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:2.1261,-3.4933,-1.8896;3.2415,-1.8085,-.1361;3.7311,-1.3593,-2.1806;-4.0118,.8504,-.3737;1.8026,-.7629,-1.478;.4967,3.1861,-.3035;-3.3879,-1.1298,.8602;-3.9005,.3135,.926;-1.99,-1.1123,.2526;-4.3505,-2.0018,.0491;-3.3785,-1.6625,2.2957;-.8577,-.9425,1.0483;-1.7983,-1.1766,-1.1285;-4.3169,2.2211,-.4004;.4164,-.8491,.5056;-.536,-1.0807,-1.6916;.561,-.9215,-.8662;-3.1488,3.1154,-.0633;-1.8383,2.713,-.3006;-3.3846,4.389,.4459;-.7953,3.5843,-.0301;-2.3313,5.2548,.7004;-1.0224,4.8565,.4687;2.7383,-1.7105,-1.3737;1.2084,2.5455,.6728;2.4733,2.095,.3073;.7346,2.3433,1.9634;3.2612,1.4367,1.2369;1.5385,1.681,2.8833;2.8,1.2253,2.5313;-4.8803,.3296,1.4242;-3.2136,.9096,1.5417;-3.9991,-3.0343,.014;-5.3336,-2.0041,.523;-4.4915,-1.667,-.9771;-2.9337,-2.6572,2.3427;-4.4005,-1.7394,2.669;-2.8335,-1.0175,2.9856;-.9467,-.8705,2.1235;-2.6371,-1.3027,-1.7977;-4.6521,2.4421,-1.4175;-5.1585,2.4543,.2644;1.2655,-.7023,1.1591;-.4117,-1.1202,-2.766;-1.6181,1.7288,-.698;-4.4015,4.7074,.6419;-2.5283,6.2434,1.0934;-.193,5.5216,.6723;2.8319,2.2594,-.7011;-.2469,2.685,2.2636;4.2428,1.0867,.9452;1.1642,1.5224,3.8863;3.4169,.7097,3.2547; 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 3618.5526920459 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 4.853e-06 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.768 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:2.1261,-3.4933,-1.8896;3.2415,-1.8085,-.1361;3.7311,-1.3593,-2.1806;-4.0118,.8504,-.3737;1.8026,-.7629,-1.478;.4967,3.1861,-.3035;-3.3879,-1.1298,.8602;-3.9005,.3135,.926;-1.99,-1.1123,.2526;-4.3505,-2.0018,.0491;-3.3785,-1.6625,2.2957;-.8577,-.9425,1.0483;-1.7983,-1.1766,-1.1285;-4.3169,2.2211,-.4004;.4164,-.8491,.5056;-.536,-1.0807,-1.6916;.561,-.9215,-.8662;-3.1488,3.1154,-.0633;-1.8383,2.713,-.3006;-3.3846,4.389,.4459;-.7953,3.5843,-.0301;-2.3313,5.2548,.7004;-1.0224,4.8565,.4687;2.7383,-1.7105,-1.3737;1.2084,2.5455,.6728;2.4733,2.095,.3073;.7346,2.3433,1.9634;3.2612,1.4367,1.2369;1.5385,1.681,2.8833;2.8,1.2254,2.5313;-4.8803,.3296,1.4242;-3.2136,.9096,1.5417;-3.9991,-3.0343,.014;-5.3336,-2.0041,.523;-4.4915,-1.667,-.9771;-2.9337,-2.6572,2.3427;-4.4005,-1.7394,2.669;-2.8335,-1.0175,2.9856;-.9467,-.8705,2.1235;-2.6371,-1.3027,-1.7977;-4.6521,2.4421,-1.4175;-5.1585,2.4543,.2644;1.2655,-.7023,1.1591;-.4117,-1.1202,-2.766;-1.6181,1.7288,-.698;-4.4015,4.7074,.6419;-2.5283,6.2434,1.0934;-.193,5.5216,.6723;2.8319,2.2594,-.7011;-.2469,2.685,2.2636;4.2428,1.0867,.9452;1.1642,1.5224,3.8863;3.4169,.7097,3.2547; 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:2.1261,-3.4933,-1.8896;3.2415,-1.8085,-.1361;3.7311,-1.3593,-2.1806;-4.0118,.8504,-.3737;1.8026,-.7629,-1.478;.4967,3.1861,-.3035;-3.3879,-1.1298,.8602;-3.9005,.3135,.926;-1.99,-1.1123,.2526;-4.3505,-2.0018,.0491;-3.3785,-1.6625,2.2957;-.8577,-.9425,1.0483;-1.7983,-1.1766,-1.1285;-4.3169,2.2211,-.4004;.4164,-.8491,.5056;-.536,-1.0807,-1.6916;.561,-.9215,-.8662;-3.1488,3.1154,-.0633;-1.8383,2.713,-.3006;-3.3846,4.389,.4459;-.7953,3.5843,-.0301;-2.3313,5.2548,.7004;-1.0224,4.8565,.4687;2.7383,-1.7105,-1.3737;1.2084,2.5455,.6728;2.4733,2.095,.3073;.7346,2.3433,1.9634;3.2612,1.4367,1.2369;1.5385,1.681,2.8833;2.8,1.2253,2.5313;-4.8803,.3296,1.4242;-3.2136,.9096,1.5417;-3.9991,-3.0343,.014;-5.3336,-2.0041,.523;-4.4915,-1.667,-.9771;-2.9337,-2.6572,2.3427;-4.4005,-1.7394,2.669;-2.8335,-1.0175,2.9856;-.9467,-.8705,2.1235;-2.6371,-1.3027,-1.7977;-4.6521,2.4421,-1.4175;-5.1585,2.4543,.2644;1.2655,-.7023,1.1591;-.4117,-1.1202,-2.766;-1.6181,1.7288,-.698;-4.4015,4.7074,.6419;-2.5283,6.2434,1.0934;-.193,5.5216,.6723;2.8319,2.2594,-.7011;-.2469,2.685,2.2636;4.2428,1.0867,.9452;1.1642,1.5224,3.8863;3.4169,.7097,3.2547; 