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:3.923,-1.5308,-1.035;3.193,.0987,1.9294;.8904,-1.9614,2.4647;3.8184,-2.9807,2.0652;-2.4388,-1.0511,.0002;-1.1506,.7728,.0725;-5.1641,4.0797,-.9542;-5.406,-1.9839,1.0737;.5483,-1.0894,-1.8993;1.2107,-.8835,-.5733;-.2269,-1.3295,-.6154;2.2576,-1.8123,-.0347;.8277,-2.3224,-2.7233;.2719,.1342,-2.7362;-1.2737,-.4026,-.1506;2.5338,-1.6584,1.4699;-3.5508,-.2677,.4112;-4.0542,.6516,-.6775;-4.581,-1.2417,.7783;-4.351,1.9674,-.361;-4.2114,.1846,-1.9769;-4.8279,2.8199,-1.3474;-4.6742,1.0522,-2.9541;-4.9902,2.3687,-2.651;-4.9471,5.1485,-1.7832;-3.7521,5.3146,-2.4724;-5.9487,6.1052,-1.8581;-3.5705,6.4528,-3.2446;-5.7483,7.2435,-2.6261;-4.5633,7.4204,-3.326;1.3579,.1606,-.3156;-.4315,-2.375,-.4134;1.9776,-2.8557,-.2064;1.6946,-2.1708,-3.3674;1.0066,-3.2126,-2.1205;-.0273,-2.5381,-3.3664;.1379,1.038,-2.1451;1.1078,.3099,-3.4154;-.6242,-.0087,-3.3431;-3.3123,.309,1.3116;-4.2149,2.3359,.6489;-3.98,-.8421,-2.2314;-4.8025,.6986,-3.9687;-5.364,3.0261,-3.4257;-2.9652,4.5734,-2.4057;-6.8734,5.9621,-1.3131;-2.6395,6.5844,-3.781;-6.5291,7.9914,-2.6804;-4.412,8.307,-3.9277; 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 5450.9246675106 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 6.839e-06 Time for diagonalization 0.431 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.370 sec Total time needed 0.808 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:3.923,-1.5308,-1.035;3.193,.0987,1.9294;.8904,-1.9614,2.4647;3.8184,-2.9807,2.0652;-2.4388,-1.0511,.0002;-1.1506,.7728,.0725;-5.1641,4.0797,-.9542;-5.406,-1.9839,1.0737;.5483,-1.0894,-1.8993;1.2107,-.8835,-.5733;-.2269,-1.3295,-.6154;2.2576,-1.8123,-.0347;.8277,-2.3224,-2.7233;.2719,.1342,-2.7362;-1.2737,-.4026,-.1506;2.5338,-1.6584,1.4699;-3.5508,-.2677,.4112;-4.0542,.6516,-.6775;-4.581,-1.2417,.7783;-4.351,1.9674,-.361;-4.2114,.1846,-1.977;-4.8279,2.8199,-1.3473;-4.6742,1.0522,-2.9541;-4.9902,2.3687,-2.651;-4.9471,5.1485,-1.7832;-3.7521,5.3146,-2.4724;-5.9487,6.1052,-1.8582;-3.5705,6.4528,-3.2446;-5.7483,7.2435,-2.6261;-4.5633,7.4204,-3.326;1.3579,.1606,-.3156;-.4315,-2.375,-.4134;1.9776,-2.8557,-.2064;1.6946,-2.1708,-3.3674;1.0066,-3.2126,-2.1205;-.0273,-2.5381,-3.3664;.1379,1.038,-2.1451;1.1078,.3099,-3.4154;-.6242,-.0087,-3.3431;-3.3123,.309,1.3116;-4.2149,2.3359,.6489;-3.98,-.8421,-2.2314;-4.8025,.6986,-3.9687;-5.364,3.0261,-3.4257;-2.9652,4.5734,-2.4057;-6.8734,5.9621,-1.3131;-2.6395,6.5844,-3.781;-6.5291,7.9914,-2.6804;-4.412,8.3069,-3.9277; 