Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 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 Br Br Cl Cl O O N N N N N 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 1 1 2 2 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 584.9710000000002 AuxInfo=1/0/N:16,32,30,13,14,31,20,23,26,15,12,22,18,21,29,25,28,19,27,17,24,1,2,3,4,11,7,8,10,9,5,6/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,29.2,31.1,32.1/rA:49nBrBrClClO1O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s12;s12s13;s7s12;s15;s5s7;s17;s8s18;s18;s1s19;s3s20;s21s22;s6s8;s9s24;s25;s9s11;s2s10s26;s4s27;s29;s11;s30s31;s12;s13;s13;s14;s14;s15;s16;s16;s16;s7;s20;s8;s23;s26;s30;s31;s32;/rC:-2.5778,2.6574,-1.8426;3.069,3.6101,3.0696;-5.9629,-1.6357,-2.2949;2.6425,.9935,-2.3131;-1.6218,-1.4738,1.9444;.3519,-.776,-.6114;-1.5159,-3.1645,.4326;-1.1309,.7758,.1018;2.4658,.6239,.6633;3.2441,1.4064,1.3991;3.5355,-1.4327,.6665;.6956,-4.0896,.7573;1.5898,-5.2886,.78;1.1151,-4.733,-.5282;-.7469,-4.1168,1.2237;-1.427,-5.4764,1.1693;-1.8552,-1.9372,.8375;-2.6239,-1.1383,-.1798;-2.2651,.181,-.4703;-3.7515,-1.7015,-.7587;-3.06,.9048,-1.3584;-4.5393,-.9429,-1.6079;-4.2073,.3627,-1.9171;.1056,.2389,.0128;1.1583,.9843,.7296;1.0988,2.074,1.5675;3.083,-.4345,-.055;2.4297,2.2793,1.9428;3.2355,-.3578,-1.4335;3.8766,-1.3988,-2.0809;4.159,-2.4284,.051;4.3467,-2.4569,-1.3211;1.184,-3.1466,.9815;2.6253,-5.1374,1.0592;1.1846,-6.2406,1.0987;.385,-5.3106,-1.0832;1.822,-4.2018,-1.1537;-.7761,-3.7656,2.2557;-1.4485,-5.8927,.1601;-2.4579,-5.3903,1.5131;-.9255,-6.1917,1.8198;-1.6424,-3.394,-.5432;-4.0332,-2.7187,-.521;-1.2628,1.621,.6385;-4.8263,.9395,-2.591;.2352,2.6369,1.882;4.0118,-1.3813,-3.1538;4.5241,-3.2327,.6774;4.8551,-3.2883,-1.7888; 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 1777 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 298 Dim 1286 ENuc 4824.2772043919 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 4.915e-06 Time for diagonalization 0.350 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.337 sec Total time needed 0.695 sec 35 35 17 17 8 8 7 7 7 7 7 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 1 584.9710000000002 AuxInfo=1/0/N:16,32,30,13,14,31,20,23,26,15,12,22,18,21,29,25,28,19,27,17,24,1,2,3,4,11,7,8,10,9,5,6/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,29.2,31.1,32.1/rA:49nBrBrClClO1O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s12;s12s13;s7s12;s15;s5s7;s17;s8s18;s18;s1s19;s3s20;s21s22;s6s8;s9s24;s25;s9s11;s2s10s26;s4s27;s29;s11;s30s31;s12;s13;s13;s14;s14;s15;s16;s16;s16;s7;s20;s8;s23;s26;s30;s31;s32;/rC:-2.5778,2.6574,-1.8426;3.069,3.6101,3.0696;-5.9629,-1.6357,-2.2949;2.6425,.9935,-2.3131;-1.6218,-1.4738,1.9444;.3519,-.776,-.6114;-1.5159,-3.1645,.4326;-1.1309,.7758,.1019;2.4658,.6239,.6633;3.2441,1.4064,1.3991;3.5355,-1.4327,.6665;.6956,-4.0896,.7573;1.5898,-5.2886,.78;1.1151,-4.733,-.5282;-.7469