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:1.772,-1.374,2.1507;3.1471,-1.6517,-.1372;3.2895,-3.3598,1.1508;-3.9939,.2563,.5075;1.4908,-3.129,.0162;1.0274,3.2613,.5605;-3.5286,-.9585,-1.6063;-3.7676,.3776,-.8795;-2.1906,-1.5542,-1.1867;-3.5082,-.6509,-3.1095;-4.701,-1.8978,-1.3309;-2.0857,-2.7446,-.4726;-1.0034,-.8858,-1.4932;-2.8697,.3777,1.3538;-.8547,-3.2379,-.0624;.2375,-1.3657,-1.1073;.2964,-2.5433,-.3791;-2.2276,1.7388,1.2857;-.8894,1.8598,.9397;-2.9707,2.8867,1.5573;-.2989,3.1167,.8667;-2.3697,4.1329,1.4965;-1.031,4.2586,1.1443;2.4417,-2.4583,.6667;1.5464,2.5758,-.5038;2.8362,2.0808,-.3714;.8463,2.4178,-1.6946;3.4321,1.4298,-1.4417;1.4515,1.7555,-2.7532;2.7429,1.2589,-2.6345;-2.9461,1.0723,-1.0944;-4.6728,.8287,-1.2987;-2.7523,.0886,-3.3776;-3.3081,-1.5533,-3.6892;-4.4744,-.2575,-3.4318;-4.8187,-2.1378,-.2742;-4.5971,-2.8375,-1.8765;-5.6313,-1.4318,-1.6615;-2.9687,-3.3093,-.208;-1.0295,.0436,-2.0478;-3.2482,.1992,2.3634;-2.1174,-.393,1.1589;-.7958,-4.1603,.5013;1.1262,-.817,-1.3897;-.3096,.9697,.7228;-4.0171,2.8055,1.8255;-2.9458,5.0225,1.7165;-.5621,5.2328,1.0862;3.3689,2.2081,.5627;-.1566,2.8112,-1.8055;4.4398,1.0491,-1.3365;.9065,1.6339,-3.6807;3.208,.7453,-3.4656; 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 3696.5838037476 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 4.228e-06 Time for diagonalization 0.800 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.697 sec Total time needed 1.518 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:1.772,-1.374,2.1507;3.1471,-1.6517,-.1372;3.2895,-3.3598,1.1508;-3.9939,.2563,.5075;1.4908,-3.129,.0162;1.0274,3.2613,.5605;-3.5286,-.9585,-1.6063;-3.7676,.3776,-.8795;-2.1906,-1.5542,-1.1867;-3.5082,-.6509,-3.1095;-4.701,-1.8978,-1.3309;-2.0857,-2.7446,-.4726;-1.0034,-.8858,-1.4932;-2.8697,.3777,1.3538;-.8547,-3.2379,-.0624;.2375,-1.3657,-1.1073;.2964,-2.5433,-.3791;-2.2276,1.7388,1.2857;-.8894,1.8598,.9397;-2.9707,2.8867,1.5573;-.2989,3.1167,.8667;-2.3697,4.1329,1.4965;-1.031,4.2586,1.1443;2.4417,-2.4583,.6667;1.5464,2.5758,-.5038;2.8362,2.0808,-.3714;.8463,2.4178,-1.6946;3.4321,1.4298,-1.4417;1.4515,1.7555,-2.7532;2.7429,1.2589,-2.6345;-2.9461,1.0723,-1.0944;-4.6728,.8287,-1.2987;-2.7523,.0886,-3.3776;-3.3081,-1.5533,-3.6892;-4.4744,-.2575,-3.4318;-4.8187,-2.1378,-.2742;-4.5971,-2.8375,-1.8765;-5.6313,-1.4318,-1.6615;-2.9687,-3.3093,-.208;-1.0295,.0436,-2.0478;-3.2482,.1992,2.3634;-2.1174,-.393,1.1589;-.7958,-4.1603,.5013;1.1262,-.817,-1.3897;-.3096,.9697,.7228;-4.0171,2.8055,1.8255;-2.9458,5.0225,1.7165;-.5621,5.2328,1.0862;3.3689,2.2081,.5627;-.1566,2.8112,-1.8055;4.4398,1.0491,-1.3365;.9065,1.6339,-3.6807;3.208,.7453,-3.4656; 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:1.772,-1.374,2.1507;3.1471,-1.6517,-.1372;3.2895,-3.3598,1.1508;-3.9939,.2563,.5075;1.4908,-3.129,.0162;1.0274,3.2613,.5605;-3.5286,-.9585,-1.6063;-3.7676,.3776,-.8795;-2.1906,-1.5542,-1.1867;-3.5082,-.6509,-3.1095;-4.701,-1.8978,-1.3309;-2.0857,-2.7446,-.4726;-1.0034,-.8858,-1.4932;-2.8697,.3777,1.3538;-.8547,-3.2379,-.0624;.2375,-1.3657,-1.1073;.2964,-2.5433,-.3791;-2.2276,1.7388,1.2857;-.8894,1.8598,.9397;-2.9707,2.8867,1.5573;-.2989,3.1167,.8667;-2.3697,4.1329,1.4965;-1.031,4.2586,1.1443;2.4417,-2.4583,.6667;1.5464,2.5758,-.5038;2.8362,2.0808,-.3714;.8463,2.4178,-1.6946;3.4321,1.4298,-1.4417;1.4515,1.7555,-2.7532;2.7429,1.2589,-2.6345;-2.9461,1.0723,-1.0944;-4.6728,.8287,-1.2987;-2.7523,.0886,-3.3776;-3.3081,-1.5533,-3.6892;-4.4744,-.2575,-3.4318;-4.8187,-2.1378,-.2742;-4.5971,-2.8375,-1.8765;-5.6313,-1.4318,-1.6615;-2.9687,-3.3093,-.208;-1.0295,.0436,-2.0478;-3.2482,.1992,2.3634;-2.1174,-.393,1.1589;-.7958,-4.1603,.5013;1.1262,-.817,-1.3897;-.3096,.9697,.7228;-4.0171,2.8055,1.8255;-2.9458,5.0225,1.7165;-.5621,5.2328,1.0862;3.3689,2.2081,.5627;-.1566,2.8112,-1.8055;4.4398,1.0491,-1.3365;.9065,1.6339,-3.6807;3.208,.7453,-3.4656; 