.8336 172.1540 172.2233 172.7553 173.3705 174.3065 175.4755 177.6211 177.9717 179.1335 180.7872 182.4026 185.4196 186.4149 187.2834 187.5580 189.1621 189.8977 192.0648 192.2690 193.2169 195.8427 196.2419 199.0266 202.1059 204.9239 206.5681 207.2218 209.7815 211.2675 211.7033 212.8499 605.2230 618.3069 621.1045 625.6348 627.4685 631.2888 631.4647 631.8085 632.4059 633.8072 634.3574 635.1714 636.5569 636.7993 638.0212 639.7695 641.9067 642.9532 648.2382 651.2729 657.4633 658.0842 876.1188 1201.4674 1213.4657 1215.7815 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 -0.081555 -0.010504 -0.012993 -0.001792 -0.275291 -0.415410 -0.330366 -0.085678 0.116489 -0.081889 -0.152676 -0.167996 -0.265655 -0.271026 0.366418 0.038351 0.405232 0.025558 -0.227870 -0.247754 -0.198012 0.241548 -0.127205 -0.171414 0.282056 -0.181844 -0.242414 -0.157866 -0.125333 -0.175440 0.115584 0.120255 0.167450 0.092032 0.110171 0.099596 0.099148 0.107969 0.092811 0.145827 0.140853 0.143553 0.160301 0.158290 0.157815 0.146325 0.159000 0.157445 0.157908 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 35.0816 35.0105 35.0130 35.0018 8.2753 8.4154 8.3304 7.0857 5.8835 6.0819 6.1527 6.1680 6.2657 6.2710 5.6336 5.9616 5.5948 5.9744 6.2279 6.2478 6.1980 5.7585 6.1272 6.1714 5.7179 6.1818 6.2424 6.1579 6.1253 6.1754 0.8844 0.8797 0.8325 0.9080 0.8898 0.9004 0.9009 0.8920 0.9072 0.8542 0.8591 0.8564 0.8397 0.8417 0.8422 0.8537 0.8410 0.8426 0.8421 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 -0.0816 -0.0105 -0.0130 -0.0018 -0.2753 -0.4154 -0.3304 -0.0857 0.1165 -0.0819 -0.1527 -0.1680 -0.2657 -0.2710 0.3664 0.0384 0.4052 0.0256 -0.2279 -0.2478 -0.1980 0.2415 -0.1272 -0.1714 0.2821 -0.1818 -0.2424 -0.1579 -0.1253 -0.1754 0.1156 0.1203 0.1675 0.0920 0.1102 0.0996 0.0991 0.1080 0.0928 0.1458 0.1409 0.1436 0.1603 0.1583 0.1578 0.1463 0.1590 0.1574 0.1579 1.1832 1.2251 1.2250 1.2298 2.1173 2.0943 2.0592 3.1126 3.8651 3.7456 3.8570 4.0762 3.8948 3.8928 4.2017 4.3552 3.7129 3.6207 4.0756 4.0130 3.9961 3.7945 3.9017 3.9109 3.6683 3.8942 4.0177 3.9102 3.8900 3.8997 1.0460 1.0245 0.9936 1.0036 1.0034 1.0052 1.0146 1.0053 1.0029 1.0138 1.0239 1.0029 0.9900 0.9946 0.9955 1.0077 0.9909 0.9893 0.9902 1.1832 1.2251 1.2250 1.2298 2.1173 2.0943 2.0592 3.1126 3.8651 3.7456 3.8570 4.0762 3.8948 3.8928 4.2017 4.3552 3.7129 3.6207 4.0756 4.0130 3.9961 3.7945 3.9017 3.9109 3.6683 3.8942 4.0177 3.9102 3.8900 3.8997 1.0460 1.0245 0.9936 1.0036 1.0034 1.0052 1.0146 1.0053 1.0029 1.0138 1.0239 1.0029 0.9900 0.9946 0.9955 1.0077 0.9909 0.9893 0.9902 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 -0.0000 0.0000 0.0000 1.0547 1.0961 1.0841 1.1191 1.1409 0.8583 1.9612 0.9678 0.9118 3.0556 0.9665 0.8523 0.9457 0.9416 0.9484 0.8889 0.9650 0.9992 1.0144 0.9841 0.9963 0.9868 0.9869 0.9938 0.9852 0.9852 0.9925 0.8947 0.9340 0.9823 1.3485 1.3790 1.4126 0.9812 1.4358 0.9882 1.3625 1.4168 0.9770 0.9690 1.3346 1.3963 1.4237 0.9737 1.4336 0.9834 1.4134 0.9765 1.4064 0.9795 0.9821 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.031013135 -11427.176049007647 -138.69166 138.84659 0.15493 107.72638 -105.91094 1.81544 -59.88072 60.05379 0.17306 1.83024 4.65209