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:1.5252,-1.0279,-2.6051;3.2282,-3.0251,-2.0148;2.9926,-1.5888,-.4371;-3.9332,.2404,-.3396;1.4577,-3.1567,-.8234;.854,3.6888,.4282;-3.5841,-1.5663,1.3096;-3.7907,-.0674,1.0312;-2.2409,-2.014,.7491;-4.7551,-2.3528,.7234;-3.5976,-1.7519,2.8322;-1.0579,-1.4753,1.2612;-2.1291,-2.932,-.2906;-2.7783,.6969,-1.0066;.1862,-1.8229,.7626;-.893,-3.2877,-.8133;.252,-2.7254,-.2869;-2.2861,2.028,-.498;-.9345,2.2109,-.2373;-3.1724,3.0854,-.3029;-.4729,3.4446,.2091;-2.701,4.3108,.1392;-1.3509,4.4992,.4033;2.3305,-2.3017,-1.3592;1.6494,2.7198,.9755;1.2436,1.9625,2.0685;2.9167,2.5586,.4339;2.1194,1.0321,2.6096;3.7854,1.6313,.9916;3.3902,.8601,2.0758;-4.7182,.244,1.5228;-2.9838,.5154,1.4918;-4.6752,-3.4178,.9491;-5.6912,-1.9987,1.1594;-4.8417,-2.2472,-.3581;-3.4255,-2.796,3.0984;-4.5657,-1.4606,3.2445;-2.8372,-1.1529,3.3351;-1.092,-.7543,2.0685;-3.0096,-3.3841,-.7253;-1.9623,-.0325,-.9721;-3.0661,.7914,-2.0572;1.0749,-1.3926,1.2037;-.8267,-3.9971,-1.6285;-.2455,1.3871,-.3863;-4.2292,2.9543,-.5;-3.3897,5.1327,.2876;-.9821,5.455,.7537;.26,2.0974,2.5014;3.2205,3.1585,-.4149;1.8041,.4433,3.4617;4.7747,1.5102,.5694;4.0683,.1351,2.5064; 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 3644.6989044510 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 4.754e-06 Time for diagonalization 0.808 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.721 sec Total time needed 1.549 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:1.5252,-1.0279,-2.6051;3.2282,-3.0251,-2.0148;2.9926,-1.5888,-.4371;-3.9332,.2404,-.3396;1.4577,-3.1567,-.8234;.854,3.6888,.4282;-3.5841,-1.5663,1.3096;-3.7907,-.0674,1.0312;-2.2409,-2.014,.7491;-4.7551,-2.3528,.7234;-3.5976,-1.7519,2.8322;-1.0579,-1.4753,1.2612;-2.1291,-2.932,-.2906;-2.7783,.6969,-1.0066;.1862,-1.8229,.7626;-.893,-3.2877,-.8133;.2521,-2.7254,-.2869;-2.2861,2.028,-.498;-.9345,2.2109,-.2373;-3.1724,3.0854,-.3029;-.4729,3.4446,.2091;-2.701,4.3108,.1392;-1.3509,4.4992,.4033;2.3305,-2.3017,-1.3592;1.6494,2.7198,.9755;1.2436,1.9625,2.0685;2.9167,2.5586,.4339;2.1194,1.0321,2.6096;3.7854,1.6313,.9916;3.3902,.8601,2.0758;-4.7182,.244,1.5228;-2.9838,.5154,1.4918;-4.6752,-3.4178,.9491;-5.6912,-1.9987,1.1594;-4.8417,-2.2472,-.3581;-3.4255,-2.796,3.0984;-4.5657,-1.4606,3.2445;-2.8372,-1.1529,3.3351;-1.092,-.7543,2.0685;-3.0096,-3.3841,-.7253;-1.9623,-.0325,-.9721;-3.0661,.7914,-2.0572;1.0749,-1.3926,1.2037;-.8267,-3.9971,-1.6285;-.2455,1.3871,-.3863;-4.2292,2.9543,-.5;-3.3897,5.1327,.2876;-.9821,5.455,.7537;.26,2.0974,2.5014;3.2205,3.1585,-.4149;1.8041,.4433,3.4617;4.7747,1.5102,.5694;4.0683,.1351,2.5064; 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:1.5252,-1.0279,-2.6051;3.2282,-3.0251,-2.0148;2.9926,-1.5888,-.4371;-3.9332,.2404,-.3396;1.4577,-3.1567,-.8234;.854,3.6888,.4282;-3.5841,-1.5663,1.3096;-3.7907,-.0674,1.0312;-2.2409,-2.014,.7491;-4.7551,-2.3528,.7234;-3.5976,-1.7519,2.8322;-1.0579,-1.4753,1.2612;-2.1291,-2.932,-.2906;-2.7783,.6969,-1.0066;.1862,-1.8229,.7626;-.893,-3.2877,-.8133;.252,-2.7254,-.2869;-2.2861,2.028,-.498;-.9345,2.2109,-.2373;-3.1724,3.0854,-.3029;-.4729,3.4446,.2091;-2.701,4.3108,.1392;-1.3509,4.4992,.4033;2.3305,-2.3017,-1.3592;1.6494,2.7198,.9755;1.2436,1.9625,2.0685;2.9167,2.5586,.4339;2.1194,1.0321,2.6096;3.7854,1.6313,.9916;3.3902,.8601,2.0758;-4.7182,.244,1.5228;-2.9838,.5154,1.4918;-4.6752,-3.4178,.9491;-5.6912,-1.9987,1.1594;-4.8417,-2.2472,-.3581;-3.4255,-2.796,3.0984;-4.5657,-1.4606,3.2445;-2.8372,-1.1529,3.3351;-1.092,-.7543,2.0685;-3.0096,-3.3841,-.7253;-1.9623,-.0325,-.9721;-3.0661,.7914,-2.0572;1.0749,-1.3926,1.2037;-.8267,-3.9971,-1.6285;-.2455,1.3871,-.3863;-4.2292,2.9543,-.5;-3.3897,5.1327,.2876;-.9821,5.455,.7537;.26,2.0974,2.5014;3.2205,3.1585,-.4149;1.8041,.4433,3.4617;4.7747,1.5102,.5694;4.0683,.1351,2.5064; 