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 3002 GEPOL Volume 3235.7178 GEPOL Surface-area 1618.6805 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -3928.11175302 3696.58380375 -7624.69555677 -12789.36252025 5164.66696348 -0.02080997 -7846.88718155 3918.77542852 2.00238246 121.999870377446 121.999870377446 243.999740754892 -198.382697048792 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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156.0693 156.1764 156.4357 156.7305 157.2242 157.4311 157.6511 158.3258 158.5651 159.0284 159.5516 159.7471 159.9510 160.2853 160.6918 160.9114 161.0616 161.4604 162.2756 162.6370 162.7549 163.8730 164.2917 164.7229 165.6033 165.8662 166.8708 167.8457 168.3274 170.2155 170.6613 171.7145 172.9913 173.3393 173.8757 174.7274 176.5611 176.8664 177.7395 179.7152 180.7322 183.3524 185.1431 185.5677 187.0599 187.3795 188.3385 188.3767 188.4108 188.6059 188.6636 189.5303 189.7582 190.0913 190.3012 191.3295 192.2800 192.7879 194.6735 195.9198 196.1578 196.8616 197.6916 200.1613 201.2437 201.9573 202.4198 202.6317 204.5812 206.1625 206.2937 207.4333 208.0272 210.6035 228.1949 229.9498 231.9110 232.6153 239.7540 241.8312 244.7049 245.5456 247.5916 249.4671 621.3612 622.4568 623.1144 624.3343 628.3307 631.3283 632.3103 633.7060 634.3548 634.6424 635.3381 635.6153 635.7783 636.3773 637.1065 637.9233 638.9129 641.8436 642.6940 648.2756 651.2206 657.4382 657.6490 658.3924 1209.8862 1210.4158 1215.1123 1557.1769 1560.1347 -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 -0.076601 -0.153415 -0.150241 -0.383009 -0.262959 -0.334299 0.375937 -0.077129 -0.058664 -0.343351 -0.374530 -0.177385 -0.243090 0.127042 -0.120731 -0.122494 0.126030 -0.011492 -0.140278 -0.238461 0.240428 -0.127316 -0.223530 0.428360 0.295521 -0.232765 -0.197841 -0.141858 -0.161104 -0.155771 0.104333 0.115430 0.102090 0.108371 0.103700 0.095335 0.110772 0.104001 0.142552 0.145349 0.114805 0.074030 0.147160 0.146576 0.097797 0.138396 0.156327 0.145645 0.139404 0.156705 0.155856 0.156306 0.154061 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 35.0766 9.1534 9.1502 8.3830 8.2630 8.3343 5.6241 6.0771 6.0587 6.3434 6.3745 6.1774 6.2431 5.8730 6.1207 6.1225 5.8740 6.0115 6.1403 6.2385 5.7596 6.1273 6.2235 5.5716 5.7045 6.2328 6.1978 6.1419 6.1611 6.1558 0.8957 0.8846 0.8979 0.8916 0.8963 0.9047 0.8892 0.8960 0.8574 0.8547 0.8852 0.9260 0.8528 0.8534 0.9022 0.8616 0.8437 0.8544 0.8606 0.8433 0.8441 0.8437 0.8459 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 -0.0766 -0.1534 -0.1502 -0.3830 -0.2630 -0.3343 0.3759 -0.0771 -0.0587 -0.3434 -0.3745 -0.1774 -0.2431 0.1270 -0.1207 -0.1225 0.1260 -0.0115 -0.1403 -0.2385 0.2404 -0.1273 -0.2235 0.4284 0.2955 -0.2328 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26 49 27 29 27 50 28 29 28 51 29 52 -0.035731079 -3928.147484102413 -57.93093 56.84727 -1.08366 25.77131 -25.64622 0.12510 -41.34203 40.25370 -1.08833 1.54092 3.91671