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:2.2441,-3.4075,-.7395;3.676,-1.5108,.5222;2.796,-.8444,-1.3168;-4.0707,.8472,-.0035;1.589,-1.0375,.5438;.5719,2.0037,1.5772;-4.0121,-1.509,-.4129;-4.6318,-.3728,.4107;-2.4999,-1.4426,-.2237;-4.4251,-1.3682,-1.8793;-4.5788,-2.832,.1109;-1.9241,-1.8219,.9904;-1.649,-.9282,-1.1984;-4.2235,1.9404,.8698;-.5634,-1.704,1.2183;-.2831,-.7872,-.987;.2484,-1.1862,.2249;-2.9319,2.7114,.928;-1.7425,2.0294,1.1768;-2.8999,4.0871,.746;-.5484,2.7228,1.2584;-1.6948,4.7754,.8329;-.5118,4.1036,1.0912;2.5642,-1.5529,-.2035;1.7297,2.1682,.8737;2.9092,1.9036,1.5583;1.7568,2.5142,-.472;4.1212,1.9825,.8908;2.9804,2.6023,-1.1229;4.1653,2.3388,-.4507;-5.7236,-.3773,.2782;-4.4376,-.5459,1.4783;-3.9769,-2.1506,-2.4948;-5.5088,-1.4667,-1.9654;-4.1552,-.4065,-2.3146;-5.6586,-2.8703,-.046;-4.4057,-2.9763,1.1776;-4.1398,-3.6807,-.4159;-2.5375,-2.2139,1.7913;-2.0402,-.6078,-2.1537;-5.0406,2.5929,.5388;-4.4837,1.6005,1.8805;-.1378,-2.0062,2.1668;.3304,-.355,-1.7656;-1.7407,.9559,1.3239;-3.8154,4.6268,.5357;-1.676,5.849,.6967;.4214,4.648,1.1637;2.8725,1.6262,2.6044;.842,2.7078,-1.0178;5.0367,1.7683,1.4274;3.0005,2.8725,-2.1709;5.1135,2.4063,-.9676; 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 3640.0290176573 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 4.984e-06 Time for diagonalization 0.789 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.787 sec Total time needed 1.597 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:2.2441,-3.4075,-.7395;3.676,-1.5108,.5222;2.796,-.8444,-1.3168;-4.0707,.8472,-.0035;1.589,-1.0375,.5438;.5719,2.0037,1.5772;-4.0121,-1.509,-.4129;-4.6318,-.3728,.4107;-2.4999,-1.4426,-.2237;-4.4251,-1.3682,-1.8793;-4.5788,-2.832,.1109;-1.9241,-1.8219,.9904;-1.649,-.9282,-1.1984;-4.2235,1.9404,.8698;-.5634,-1.704,1.2183;-.2831,-.7872,-.987;.2484,-1.1862,.2249;-2.9319,2.7114,.928;-1.7425,2.0294,1.1768;-2.8999,4.0871,.746;-.5484,2.7228,1.2584;-1.6948,4.7754,.8329;-.5118,4.1036,1.0912;2.5642,-1.5529,-.2035;1.7297,2.1682,.8737;2.9092,1.9036,1.5583;1.7568,2.5142,-.472;4.1212,1.9825,.8908;2.9804,2.6023,-1.1229;4.1653,2.3388,-.4507;-5.7236,-.3773,.2782;-4.4376,-.5459,1.4783;-3.9769,-2.1506,-2.4948;-5.5088,-1.4667,-1.9654;-4.1552,-.4065,-2.3146;-5.6586,-2.8703,-.046;-4.4057,-2.9763,1.1776;-4.1398,-3.6807,-.4159;-2.5375,-2.2139,1.7913;-2.0402,-.6078,-2.1537;-5.0406,2.5929,.5388;-4.4837,1.6005,1.8805;-.1378,-2.0062,2.1668;.3304,-.355,-1.7656;-1.7407,.9559,1.3239;-3.8154,4.6268,.5357;-1.676,5.849,.6967;.4214,4.648,1.1637;2.8725,1.6262,2.6044;.842,2.7078,-1.0178;5.0367,1.7683,1.4274;3.0005,2.8725,-2.1709;5.1135,2.4063,-.9676; 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" 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:2.2441,-3.4075,-.7395;3.676,-1.5108,.5222;2.796,-.8444,-1.3168;-4.0707,.8472,-.0035;1.589,-1.0375,.5438;.5719,2.0037,1.5772;-4.0121,-1.509,-.4129;-4.6318,-.3728,.4107;-2.4999,-1.4426,-.2237;-4.4251,-1.3682,-1.8793;-4.5788,-2.832,.1109;-1.9241,-1.8219,.9904;-1.649,-.9282,-1.1984;-4.2235,1.9404,.8698;-.5634,-1.704,1.2183;-.2831,-.7872,-.987;.2484,-1.1862,.2249;-2.9319,2.7114,.928;-1.7425,2.0294,1.1768;-2.8999,4.0871,.746;-.5484,2.7228,1.2584;-1.6948,4.7754,.8329;-.5118,4.1036,1.0912;2.5642,-1.5529,-.2035;1.7297,2.1682,.8737;2.9092,1.9036,1.5583;1.7568,2.5142,-.472;4.1212,1.9825,.8908;2.9804,2.6023,-1.1229;4.1653,2.3388,-.4507;-5.7236,-.3773,.2782;-4.4376,-.5459,1.4783;-3.9769,-2.1506,-2.4948;-5.5088,-1.4667,-1.9654;-4.1552,-.4065,-2.3146;-5.6586,-2.8703,-.046;-4.4057,-2.9763,1.1776;-4.1398,-3.6807,-.4159;-2.5375,-2.2139,1.7913;-2.0402,-.6078,-2.1537;-5.0406,2.5929,.5388;-4.4837,1.6005,1.8805;-.1378,-2.0062,2.1668;.3304,-.355,-1.7656;-1.7407,.9559,1.3239;-3.8154,4.6268,.5357;-1.676,5.849,.6967;.4214,4.648,1.1637;2.8725,1.6262,2.6044;.842,2.7078,-1.0178;5.0367,1.7683,1.4274;3.0005,2.8725,-2.1709;5.1135,2.4063,-.9676; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 