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 3005 GEPOL Volume 3237.0716 GEPOL Surface-area 1683.9400 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.10083652 3618.55269205 -7546.65352857 -12634.97162060 5088.31809203 -0.02584671 -7846.88654360 3918.78570708 2.00237704 121.999986901591 121.999986901591 243.999973803181 -198.383148724225 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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155.8320 156.6023 156.7321 157.4652 157.5335 157.7084 157.9238 158.0586 158.2027 158.2931 159.3430 159.6017 159.8456 160.0310 160.2822 160.7976 161.3309 161.5651 162.0408 162.3240 163.2642 163.7186 164.2372 165.3176 165.6888 166.2453 167.6228 167.8947 169.6204 170.2101 171.1467 171.6403 172.6834 172.9255 173.5441 175.6641 176.4279 177.0496 178.3288 178.7319 182.1916 183.7528 184.2088 185.6648 186.8783 187.7675 188.3388 188.4296 188.6085 188.6380 189.3678 189.7288 190.0648 190.1094 191.3249 191.3952 191.6478 193.8775 194.6607 195.7449 195.9728 197.0038 197.9828 200.1291 200.3984 200.7714 202.1572 204.4299 204.6778 206.5729 207.2000 207.5888 208.0662 209.9822 228.3850 229.9036 231.6999 232.8540 239.9066 241.9856 245.0020 245.3731 247.1995 247.8226 621.1101 621.6971 624.0245 625.2077 628.8025 631.9839 632.6589 633.8168 634.2205 634.5717 635.4730 635.8748 636.0458 636.8986 637.2370 637.5042 638.9753 640.6177 642.3000 648.6779 651.0987 657.1793 657.5314 658.6417 1210.9771 1212.2617 1216.5350 1557.1887 1560.4480 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 -0.073466 -0.161076 -0.151964 -0.384542 -0.286315 -0.340956 0.411227 -0.114979 0.007975 -0.357195 -0.345655 -0.259547 -0.233863 0.052895 -0.130215 -0.117336 0.115568 -0.017945 -0.172778 -0.178295 0.197838 -0.153730 -0.166837 0.438510 0.366219 -0.270690 -0.226644 -0.125506 -0.171220 -0.188809 0.111966 0.118245 0.112574 0.103071 0.095562 0.116703 0.105747 0.100124 0.149365 0.142723 0.109742 0.102783 0.163787 0.152015 0.136414 0.144948 0.161113 0.151430 0.143288 0.147232 0.154079 0.159717 0.156707 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 35.0735 9.1611 9.1520 8.3845 8.2863 8.3410 5.5888 6.1150 5.9920 6.3572 6.3457 6.2595 6.2339 5.9471 6.1302 6.1173 5.8844 6.0179 6.1728 6.1783 5.8022 6.1537 6.1668 5.5615 5.6338 6.2707 6.2266 6.1255 6.1712 6.1888 0.8880 0.8818 0.8874 0.8969 0.9044 0.8833 0.8943 0.8999 0.8506 0.8573 0.8903 0.8972 0.8362 0.8480 0.8636 0.8551 0.8389 0.8486 0.8567 0.8528 0.8459 0.8403 0.8433 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 -0.0735 -0.1611 -0.1520 -0.3845 -0.2863 -0.3410 0.4112 -0.1150 0.0080 -0.3572 -0.3457 -0.2595 -0.2339 0.0529 -0.1302 -0.1173 0.1156 -0.0179 -0.1728 -0.1783 0.1978 -0.1537 -0.1668 0.4385 0.3662 -0.2707 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29 28 51 29 52 -0.034585272 -3928.135421793791 -65.08001 62.89893 -2.18109 50.17637 -49.67559 0.50078 39.53420 -37.95084 1.58336 2.74134 6.96793