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 49 50 51 52 Br F F O O O C C 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 H H H H 1 2 2 3 3 3 4 4 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 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.4485,-.3376,-2.2416;3.1833,-2.3891,-2.3535;3.1828,-1.3591,-.4735;-3.2601,.4836,.5671;1.5842,-2.8137,-.987;1.1587,2.8192,-.0502;-3.3779,-1.6826,1.585;-4.0607,-.6714,.6569;-2.0245,-2.0196,.9698;-4.2707,-2.9248,1.6643;-3.2554,-1.0976,2.9923;-.8221,-1.5656,1.5049;-1.9647,-2.7504,-.2185;-3.4757,1.2622,-.5854;.3975,-1.8093,.8838;-.7633,-2.9994,-.858;.4075,-2.5143,-.3045;-2.4371,2.3475,-.627;-1.1108,2.0504,-.3246;-2.7869,3.6494,-.9673;-.1618,3.062,-.3288;-1.8209,4.6454,-1.0029;-.5059,4.3627,-.6691;2.3902,-1.8453,-1.4361;1.5217,2.0579,1.0284;.7386,1.9246,2.1698;2.771,1.455,.958;1.2127,1.1668,3.2323;3.2349,.7107,2.0315;2.4569,.5544,3.171;-4.2034,-1.1215,-.3346;-5.0588,-.4245,1.0447;-3.8077,-3.6978,2.2789;-5.23,-2.6715,2.1188;-4.4812,-3.357,.6859;-2.7698,-1.8018,3.6703;-4.2506,-.893,3.3907;-2.6941,-.1641,3.0273;-.8086,-1.0039,2.4284;-2.8706,-3.122,-.6792;-3.4016,.637,-1.4859;-4.4793,1.7056,-.5914;1.3086,-1.4473,1.3418;-.7387,-3.5577,-1.7847;-.8204,1.0368,-.0744;-3.8179,3.8877,-1.1969;-2.0977,5.6574,-1.2675;.2468,5.1407,-.6708;-.2292,2.4022,2.2452;3.3761,1.5756,.0691;.5986,1.0626,4.1173;4.2096,.2445,1.9715;2.8178,-.0349,4.0032; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3735.4795424971 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 4.692e-06 Time for diagonalization 0.394 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.357 sec Total time needed 0.760 sec 35 9 9 8 8 8 6 6 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 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.4485,-.3376,-2.2416;3.1833,-2.3891,-2.3535;3.1828,-1.3591,-.4735;-3.2601,.4836,.5671;1.5842,-2.8137,-.987;1.1587,2.8192,-.0502;-3.3779,-1.6826,1.585;-4.0607,-.6714,.6569;-2.0245,-2.0196,.9698;-4.2707,-2.9248,1.6643;-3.2554,-1.0976,2.9923;-.8221,-1.5656,1.5049;-1.9647,-2.7504,-.2185;-3.4757,1.2622,-.5854;.3975,-1.8093,.8838;-.7633,-2.9994,-.858;.4075,-2.5143,-.3045;-2.4371,2.3475,-.627;-1.1108,2.0504,-.3246;-2.7869,3.6494,-.9673;-.1618,3.062,-.3288;-1.8209,4.6454,-1.0029;-.5059,4.3627,-.6691;2.3902,-1.8453,-1.4361;1.5217,2.0579,1.0284;.7386,1.9246,2.1698;2.771,1.455,.958;1.2127,1.1668,3.2323;3.2349,.7107,2.0315;2.4569,.5544,3.171;-4.2034,-1.1215,-.3346;-5.0588,-.4245,1.0447;-3.8077,-3.6978,2.2789;-5.23,-2.6715,2.1188;-4.4812,-3.357,.6859;-2.7698,-1.8018,3.6703;-4.2506,-.893,3.3907;-2.6941,-.1641,3.0273;-.8086,-1.0039,2.4284;-2.8706,-3.122,-.6792;-3.4016,.637,-1.4859;-4.4793,1.7056,-.5914;1.3086,-1.4473,1.3418;-.7387,-3.5577,-1.7847;-.8204,1.0368,-.0744;-3.8179,3.8877,-1.1969;-2.0977,5.6574,-1.2675;.2468,5.1407,-.6708;-.2292,2.4022,2.2452;3.3761,1.5756,.0691;.5986,1.0626,4.1173;4.2096,.2445,1.9715;2.8178,-.0349,4.0032; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.4485,-.3376,-2.2416;3.1833,-2.3891,-2.3535;3.1828,-1.3591,-.4735;-3.2601,.4836,.5671;1.5842,-2.8137,-.987;1.1587,2.8192,-.0502;-3.3779,-1.6826,1.585;-4.0607,-.6714,.6569;-2.0245,-2.0196,.9698;-4.2707,-2.9248,1.6643;-3.2554,-1.0976,2.9923;-.8221,-1.5656,1.5049;-1.9647,-2.7504,-.2185;-3.4757,1.2622,-.5854;.3975,-1.8093,.8838;-.7633,-2.9994,-.858;.4075,-2.5143,-.3045;-2.4371,2.3475,-.627;-1.1108,2.0504,-.3246;-2.7869,3.6494,-.9673;-.1618,3.062,-.3288;-1.8209,4.6454,-1.0029;-.5059,4.3627,-.6691;2.3902,-1.8453,-1.4361;1.5217,2.0579,1.0284;.7386,1.9246,2.1698;2.771,1.455,.958;1.2127,1.1668,3.2323;3.2349,.7107,2.0315;2.4569,.5544,3.171;-4.2034,-1.1215,-.3346;-5.0588,-.4245,1.0447;-3.8077,-3.6978,2.2789;-5.23,-2.6715,2.1188;-4.4812,-3.357,.6859;-2.7698,-1.8018,3.6703;-4.2506,-.893,3.3907;-2.6941,-.1641,3.0273;-.8086,-1.0039,2.4284;-2.8706,-3.122,-.6792;-3.4016,.637,-1.4859;-4.4793,1.7056,-.5914;1.3086,-1.4473,1.3418;-.7387,-3.5577,-1.7847;-.8204,1.0368,-.0744;-3.8179,3.8877,-1.1969;-2.0977,5.6574,-1.2675;.2468,5.1407,-.6708;-.2292,2.4022,2.2452;3.3761,1.5756,.0691;.5986,1.0626,4.1173;4.2096,.2445,1.9715;2.8178,-.0349,4.0032; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 