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:3.6403,-1.4753,-1.4604;3.3101,.8237,1.1117;1.1888,-1.0447,2.4661;4.0568,-2.1372,1.8692;-2.4639,-.6996,.4898;-1.2832,1.0591,-.2337;-5.2973,2.8703,-2.8182;-4.6572,-.9995,2.9325;.1652,-1.2247,-1.8803;1.0104,-.722,-.7536;-.4075,-1.1529,-.4742;2.1553,-1.5005,-.1766;.3447,-2.6205,-2.4272;-.2508,-.2281,-2.934;-1.3916,-.1296,-.0801;2.6521,-.9907,1.1865;-3.531,.164,.8834;-4.5037,.3727,-.2511;-4.1584,-.4985,2.0278;-4.4469,1.5656,-.9635;-5.3968,-.6275,-.6114;-5.3023,1.7552,-2.0414;-6.2446,-.4221,-1.6899;-6.2055,.7624,-2.4048;-4.6383,4.0037,-2.4102;-3.588,4.4605,-3.1903;-5.0532,4.7045,-1.2855;-2.9485,5.6429,-2.8425;-4.3976,5.8777,-.9421;-3.346,6.3507,-1.717;1.1623,.3526,-.7715;-.5498,-2.1209,-.0072;1.8886,-2.5529,-.0491;1.1087,-2.6371,-3.2052;.6207,-3.3517,-1.6674;-.5895,-2.9615,-2.8768;.4696,-.2452,-3.7536;-1.2277,-.4857,-3.3469;-.2984,.7945,-2.5658;-3.1465,1.1248,1.2378;-3.7371,2.3293,-.6742;-5.4447,-1.5578,-.0588;-6.95,-1.1915,-1.9745;-6.8699,.9222,-3.2447;-3.2808,3.9024,-4.066;-5.8803,4.3423,-.6871;-2.1328,6.007,-3.4537;-4.7172,6.4274,-.0662;-2.843,7.2698,-1.4465; 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 5534.7525777968 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 7.096e-06 Time for diagonalization 0.445 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.359 sec Total time needed 0.813 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:3.6403,-1.4753,-1.4604;3.3101,.8237,1.1117;1.1888,-1.0447,2.4661;4.0568,-2.1372,1.8692;-2.4639,-.6996,.4898;-1.2832,1.0591,-.2337;-5.2973,2.8703,-2.8182;-4.6572,-.9995,2.9325;.1652,-1.2247,-1.8803;1.0104,-.722,-.7536;-.4075,-1.1529,-.4742;2.1553,-1.5005,-.1766;.3447,-2.6205,-2.4272;-.2508,-.2281,-2.934;-1.3916,-.1296,-.0801;2.6521,-.9907,1.1865;-3.531,.164,.8834;-4.5037,.3727,-.2511;-4.1584,-.4985,2.0278;-4.4469,1.5656,-.9635;-5.3968,-.6275,-.6114;-5.3023,1.7552,-2.0414;-6.2446,-.4221,-1.6899;-6.2055,.7624,-2.4048;-4.6383,4.0037,-2.4102;-3.588,4.4605,-3.1903;-5.0532,4.7045,-1.2855;-2.9485,5.6429,-2.8425;-4.3976,5.8777,-.9421;-3.346,6.3507,-1.717;1.1623,.3526,-.7715;-.5498,-2.1209,-.0072;1.8886,-2.5529,-.0491;1.1087,-2.6371,-3.2052;.6207,-3.3517,-1.6674;-.5895,-2.9615,-2.8768;.4696,-.2452,-3.7536;-1.2277,-.4857,-3.3469;-.2984,.7945,-2.5658;-3.1465,1.1248,1.2378;-3.7371,2.3293,-.6742;-5.4447,-1.5578,-.0588;-6.95,-1.1915,-1.9745;-6.8699,.9222,-3.2447;-3.2808,3.9024,-4.066;-5.8803,4.3423,-.6871;-2.1328,6.007,-3.4537;-4.7172,6.4274,-.0662;-2.843,7.2698,-1.4465; 