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:3.1187,-3.2654,-.8835;3.8764,.0571,-.3416;2.0324,.0338,2.1952;4.4381,-1.9506,2.0155;-2.0738,.046,1.0447;-.9443,.7202,-.7624;-5.6011,2.9779,-2.8192;-4.2916,1.3374,3.1215;-.2523,-2.3849,-.7799;.9353,-1.5575,-.3988;-.3709,-1.3418,.3204;2.1029,-2.1278,.3511;-.3828,-3.8186,-.3254;-.8679,-2.1406,-2.1357;-1.1149,-.0898,.1128;3.0486,-1.0879,.9764;-2.9494,1.1513,.887;-3.9213,.9679,-.2571;-3.6861,1.2414,2.1484;-4.2821,2.0791,-1.0038;-4.4629,-.2823,-.5289;-5.218,1.9373,-2.021;-5.3715,-.4107,-1.5683;-5.7607,.6933,-2.3111;-5.6846,4.2524,-2.3112;-5.2415,5.2835,-3.1261;-6.2448,4.5177,-1.0677;-5.3589,6.5956,-2.6895;-6.3423,5.8336,-.6389;-5.9021,6.8764,-1.4436;1.1928,-.796,-1.1282;-.4659,-1.7634,1.3146;1.7632,-2.7868,1.1549;-1.4371,-4.0969,-.2922;.1132,-4.492,-1.025;.0282,-3.9965,.6681;-.6954,-1.1347,-2.5117;-.439,-2.8365,-2.8581;-1.9449,-2.315,-2.1066;-2.3921,2.0861,.7673;-3.8319,3.0406,-.7886;-4.1861,-1.1497,.0556;-5.7946,-1.3798,-1.7953;-6.4798,.5921,-3.1137;-4.814,5.0607,-4.0954;-6.6034,3.715,-.436;-5.0163,7.3997,-3.3274;-6.7738,6.0417,.3314;-5.9853,7.8996,-1.1028; 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 5450.4971064063 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 6.910e-06 Time for diagonalization 0.478 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.351 sec Total time needed 0.845 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:3.1187,-3.2654,-.8835;3.8764,.0571,-.3416;2.0324,.0338,2.1952;4.4381,-1.9506,2.0155;-2.0738,.046,1.0447;-.9443,.7202,-.7624;-5.6011,2.9779,-2.8192;-4.2916,1.3374,3.1215;-.2523,-2.3849,-.7799;.9353,-1.5575,-.3988;-.3709,-1.3418,.3204;2.1029,-2.1278,.3511;-.3828,-3.8186,-.3254;-.8679,-2.1406,-2.1357;-1.1149,-.0898,.1128;3.0486,-1.0879,.9764;-2.9494,1.1513,.887;-3.9213,.9679,-.2571;-3.6861,1.2414,2.1484;-4.2821,2.0791,-1.0038;-4.4629,-.2823,-.5289;-5.218,1.9373,-2.021;-5.3715,-.4107,-1.5683;-5.7607,.6933,-2.3111;-5.6846,4.2524,-2.3112;-5.2415,5.2835,-3.1261;-6.2448,4.5177,-1.0677;-5.3589,6.5956,-2.6895;-6.3423,5.8336,-.6389;-5.9021,6.8764,-1.4436;1.1928,-.796,-1.1282;-.4659,-1.7634,1.3146;1.7632,-2.7868,1.1549;-1.4371,-4.0969,-.2922;.1132,-4.492,-1.025;.0282,-3.9965,.6681;-.6954,-1.1347,-2.5117;-.439,-2.8365,-2.8581;-1.9449,-2.315,-2.1066;-2.3921,2.0861,.7673;-3.8319,3.0406,-.7886;-4.1861,-1.1497,.0556;-5.7946,-1.3798,-1.7953;-6.4798,.5921,-3.1137;-4.814,5.0607,-4.0954;-6.6034,3.715,-.436;-5.0163,7.3997,-3.3274;-6.7738,6.0417,.3314;-5.9853,7.8996,-1.1028; 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 "WATER" 