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 2960 GEPOL Volume 3181.2144 GEPOL Surface-area 1587.6046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -3928.09923345 3735.47954250 -7663.57877595 -12868.98203777 5205.40326183 -0.02618628 -7846.87479319 3918.77555974 2.00237923 121.999797701467 121.999797701467 243.999595402933 -198.382520053008 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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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 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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156.0131 156.2915 156.7033 157.1700 157.2682 157.5631 157.8281 157.9855 158.3731 158.7982 158.9288 159.2799 159.8007 160.0070 160.1153 160.7726 160.9994 161.8086 162.0036 162.7294 163.1606 163.7195 164.1269 164.5823 166.0522 166.4567 166.6819 168.6507 169.5657 170.4091 170.9363 172.3640 172.8051 173.0870 173.3586 174.6822 175.1306 176.2285 176.8699 178.3890 180.7900 183.0796 185.2472 185.8000 186.9018 187.7626 188.3981 188.4517 188.6396 188.7269 188.9719 189.3059 189.5905 190.1440 191.4292 191.5006 192.2108 193.3827 194.7885 195.2316 195.7893 195.9730 197.7698 200.2487 201.1908 201.8592 202.3535 204.5715 205.5070 206.0464 206.9902 207.0723 208.0027 211.1721 228.4208 230.0070 231.8471 232.7162 239.7953 241.8891 244.8889 245.5712 247.7520 249.2191 618.8034 621.2362 623.3384 624.2676 628.5488 631.3999 632.2802 633.8043 634.1471 634.7786 635.1970 635.8696 636.2065 636.5070 636.8250 637.5500 638.7749 640.0209 642.8175 648.3280 651.3798 657.2290 657.3273 658.4599 1209.5356 1212.1806 1216.2220 1557.1390 1560.2967 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 49 50 51 52 Br F F O O O C C 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 H H H H -0.075225 -0.153065 -0.152318 -0.379030 -0.275898 -0.332404 0.382451 -0.083705 -0.024904 -0.338840 -0.358669 -0.258451 -0.207734 0.081391 -0.103883 -0.146247 0.113437 -0.008174 -0.196999 -0.209795 0.304228 -0.119148 -0.254046 0.431875 0.357452 -0.218247 -0.274984 -0.176642 -0.121201 -0.179344 0.103965 0.110157 0.108846 0.105115 0.103234 0.114434 0.107051 0.089444 0.159818 0.145928 0.096568 0.093919 0.168782 0.150969 0.102869 0.142442 0.159300 0.146593 0.154122 0.138537 0.162949 0.155002 0.158072 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 Br F F O O O C C 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 H H H H 35.0752 9.1531 9.1523 8.3790 8.2759 8.3324 5.6175 6.0837 6.0249 6.3388 6.3587 6.2585 6.2077 5.9186 6.1039 6.1462 5.8866 6.0082 6.1970 6.2098 5.6958 6.1191 6.2540 5.5681 5.6425 6.2182 6.2750 6.1766 6.1212 6.1793 0.8960 0.8898 0.8912 0.8949 0.8968 0.8856 0.8929 0.9106 0.8402 0.8541 0.9034 0.9061 0.8312 0.8490 0.8971 0.8576 0.8407 0.8534 0.8459 0.8615 0.8371 0.8450 0.8419 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0752 -0.1531 -0.1523 -0.3790 -0.2759 -0.3324 0.3825 -0.0837 -0.0249 -0.3388 -0.3587 -0.2585 -0.2077 0.0814 -0.1039 -0.1462 0.1134 -0.0082 -0.1970 -0.2098 0.3042 -0.1191 -0.2540 0.4319 0.3575 -0.2182 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27 50 28 29 28 51 29 52 -0.035095398 -3928.134328848014 -55.61187 53.21517 -2.39670 6.70346 -7.07624 -0.37277 46.87478 -46.37554 0.49925 2.47636 6.29441