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:3.7671,.6109,-.7089;3.043,-.96,2.2807;1.0533,-2.8601,.778;4.0573,-2.7535,-.0977;-2.5718,-.6025,-.2621;-1.4806,.3585,1.4472;-4.9977,3.5867,-1.7304;-4.5691,-3.1394,.3973;.335,1.1434,-1.0865;1.0321,.2514,-.1057;-.337,-.1302,-.6003;2.2237,-.5825,-.4743;.7202,1.1568,-2.546;-.1343,2.4884,-.5898;-1.4785,-.0856,.3311;2.5801,-1.6779,.5458;-3.7866,-.6473,.4667;-4.8152,.3044,-.1129;-4.2308,-2.0426,.4189;-4.3936,1.5065,-.6687;-6.1702,.0114,-.0253;-5.3406,2.4132,-1.1288;-7.1013,.9238,-.4992;-6.6969,2.1283,-1.0474;-3.8814,4.2779,-1.3385;-3.0615,4.7821,-2.3375;-3.6112,4.5338,.0003;-1.9642,5.5589,-1.9917;-2.5045,5.3022,.3314;-1.6785,5.8185,-.6588;1.0593,.6514,.9028;-.4006,-.9091,-1.3521;2.0713,-1.0775,-1.4376;1.5302,1.8639,-2.7276;1.0308,.1821,-2.9226;-.1339,1.4742,-3.147;-.3565,2.5002,.4756;.6416,3.2348,-.7677;-1.0286,2.8065,-1.1291;-3.6174,-.3968,1.5197;-3.3411,1.7442,-.7574;-6.5145,-.9192,.4077;-8.1565,.6934,-.4351;-7.4231,2.8415,-1.4161;-3.287,4.5756,-3.3764;-4.2584,4.1495,.7792;-1.3274,5.9553,-2.7721;-2.2949,5.5048,1.3738;-.8199,6.4206,-.392; 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 5608.9673774076 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 5.783e-06 Time for diagonalization 0.429 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.372 sec Total time needed 0.809 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:3.7671,.6109,-.7089;3.043,-.96,2.2807;1.0533,-2.8601,.778;4.0573,-2.7535,-.0977;-2.5718,-.6025,-.2621;-1.4806,.3585,1.4472;-4.9977,3.5867,-1.7304;-4.5691,-3.1394,.3973;.335,1.1434,-1.0865;1.0321,.2514,-.1057;-.337,-.1302,-.6003;2.2237,-.5825,-.4743;.7202,1.1568,-2.546;-.1343,2.4884,-.5898;-1.4785,-.0856,.3311;2.5801,-1.6779,.5458;-3.7866,-.6473,.4667;-4.8152,.3044,-.1129;-4.2308,-2.0426,.4189;-4.3936,1.5065,-.6687;-6.1702,.0114,-.0253;-5.3406,2.4132,-1.1288;-7.1013,.9238,-.4992;-6.6969,2.1283,-1.0474;-3.8814,4.2779,-1.3385;-3.0615,4.7821,-2.3375;-3.6112,4.5338,.0003;-1.9642,5.5589,-1.9917;-2.5045,5.3022,.3314;-1.6785,5.8185,-.6588;1.0593,.6514,.9028;-.4006,-.9091,-1.3521;2.0713,-1.0775,-1.4376;1.5302,1.8639,-2.7276;1.0308,.1821,-2.9226;-.1339,1.4742,-3.147;-.3565,2.5002,.4756;.6416,3.2348,-.7677;-1.0286,2.8065,-1.1291;-3.6174,-.3968,1.5197;-3.3411,1.7442,-.7574;-6.5145,-.9192,.4077;-8.1565,.6934,-.4351;-7.4231,2.8415,-1.4161;-3.287,4.5756,-3.3764;-4.2584,4.1495,.7792;-1.3274,5.9553,-2.7721;-2.2949,5.5048,1.3738;-.8199,6.4206,-.392; 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:3.7671,.6109,-.7089;3.043,-.96,2.2807;1.0533,-2.8601,.778;4.0573,-2.7535,-.0977;-2.5718,-.6025,-.2621;-1.4806,.3585,1.4472;-4.9977,3.5867,-1.7304;-4.5691,-3.1394,.3973;.335,1.1434,-1.0865;1.0321,.2514,-.1057;-.337,-.1302,-.6003;2.2237,-.5825,-.4743;.7202,1.1568,-2.546;-.1343,2.4884,-.5898;-1.4785,-.0856,.3311;2.5801,-1.6779,.5458;-3.7866,-.6473,.4667;-4.8152,.3044,-.1129;-4.2308,-2.0426,.4189;-4.3936,1.5065,-.6687;-6.1702,.0114,-.0253;-5.3406,2.4132,-1.1288;-7.1013,.9238,-.4992;-6.6969,2.1283,-1.0474;-3.8814,4.2779,-1.3385;-3.0615,4.7821,-2.3375;-3.6112,4.5338,.0003;-1.9642,5.5589,-1.9917;-2.5045,5.3022,.3314;-1.6785,5.8185,-.6588;1.0593,.6514,.9028;-.4006,-.9091,-1.3521;2.0713,-1.0775,-1.4376;1.5302,1.8639,-2.7276;1.0308,.1821,-2.9226;-.1339,1.4742,-3.147;-.3565,2.5002,.4756;.6416,3.2348,-.7677;-1.0286,2.8065,-1.1291;-3.6174,-.3968,1.5197;-3.3411,1.7442,-.7574;-6.5145,-.9192,.4077;-8.1565,.6934,-.4351;-7.4231,2.8415,-1.4161;-3.287,4.5756,-3.3764;-4.2584,4.1495,.7792;-1.3274,5.9553,-2.7721;-2.2949,5.5048,1.3738;-.8199,6.4206,-.392; 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 2612 GEPOL Volume 4389.4133 GEPOL Surface-area 1990.8954 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14466545 5608.96737741 -17036.11204286 -27048.13236604 10012.02032318 -0.02952683 -22834.78618816 11407.64152271 2.00170966 161.000056159402 161.000056159402 322.000112318804 -389.799322350697 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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149.4268 149.5097 149.9071 150.2942 150.5508 150.6139 150.7609 150.9805 151.6302 151.9089 152.3652 152.5320 153.0237 153.1018 153.6231 154.3986 154.6001 155.0716 155.2264 155.4560 155.8285 156.1278 156.8204 157.0707 157.2320 157.3367 157.4628 157.5927 158.5484 158.7994 159.4599 159.7099 159.8427 160.1635 160.4264 160.6544 161.1558 161.6711 161.9740 162.2267 162.9777 163.4124 164.5900 164.8467 167.5173 168.2415 169.3570 169.6245 172.1244 172.8456 172.9042 173.1183 174.7415 175.8988 177.4630 177.7166 179.4105 180.7787 182.8995 185.2983 185.3636 186.7597 187.4217 188.6454 189.6808 192.0194 192.6620 194.5291 195.7803 196.1002 198.3480 201.9278 204.4846 206.5296 207.2025 209.7888 211.3989 211.7370 212.8197 605.1839 618.8051 621.8779 625.7539 627.7165 630.9533 631.9927 632.1378 633.0592 634.2964 634.5016 635.3875 636.5609 636.9291 637.6694 639.9429 641.6138 642.7742 648.5349 651.6975 657.2971 658.1101 876.5701 1200.6243 1213.6478 1214.9928 -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 -0.081590 -0.013098 -0.011952 -0.002031 -0.274822 -0.417222 -0.325200 -0.085715 0.140188 -0.093579 -0.171522 -0.159067 -0.271976 -0.260850 0.384634 0.039272 0.413210 -0.011816 -0.213861 -0.170416 -0.219569 0.260195 -0.109387 -0.238516 0.250513 -0.207075 -0.176159 -0.136187 -0.144866 -0.178465 0.116757 0.119632 0.166482 0.100918 0.094330 0.110052 0.102905 0.110568 0.057029 0.136461 0.156043 0.138151 0.158962 0.146542 0.144513 0.156673 0.156553 0.157457 0.156900 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 35.0131 35.0120 35.0020 8.2748 8.4172 8.3252 7.0857 5.8598 6.0936 6.1715 6.1591 6.2720 6.2609 5.6154 5.9607 5.5868 6.0118 6.2139 6.1704 6.2196 5.7398 6.1094 6.2385 5.7495 6.2071 6.1762 6.1362 6.1449 6.1785 0.8832 0.8804 0.8335 0.8991 0.9057 0.8899 0.8971 0.8894 0.9430 0.8635 0.8440 0.8618 0.8410 0.8535 0.8555 0.8433 0.8434 0.8425 0.8431 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 -0.0131 -0.0120 -0.0020 -0.2748 -0.4172 -0.3252 -0.0857 0.1402 -0.0936 -0.1715 -0.1591 -0.2720 -0.2609 0.3846 0.0393 0.4132 -0.0118 -0.2139 -0.1704 -0.2196 0.2602 -0.1094 -0.2385 0.2505 -0.2071 -0.1762 -0.1362 -0.1449 -0.1785 0.1168 0.1196 0.1665 0.1009 0.0943 0.1101 0.1029 0.1106 0.0570 0.1365 0.1560 0.1382 0.1590 0.1465 0.1445 0.1567 0.1566 0.1575 0.1569 1.1829 1.2215 1.2267 1.2303 2.1193 2.0992 2.0847 3.1062 3.8445 3.7594 3.8767 4.0677 3.8982 3.8915 4.1936 4.3513 3.7239 3.7786 4.0502 3.9358 3.9737 3.7609 3.9233 4.0105 3.7125 3.9544 3.9019 3.8617 3.8528 3.8535 1.0461 1.0258 0.9941 1.0050 1.0040 1.0016 1.0151 1.0044 1.0144 1.0258 0.9761 1.0131 0.9895 1.0069 1.0075 0.9961 0.9903 0.9914 0.9916 1.1829 1.2215 1.2267 1.2303 2.1193 2.0992 2.0847 3.1062 3.8445 3.7594 3.8767 4.0677 3.8982 3.8915 4.1936 4.3513 3.7239 3.7786 4.0502 3.9358 3.9737 3.7609 3.9233 4.0105 3.7125 3.9544 3.9019 3.8617 3.8528 3.8535 1.0461 1.0258 0.9941 1.0050 1.0040 1.0016 1.0151 1.0044 1.0144 1.0258 0.9761 1.0131 0.9895 1.0069 1.0075 0.9961 0.9903 0.9914 0.9916 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 1.0500 1.0926 1.0866 1.1196 1.1239 0.8762 1.9674 0.9702 0.9178 3.0544 0.9642 0.8409 0.9517 0.9369 0.9585 0.8916 0.9623 1.0121 1.0149 0.9825 0.9956 0.9938 0.9867 0.9862 0.9850 0.9853 0.9946 0.9442 0.9002 0.9825 1.3654 1.3955 1.3840 0.9452 1.4409 0.9677 1.3764 1.4403 0.9803 0.9829 1.3834 1.3620 1.4114 0.9915 1.4108 0.9734 1.3890 0.9868 1.3821 0.9854 0.9933 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 -0.032261425 -11427.176926877602 -143.62324 143.49882 -0.12443 94.84404 -92.87210 1.97194 -36.97289 35.97712 -0.99577 2.21259 5.62397