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:3.1187,-3.2654,-.8835;3.8764,.0571,-.3416;2.0324,.0338,2.1952;4.4381,-1.9506,2.0155;-2.0738,.046,1.0447;-.9443,.7202,-.7624;-5.6011,2.9779,-2.8192;-4.2916,1.3374,3.1215;-.2523,-2.3849,-.7799;.9353,-1.5575,-.3988;-.3709,-1.3418,.3204;2.1029,-2.1278,.3511;-.3828,-3.8186,-.3254;-.8679,-2.1406,-2.1357;-1.1149,-.0898,.1128;3.0486,-1.0879,.9764;-2.9494,1.1513,.887;-3.9213,.9679,-.2571;-3.6861,1.2414,2.1484;-4.2821,2.0791,-1.0038;-4.4629,-.2823,-.5289;-5.218,1.9373,-2.021;-5.3715,-.4107,-1.5683;-5.7607,.6933,-2.3111;-5.6846,4.2524,-2.3112;-5.2415,5.2835,-3.1261;-6.2448,4.5177,-1.0677;-5.3589,6.5956,-2.6895;-6.3423,5.8336,-.6389;-5.9021,6.8764,-1.4436;1.1928,-.796,-1.1282;-.4659,-1.7634,1.3146;1.7632,-2.7868,1.1549;-1.4371,-4.0969,-.2922;.1132,-4.492,-1.025;.0282,-3.9965,.6681;-.6954,-1.1347,-2.5117;-.439,-2.8365,-2.8581;-1.9449,-2.315,-2.1066;-2.3921,2.0861,.7673;-3.8319,3.0406,-.7886;-4.1861,-1.1497,.0556;-5.7946,-1.3798,-1.7953;-6.4798,.5921,-3.1137;-4.814,5.0607,-4.0954;-6.6034,3.715,-.436;-5.0163,7.3997,-3.3274;-6.7738,6.0417,.3314;-5.9853,7.8996,-1.1028; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2661 GEPOL Volume 4378.3949 GEPOL Surface-area 2004.9029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12955504 5450.49710641 -16877.62666145 -26731.56173511 9853.93507366 -0.03721814 -22834.78537689 11407.65582185 2.00170708 161.000272686009 161.000272686009 322.000545372017 -389.799785033425 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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149.0192 149.4995 149.9135 150.0906 150.1699 150.3456 150.7735 151.0644 151.2124 151.6603 152.2943 152.3531 152.5211 152.9390 153.4907 154.1111 154.4386 154.8021 154.8371 155.8182 155.8752 155.9031 156.0540 156.6140 156.9218 157.2125 157.4088 158.0259 158.1059 158.9299 159.2059 159.6645 159.7446 160.1576 160.4070 160.8019 161.1145 161.7272 161.9145 162.2718 162.5536 163.2424 164.2682 165.5478 166.8485 167.9458 169.1558 170.2822 171.5190 172.1054 172.8758 173.0594 174.5165 175.6291 177.5031 178.0226 178.9142 180.5886 182.3998 185.2411 186.5190 187.1186 187.3953 189.0452 189.4032 191.9541 192.3608 193.2290 195.1362 196.0900 199.0043 202.0270 204.9675 206.4736 207.1584 209.7463 211.3486 211.7677 212.8682 605.1130 618.0529 620.8317 625.5522 627.3916 630.5532 631.6042 631.8446 632.7586 634.0510 634.2880 635.1309 636.6757 636.8421 637.4256 640.0124 641.8988 642.8291 648.2009 650.9780 657.2782 658.0183 876.2559 1200.7186 1213.0759 1214.6597 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 -0.082932 -0.012188 -0.012645 -0.001800 -0.276587 -0.449165 -0.336598 -0.099787 0.102132 -0.081303 -0.143182 -0.166077 -0.264605 -0.265199 0.386803 0.036243 0.420554 0.025494 -0.221206 -0.200268 -0.239044 0.282557 -0.123527 -0.229103 0.294760 -0.256158 -0.201547 -0.121201 -0.141680 -0.191582 0.118170 0.121284 0.171376 0.109292 0.099164 0.094547 0.096814 0.103094 0.102156 0.144310 0.146701 0.151761 0.162728 0.151311 0.149078 0.160224 0.162005 0.163081 0.161740 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 35.0829 35.0122 35.0126 35.0018 8.2766 8.4492 8.3366 7.0998 5.8979 6.0813 6.1432 6.1661 6.2646 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