,-4.1168,1.2237;-1.427,-5.4764,1.1693;-1.8552,-1.9372,.8375;-2.6239,-1.1383,-.1798;-2.2651,.181,-.4703;-3.7515,-1.7015,-.7587;-3.06,.9048,-1.3584;-4.5393,-.9429,-1.6079;-4.2073,.3627,-1.9171;.1056,.2389,.0128;1.1583,.9843,.7296;1.0988,2.074,1.5675;3.083,-.4345,-.055;2.4297,2.2793,1.9428;3.2355,-.3578,-1.4335;3.8766,-1.3988,-2.0809;4.159,-2.4284,.051;4.3467,-2.4569,-1.3211;1.184,-3.1466,.9815;2.6253,-5.1374,1.0592;1.1846,-6.2406,1.0987;.385,-5.3106,-1.0832;1.822,-4.2018,-1.1537;-.7761,-3.7656,2.2557;-1.4485,-5.8927,.1601;-2.4579,-5.3903,1.5131;-.9255,-6.1917,1.8198;-1.6424,-3.394,-.5432;-4.0332,-2.7187,-.521;-1.2628,1.621,.6385;-4.8263,.9395,-2.591;.2352,2.6369,1.882;4.0118,-1.3813,-3.1538;4.5241,-3.2327,.6774;4.8551,-3.2883,-1.7888; 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" 584.9710000000002 AuxInfo=1/0/N:16,32,30,13,14,31,20,23,26,15,12,22,18,21,29,25,28,19,27,17,24,1,2,3,4,11,7,8,10,9,5,6/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,29.2,31.1,32.1/rA:49nBrBrClClO1O1NNNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s12;s12s13;s7s12;s15;s5s7;s17;s8s18;s18;s1s19;s3s20;s21s22;s6s8;s9s24;s25;s9s11;s2s10s26;s4s27;s29;s11;s30s31;s12;s13;s13;s14;s14;s15;s16;s16;s16;s7;s20;s8;s23;s26;s30;s31;s32;/rC:-2.5778,2.6574,-1.8426;3.069,3.6101,3.0696;-5.9629,-1.6357,-2.2949;2.6425,.9935,-2.3131;-1.6218,-1.4738,1.9444;.3519,-.776,-.6114;-1.5159,-3.1645,.4326;-1.1309,.7758,.1018;2.4658,.6239,.6633;3.2441,1.4064,1.3991;3.5355,-1.4327,.6665;.6956,-4.0896,.7573;1.5898,-5.2886,.78;1.1151,-4.733,-.5282;-.7469,-4.1168,1.2237;-1.427,-5.4764,1.1693;-1.8552,-1.9372,.8375;-2.6239,-1.1383,-.1798;-2.2651,.181,-.4703;-3.7515,-1.7015,-.7587;-3.06,.9048,-1.3584;-4.5393,-.9429,-1.6079;-4.2073,.3627,-1.9171;.1056,.2389,.0128;1.1583,.9843,.7296;1.0988,2.074,1.5675;3.083,-.4345,-.055;2.4297,2.2793,1.9428;3.2355,-.3578,-1.4335;3.8766,-1.3988,-2.0809;4.159,-2.4284,.051;4.3467,-2.4569,-1.3211;1.184,-3.1466,.9815;2.6253,-5.1374,1.0592;1.1846,-6.2406,1.0987;.385,-5.3106,-1.0832;1.822,-4.2018,-1.1537;-.7761,-3.7656,2.2557;-1.4485,-5.8927,.1601;-2.4579,-5.3903,1.5131;-.9255,-6.1917,1.8198;-1.6424,-3.394,-.5432;-4.0332,-2.7187,-.521;-1.2628,1.621,.6385;-4.8263,.9395,-2.591;.2352,2.6369,1.882;4.0118,-1.3813,-3.1538;4.5241,-3.2327,.6774;4.8551,-3.2883,-1.7888; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl O N C H 3.0600 2.3800 1.6280 1.8900 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 2614 GEPOL Volume 4254.8117 GEPOL Surface-area 2071.0483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -7303.65587290 4824.27720439 -12127.93307729 -19728.04363602 7600.11055872 -0.04472566 -14593.56252355 7289.90665064 2.00188606 148.999831173206 148.999831173206 297.999662346412 -301.141647469263 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 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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143.8818 