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:3.923,-1.5308,-1.035;3.193,.0987,1.9294;.8904,-1.9614,2.4647;3.8184,-2.9807,2.0652;-2.4388,-1.0511,.0002;-1.1506,.7728,.0725;-5.1641,4.0797,-.9542;-5.406,-1.9839,1.0737;.5483,-1.0894,-1.8993;1.2107,-.8835,-.5733;-.2269,-1.3295,-.6154;2.2576,-1.8123,-.0347;.8277,-2.3224,-2.7233;.2719,.1342,-2.7362;-1.2737,-.4026,-.1506;2.5338,-1.6584,1.4699;-3.5508,-.2677,.4112;-4.0542,.6516,-.6775;-4.581,-1.2417,.7783;-4.351,1.9674,-.361;-4.2114,.1846,-1.9769;-4.8279,2.8199,-1.3474;-4.6742,1.0522,-2.9541;-4.9902,2.3687,-2.651;-4.9471,5.1485,-1.7832;-3.7521,5.3146,-2.4724;-5.9487,6.1052,-1.8581;-3.5705,6.4528,-3.2446;-5.7483,7.2435,-2.6261;-4.5633,7.4204,-3.326;1.3579,.1606,-.3156;-.4315,-2.375,-.4134;1.9776,-2.8557,-.2064;1.6946,-2.1708,-3.3674;1.0066,-3.2126,-2.1205;-.0273,-2.5381,-3.3664;.1379,1.038,-2.1451;1.1078,.3099,-3.4154;-.6242,-.0087,-3.3431;-3.3123,.309,1.3116;-4.2149,2.3359,.6489;-3.98,-.8421,-2.2314;-4.8025,.6986,-3.9687;-5.364,3.0261,-3.4257;-2.9652,4.5734,-2.4057;-6.8734,5.9621,-1.3131;-2.6395,6.5844,-3.781;-6.5291,7.9914,-2.6804;-4.412,8.307,-3.9277; 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 2631 GEPOL Volume 4371.2381 GEPOL Surface-area 1989.3198 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14557357 5450.92466751 -16878.07024108 -26732.41718650 9854.34694542 -0.03159949 -22834.82841688 11407.68284331 2.00170611 160.999788524624 160.999788524624 321.999577049249 -389.803162608202 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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149.1100 149.4412 149.8238 150.0438 150.1052 150.2588 150.6988 150.8892 151.1783 151.7555 152.1912 152.3302 152.5599 152.7994 153.2877 153.9116 154.6167 154.7773 154.9391 155.6201 155.7830 155.9167 156.4328 156.6856 156.9858 157.2330 157.3247 157.8482 158.0231 158.9777 159.3743 159.4856 159.7432 159.8623 160.3379 160.7151 161.0103 161.5583 162.1201 162.1973 162.6251 164.2409 164.5561 165.5109 166.8641 168.0192 169.4330 170.3736 171.9777 172.3620 172.7697 173.0542 174.2686 175.6576 177.6531 177.8796 179.0763 180.7807 182.5868 184.9583 186.4701 186.9738 187.3767 189.0334 189.7458 192.0684 192.3874 193.3695 195.7639 196.4117 199.0819 201.9890 205.0864 206.4440 206.9655 209.8136 211.3707 211.7970 212.8137 605.1596 617.8906 621.2102 625.5848 627.4044 631.1372 631.4044 631.9576 632.6349 633.6917 634.2996 635.1398 636.5840 636.6698 637.5933 639.9511 642.4921 643.2822 648.0571 650.8748 657.3151 658.0066 876.1602 1200.7213 1212.9239 1214.9001 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 -0.079409 -0.011389 -0.011692 -0.001629 -0.271950 -0.424081 -0.326873 -0.085831 0.099034 -0.084216 -0.144240 -0.160651 -0.263103 -0.261516 0.373635 0.034834 0.404073 0.029460 -0.225719 -0.221051 -0.231497 0.249624 -0.136645 -0.165166 0.265014 -0.179257 -0.238049 -0.148538 -0.126765 -0.178253 0.116195 0.118464 0.166525 0.099596 0.091114 0.108767 0.096209 0.101834 0.099838 0.142074 0.134695 0.147510 0.160770 0.158550 0.158901 0.146247 0.159125 0.157452 0.157982 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 35.0794 35.0114 35.0117 35.0016 8.2720 8.4241 8.3269 7.0858 5.9010 6.0842 6.1442 6.1607 6.2631 6.2615 5.6264 5.9652 5.5959 5.9705 6.2257 6.2211 6.2315 5.7504 6.1366 6.1652 5.7350 6.1793 6.2380 6.1485 6.1268 6.1783 0.8838 0.8815 0.8335 0.9004 0.9089 0.8912 0.9038 0.8982 0.9002 0.8579 0.8653 0.8525 0.8392 0.8415 0.8411 0.8538 0.8409 0.8425 0.8420 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 -0.0794 -0.0114 -0.0117 -0.0016 -0.2720 -0.4241 -0.3269 -0.0858 0.0990 -0.0842 -0.1442 -0.1607 -0.2631 -0.2615 0.3736 0.0348 0.4041 0.0295 -0.2257 -0.2211 -0.2315 0.2496 -0.1366 -0.1652 0.2650 -0.1793 -0.2380 -0.1485 -0.1268 -0.1783 0.1162 0.1185 0.1665 0.0996 0.0911 0.1088 0.0962 0.1018 0.0998 0.1421 0.1347 0.1475 0.1608 0.1585 0.1589 0.1462 0.1591 0.1575 0.1580 1.1847 1.2235 1.2269 1.2308 2.1264 2.0910 2.0750 3.1131 3.8721 3.7323 3.8581 4.0668 3.8982 3.8994 4.1860 4.3548 3.7216 3.6041 4.0782 4.0783 3.9619 3.7824 3.9129 3.9113 3.7035 3.9065 4.0043 3.8948 3.8891 3.9008 1.0463 1.0242 0.9945 1.0057 1.0042 1.0024 1.0162 1.0033 1.0012 1.0164 1.0181 1.0123 0.9903 0.9948 0.9965 1.0076 0.9905 0.9894 0.9903 1.1847 1.2235 1.2269 1.2308 2.1264 2.0910 2.0750 3.1131 3.8721 3.7323 3.8581 4.0668 3.8982 3.8994 4.1860 4.3548 3.7216 3.6041 4.0782 4.0783 3.9619 3.7824 3.9129 3.9113 3.7035 3.9065 4.0043 3.8948 3.8891 3.9008 1.0463 1.0242 0.9945 1.0057 1.0042 1.0024 1.0162 1.0033 1.0012 1.0164 1.0181 1.0123 0.9903 0.9948 0.9965 1.0076 0.9905 0.9894 0.9903 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 1.0549 1.0967 1.0865 1.1201 1.1479 0.8602 1.9477 0.9560 0.9216 3.0578 0.9620 0.8584 0.9476 0.9446 0.9372 0.8880 0.9651 0.9964 1.0179 0.9800 0.9977 0.9945 0.9863 0.9863 0.9849 0.9877 0.9936 0.8875 0.9367 0.9851 1.4092 1.3199 1.4191 0.9708 1.4472 0.9972 1.3605 1.4124 0.9769 0.9656 1.3556 1.3899 1.4188 0.9683 1.4300 0.9831 1.4122 0.9762 1.4066 0.9788 0.9815 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 -0.029191577 -11427.174765151171 -146.50685 146.97095 0.46410 84.31140 -83.82608 0.48532 -87.84513 85.71339 -2.13175 2.23501 5.68094