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 3018 GEPOL Volume 3251.6714 GEPOL Surface-area 1679.6229 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -3928.11289428 3644.69890445 -7572.81179873 -12685.73868614 5112.92688741 -0.02188348 -7846.89589284 3918.78299855 2.00238081 122.000167494796 122.000167494796 244.000334989592 -198.381095011366 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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155.8782 156.3827 156.4634 156.6575 157.1309 157.2287 157.6166 158.1599 158.4609 159.0290 159.4063 159.7542 159.8961 160.0663 160.5723 160.8288 160.9015 161.3448 162.3068 162.5144 162.5603 163.6016 164.2365 164.3279 165.7108 166.4914 166.9097 168.2289 168.7784 169.8785 170.3394 172.1081 172.7636 173.0959 173.4259 174.5604 176.6083 176.9690 177.6991 179.7044 180.7557 183.2225 185.1834 185.4592 186.9410 187.3220 188.3506 188.3806 188.5241 188.5992 188.6542 189.5317 189.7620 190.0530 190.5031 191.3557 192.1894 193.1751 194.6425 195.7981 195.8215 197.0770 197.7553 200.1783 200.8480 201.9262 202.0346 202.6397 204.5312 206.3153 206.4080 207.5538 208.0172 210.2224 228.1768 229.9162 231.7553 232.5936 239.7921 241.8279 244.7821 245.5699 247.5421 249.8171 619.5668 620.8361 622.6481 624.4518 628.4285 631.1540 632.1175 633.6774 634.2566 634.4606 634.9954 635.4570 635.7741 636.2089 637.2237 637.6841 638.6861 642.2576 642.4111 648.1481 651.2100 657.2529 657.5872 658.2617 1209.6630 1210.2086 1215.0228 1556.8758 1559.3468 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 -0.077683 -0.148849 -0.154535 -0.386173 -0.266268 -0.332201 0.390815 -0.088228 -0.074354 -0.372220 -0.342325 -0.235737 -0.165728 0.153878 -0.139927 -0.119967 0.120880 0.012386 -0.179688 -0.259366 0.262661 -0.112717 -0.248277 0.428497 0.302023 -0.197470 -0.249044 -0.159365 -0.119135 -0.187598 0.115773 0.110343 0.110695 0.103859 0.094784 0.108851 0.103941 0.102034 0.140503 0.142887 0.061769 0.111648 0.165899 0.147794 0.111225 0.136238 0.156057 0.144741 0.156514 0.144921 0.160600 0.157221 0.157423 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 35.0777 9.1488 9.1545 8.3862 8.2663 8.3322 5.6092 6.0882 6.0744 6.3722 6.3423 6.2357 6.1657 5.8461 6.1399 6.1200 5.8791 5.9876 6.1797 6.2594 5.7373 6.1127 6.2483 5.5715 5.6980 6.1975 6.2490 6.1594 6.1191 6.1876 0.8842 0.8897 0.8893 0.8961 0.9052 0.8911 0.8961 0.8980 0.8595 0.8571 0.9382 0.8884 0.8341 0.8522 0.8888 0.8638 0.8439 0.8553 0.8435 0.8551 0.8394 0.8428 0.8426 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 -0.0777 -0.1488 -0.1545 -0.3862 -0.2663 -0.3322 0.3908 -0.0882 -0.0744 -0.3722 -0.3423 -0.2357 -0.1657 0.1539 -0.1399 -0.1200 0.1209 0.0124 -0.1797 -0.2594 0.2627 -0.1127 -0.2483 0.4285 0.3020 -0.1975 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29 27 50 28 29 28 51 29 52 -0.033488209 -3928.146382492740 -54.14085 53.18581 -0.95504 16.07260 -16.39082 -0.31822 48.00561 -46.91420 1.09141 1.48477 3.77400