144.1171 144.4144 144.5467 144.6108 144.8271 145.0812 145.1751 145.5536 145.7275 146.2256 146.2876 146.5252 146.6731 146.8086 146.8737 147.0365 147.1635 147.4831 147.7056 147.9501 148.1074 148.6635 149.0170 149.1794 149.3229 149.9521 150.0583 150.4080 150.6309 150.6677 150.9410 151.1446 151.3778 151.9335 152.1122 152.3891 152.4206 152.6031 153.3843 153.4649 153.7311 153.8633 153.9806 154.3063 154.4603 154.6812 154.8374 154.9585 155.3576 155.5183 155.8733 156.1218 156.3249 157.2899 157.6211 158.1707 158.3965 158.4446 158.5563 158.8767 159.3683 159.6691 159.9614 160.0764 160.4324 160.9325 161.2656 161.4075 161.7289 162.7892 162.8178 164.1092 164.4785 165.5329 165.8190 166.5406 167.1906 167.6604 168.4738 169.2145 169.5186 171.1195 171.8999 172.3556 173.4565 176.3018 177.0466 177.9426 178.7315 179.6283 180.5904 181.5873 182.3406 182.5952 184.0999 185.7972 190.0688 190.4675 190.7397 193.0591 196.0731 196.6683 197.5689 199.3254 201.8926 215.1185 215.2761 221.4164 222.6073 222.8888 223.3124 224.0420 224.3939 227.3873 227.5816 229.4799 229.9534 294.7460 295.4773 297.4503 298.5523 312.5238 313.3047 612.6741 620.0148 623.7733 624.0270 629.5404 630.9049 632.3121 633.0091 633.8437 634.6338 635.0726 636.5357 637.6787 641.5961 641.8981 644.5845 644.8812 645.9391 646.1414 648.6142 650.0205 714.1133 716.0526 883.0737 891.3279 902.9427 904.6733 904.8112 1201.5891 1204.1226 -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 Br Br Cl Cl O O N N N N N 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 -0.004033 0.003844 -0.068110 -0.051842 -0.498747 -0.459445 -0.159474 -0.154266 0.195972 -0.282707 -0.337971 -0.129932 -0.186474 -0.176980 0.192414 -0.310639 0.351751 -0.049778 0.182738 -0.146060 -0.143570 0.064684 -0.051721 0.376770 -0.065649 -0.166844 0.168045 0.008831 0.046738 -0.083560 -0.013823 -0.109725 0.086412 0.092509 0.088754 0.086831 0.086593 0.071527 0.098015 0.099211 0.095271 0.172492 0.133297 0.186498 0.124253 0.170783 0.150028 0.154390 0.162697 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 Br Br Cl Cl O O N N N N N 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 35.0040 34.9962 17.0681 17.0518 8.4987 8.4594 7.1595 7.1543 6.8040 7.2827 7.3380 6.1299 6.1865 6.1770 5.8076 6.3106 5.6482 6.0498 5.8173 6.1461 6.1436 5.9353 6.0517 5.6232 6.0656 6.1668 5.8320 5.9912 5.9533 6.0836 6.0138 6.1097 0.9136 0.9075 0.9112 0.9132 0.9134 0.9285 0.9020 0.9008 0.9047 0.8275 0.8667 0.8135 0.8757 0.8292 0.8500 0.8456 0.8373 35.0000 35.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 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36 14 15 14 37 15 38 15 39 15 40 16 17 17 18 17 19 18 20 19 21 19 42 20 22 21 22 22 44 23 24 24 25 25 27 25 45 26 28 28 29 29 31 29 46 30 31 30 47 31 48 -0.033244774 -7303.689117676532 3.38233 -4.14956 -0.76723 -108.05298 106.16223 -1.89076 -4.24735 2.19244 -2.05491 2.89590 7.36079