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 3030 GEPOL Volume 3259.0367 GEPOL Surface-area 1694.8729 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -3928.11296959 3640.02901766 -7568.14198724 -12678.56969449 5110.42770724 -0.02459773 -7846.90037054 3918.78740095 2.00237971 121.999854473448 121.999854473448 243.999708946896 -198.381581799660 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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155.6023 156.3901 156.6083 156.7964 156.9675 157.2105 157.4955 157.7194 157.8562 158.3223 158.4228 159.0518 159.5229 159.7814 160.0147 160.2248 160.3984 160.9680 161.5090 161.8920 162.8385 163.2642 164.5445 164.8348 164.9330 165.6240 166.2042 167.2957 168.9436 169.8811 170.8542 171.7733 172.1710 172.2368 173.0502 173.8029 174.9207 175.1472 176.8682 177.2556 178.2296 181.3506 183.8953 185.4185 185.8230 187.3889 187.7051 188.2710 188.4478 188.4974 188.6883 188.7551 189.7467 190.1373 190.4632 191.2205 191.4720 192.2806 193.5248 194.7660 195.9511 196.0153 197.2713 198.0633 200.3003 201.3043 202.5881 202.8853 204.2870 204.6830 206.4073 206.5857 207.8672 208.2682 210.0361 228.4676 230.1440 232.0720 232.8123 240.0232 242.1249 245.0552 245.7396 247.6052 248.1129 619.4652 621.2093 623.5528 625.1730 628.7857 631.8541 632.4110 633.8723 634.1223 634.5713 635.0509 635.5347 636.3635 636.5793 637.3922 637.5268 638.8468 640.6691 642.5510 648.1904 651.0766 657.2533 657.5348 658.4339 1212.3480 1212.7466 1216.4254 1558.3939 1562.7244 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 -0.072033 -0.154612 -0.163643 -0.364341 -0.268798 -0.326622 0.376066 -0.093231 -0.033617 -0.357432 -0.334271 -0.171894 -0.216218 0.058400 -0.155743 -0.109709 0.110304 -0.024978 -0.209639 -0.167144 0.219462 -0.145565 -0.178406 0.443581 0.326277 -0.276577 -0.196715 -0.123997 -0.163111 -0.175967 0.104248 0.104291 0.115396 0.102183 0.094199 0.103600 0.100738 0.109039 0.138763 0.140077 0.090436 0.095083 0.146502 0.146782 0.149327 0.140124 0.156957 0.153778 0.140110 0.152002 0.154771 0.156253 0.155512 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 35.0720 9.1546 9.1636 8.3643 8.2688 8.3266 5.6239 6.0932 6.0336 6.3574 6.3343 6.1719 6.2162 5.9416 6.1557 6.1097 5.8897 6.0250 6.2096 6.1671 5.7805 6.1456 6.1784 5.5564 5.6737 6.2766 6.1967 6.1240 6.1631 6.1760 0.8958 0.8957 0.8846 0.8978 0.9058 0.8964 0.8993 0.8910 0.8612 0.8599 0.9096 0.9049 0.8535 0.8532 0.8507 0.8599 0.8430 0.8462 0.8599 0.8480 0.8452 0.8437 0.8445 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 -0.0720 -0.1546 -0.1636 -0.3643 -0.2688 -0.3266 0.3761 -0.0932 -0.0336 -0.3574 -0.3343 -0.1719 -0.2162 0.0584 -0.1557 -0.1097 0.1103 -0.0250 -0.2096 -0.1671 0.2195 -0.1456 -0.1784 0.4436 0.3263 -0.2766 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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 1.0690 1.1349 1.0919 0.9697 0.9672 0.7980 1.1754 0.9715 0.9006 0.9300 0.8764 0.9031 0.9304 0.9831 0.9916 1.3316 1.3368 1.0027 0.9922 0.9874 0.9875 0.9848 0.9936 1.4901 0.9939 1.4790 0.9890 0.9438 0.9737 0.9979 1.3955 0.9906 1.3715 0.9719 1.3821 1.3914 1.4206 0.9649 1.4310 0.9827 1.3563 1.4312 0.9801 0.9755 1.3474 1.3078 1.4258 1.0034 1.4152 0.9835 1.3830 0.9899 1.4190 0.9826 0.9873 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.033887633 -3928.146857220387 -66.25652 64.27366 -1.98286 45.78790 -45.56971 0.21819 8.47959 -8.30912 0.17047 2.00210 5.08893