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:3.6403,-1.4753,-1.4604;3.3101,.8237,1.1117;1.1888,-1.0447,2.4661;4.0568,-2.1372,1.8692;-2.4639,-.6996,.4898;-1.2832,1.0591,-.2337;-5.2973,2.8703,-2.8182;-4.6572,-.9995,2.9325;.1652,-1.2247,-1.8803;1.0104,-.722,-.7536;-.4075,-1.1529,-.4742;2.1553,-1.5005,-.1766;.3447,-2.6205,-2.4272;-.2508,-.2281,-2.934;-1.3916,-.1296,-.0801;2.6521,-.9907,1.1865;-3.531,.164,.8834;-4.5037,.3727,-.2511;-4.1584,-.4985,2.0278;-4.4469,1.5656,-.9635;-5.3968,-.6275,-.6114;-5.3023,1.7552,-2.0414;-6.2446,-.4221,-1.6899;-6.2055,.7624,-2.4048;-4.6383,4.0037,-2.4102;-3.588,4.4605,-3.1903;-5.0532,4.7045,-1.2855;-2.9485,5.6429,-2.8425;-4.3976,5.8777,-.9421;-3.346,6.3507,-1.717;1.1623,.3526,-.7715;-.5498,-2.1209,-.0072;1.8886,-2.5529,-.0491;1.1087,-2.6371,-3.2052;.6207,-3.3517,-1.6674;-.5895,-2.9615,-2.8768;.4696,-.2452,-3.7536;-1.2277,-.4857,-3.3469;-.2984,.7945,-2.5658;-3.1465,1.1248,1.2378;-3.7371,2.3293,-.6742;-5.4447,-1.5578,-.0588;-6.95,-1.1915,-1.9745;-6.8699,.9222,-3.2447;-3.2808,3.9024,-4.066;-5.8803,4.3423,-.6871;-2.1328,6.007,-3.4537;-4.7172,6.4274,-.0662;-2.843,7.2698,-1.4465; 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 4387.7665 GEPOL Surface-area 1995.9117 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14569498 5534.75257780 -16961.89827277 -26900.38441562 9938.48614284 -0.02917895 -22834.82115780 11407.67546282 2.00170677 160.999874708989 160.999874708989 321.999749417978 -389.801010034121 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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148.9288 149.3639 149.8044 150.0035 150.1025 150.3931 150.7545 151.0174 151.1901 151.5892 152.0277 152.1359 152.5809 152.7774 153.4596 154.0740 154.4573 154.7942 154.9701 155.4473 155.8240 156.0352 156.3912 156.8113 157.0075 157.2456 157.4824 157.5268 157.9494 158.8635 159.2150 159.5702 159.6395 159.9974 160.1722 160.4443 160.8218 161.7492 162.0685 162.1593 162.7927 163.7026 164.5207 165.1489 166.7094 168.1484 168.4592 170.2537 171.8815 172.4244 172.7200 174.0381 174.6315 175.9160 177.0273 178.6300 179.0177 181.9083 182.4054 184.9175 185.8771 186.6765 187.5772 189.1936 189.8652 191.3993 192.5009 193.7501 195.9715 196.3289 198.9049 201.2585 204.9780 206.6229 206.7375 209.8171 211.3664 211.8232 212.8164 605.1639 619.3154 620.1406 625.5045 627.3598 630.6012 631.7618 632.0692 632.7583 634.0199 634.4755 635.2500 636.4885 636.8227 637.4683 639.9029 642.1730 642.9312 647.8974 650.7963 657.1924 658.0618 876.5870 1200.6291 1213.1268 1215.3868 -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 -0.080519 -0.011485 -0.011957 -0.002185 -0.267867 -0.439671 -0.321535 -0.086951 0.097454 -0.089502 -0.160440 -0.157761 -0.262690 -0.266181 0.413288 0.037428 0.398407 -0.029771 -0.221626 -0.168139 -0.217277 0.299619 -0.117777 -0.239479 0.257855 -0.214309 -0.191144 -0.135247 -0.143289 -0.166652 0.116616 0.117874 0.167461 0.098875 0.091993 0.109065 0.099803 0.105278 0.095378 0.134303 0.134777 0.141013 0.158500 0.147114 0.147108 0.157026 0.158595 0.159532 0.159092 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 35.0805 35.0115 35.0120 35.0022 8.2679 8.4397 8.3215 7.0870 5.9025 6.0895 6.1604 6.1578 6.2627 6.2662 5.5867 5.9626 5.6016 6.0298 6.2216 6.1681 6.2173 5.7004 6.1178 6.2395 5.7421 6.2143 6.1911 6.1352 6.1433 6.1667 0.8834 0.8821 0.8325 0.9011 0.9080 0.8909 0.9002 0.8947 0.9046 0.8657 0.8652 0.8590 0.8415 0.8529 0.8529 0.8430 0.8414 0.8405 0.8409 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 -0.0805 -0.0115 -0.0120 -0.0022 -0.2679 -0.4397 -0.3215 -0.0870 0.0975 -0.0895 -0.1604 -0.1578 -0.2627 -0.2662 0.4133 0.0374 0.3984 -0.0298 -0.2216 -0.1681 -0.2173 0.2996 -0.1178 -0.2395 0.2579 -0.2143 -0.1911 -0.1352 -0.1433 -0.1667 0.1166 0.1179 0.1675 0.0989 0.0920 0.1091 0.0998 0.1053 0.0954 0.1343 0.1348 0.1410 0.1585 0.1471 0.1471 0.1570 0.1586 0.1595 0.1591 1.1830 1.2230 1.2268 1.2299 2.1301 2.0726 2.0912 3.1117 3.8665 3.7303 3.8936 4.0652 3.8993 3.9029 4.1473 4.3499 3.7394 3.7169 4.0640 3.8904 4.0026 3.7428 3.9165 4.0146 3.6999 4.0065 3.9442 3.8879 3.8869 3.8955 1.0458 1.0243 0.9938 1.0058 1.0039 1.0025 1.0029 0.9989 1.0172 1.0198 1.0281 1.0092 0.9898 1.0071 1.0056 0.9968 0.9894 0.9899 0.9900 1.1830 1.2230 1.2268 1.2299 2.1301 2.0726 2.0912 3.1117 3.8665 3.7303 3.8936 4.0652 3.8993 3.9029 4.1473 4.3499 3.7394 3.7169 4.0640 3.8904 4.0026 3.7428 3.9165 4.0146 3.6999 4.0065 3.9442 3.8879 3.8869 3.8955 1.0458 1.0243 0.9938 1.0058 1.0039 1.0025 1.0029 0.9989 1.0172 1.0198 1.0281 1.0092 0.9898 1.0071 1.0056 0.9968 0.9894 0.9899 0.9900 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 1.0529 1.0947 1.0855 1.1181 1.1604 0.8454 1.9115 1.0146 0.8911 3.0600 0.9561 0.8717 0.9483 0.9452 0.9301 0.8885 0.9657 1.0053 1.0198 0.9805 0.9964 0.9943 0.9863 0.9864 0.9877 0.9920 0.9854 0.9261 0.9145 0.9840 1.3523 1.3919 1.3662 0.9507 1.4343 0.9722 1.3592 1.4509 0.9813 0.9847 1.4010 1.3606 1.4167 0.9832 1.4207 0.9766 1.4115 0.9769 1.4054 0.9763 0.9797 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 -0.029231576 -11427.174926553840 -152.98300 152.84330 -0.13970 52.57558 -52.55500 0.02059 -68.11011 66.36271 -1.74740 1.75310 4.45603