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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:4.0826,-2.0809,1.3004;2.5219,-3.2479,-1.5563;.9799,-.5265,-1.7824;4.1122,-.542,-1.7645;-2.0629,-.2131,.8902;-1.593,-2.3918,.767;-3.9491,4.3392,.0559;-3.2677,-1.1163,-2.1277;.874,-1.4634,2.5771;1.2717,-1.7576,1.1669;.1056,-.8344,1.428;2.5082,-1.213,.5148;1.6642,-.4947,3.4237;.2768,-2.5959,3.3746;-1.2377,-1.2677,1.0076;2.5432,-1.393,-1.0136;-3.3715,-.4702,.4079;-4.2159,.7709,.5616;-3.2991,-.8455,-1.0117;-3.6924,2.027,.2834;-5.5428,.6293,.9427;-4.5108,3.1431,.3859;-6.3516,1.753,1.0266;-5.848,3.0124,.7465;-4.3664,5.4981,.6554;-4.5299,6.6086,-.1597;-4.5575,5.5901,2.0288;-4.8881,7.824,.4065;-4.9281,6.8086,2.5789;-5.0955,7.9284,1.7748;.9951,-2.7552,.8404;.2873,.2283,1.3106;2.6236,-.1459,.7255;1.0162,-.0608,4.1872;2.481,-1.0039,3.9361;2.0857,.3328,2.8527;-.2558,-3.3205,2.7618;1.0721,-3.1315,3.8958;-.4147,-2.2157,4.1285;-3.8365,-1.3,.9484;-2.6599,2.1536,-.0192;-5.9458,-.3505,1.1656;-7.3902,1.6484,1.3111;-6.4963,3.8771,.8069;-4.3715,6.5222,-1.2275;-4.4176,4.7271,2.6679;-5.0113,8.6905,-.2303;-5.0803,6.8809,3.6482;-5.3816,8.8756,2.2127; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5461.6819251868 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 7.096e-06 Time for diagonalization 0.372 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.324 sec Total time needed 0.702 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:4.0826,-2.0809,1.3004;2.5219,-3.2479,-1.5563;.9799,-.5265,-1.7824;4.1122,-.542,-1.7645;-2.0629,-.2131,.8902;-1.593,-2.3918,.767;-3.9491,4.3392,.0559;-3.2677,-1.1163,-2.1277;.874,-1.4634,2.5771;1.2717,-1.7576,1.1669;.1056,-.8344,1.428;2.5082,-1.213,.5148;1.6642,-.4947,3.4237;.2768,-2.5959,3.3746;-1.2377,-1.2677,1.0076;2.5432,-1.393,-1.0136;-3.3715,-.4702,.4079;-4.2159,.7709,.5616;-3.2991,-.8455,-1.0117;-3.6924,2.027,.2834;-5.5428,.6293,.9427;-4.5108,3.1431,.3859;-6.3516,1.7529,1.0266;-5.848,3.0124,.7465;-4.3664,5.4981,.6554;-4.5299,6.6086,-.1597;-4.5575,5.5901,2.0288;-4.8881,7.824,.4065;-4.9281,6.8086,2.5789;-5.0955,7.9284,1.7748;.9951,-2.7552,.8404;.2873,.2283,1.3106;2.6236,-.1459,.7255;1.0162,-.0608,4.1872;2.481,-1.0039,3.9361;2.0857,.3328,2.8527;-.2558,-3.3205,2.7618;1.0721,-3.1315,3.8958;-.4147,-2.2157,4.1285;-3.8365,-1.3,.9484;-2.6599,2.1536,-.0192;-5.9458,-.3505,1.1656;-7.3902,1.6484,1.3111;-6.4963,3.877,.8069;-4.3715,6.5222,-1.2275;-4.4176,4.7271,2.6679;-5.0113,8.6905,-.2303;-5.0803,6.8809,3.6482;-5.3816,8.8756,2.2127; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:4.0826,-2.0809,1.3004;2.5219,-3.2479,-1.5563;.9799,-.5265,-1.7824;4.1122,-.542,-1.7645;-2.0629,-.2131,.8902;-1.593,-2.3918,.767;-3.9491,4.3392,.0559;-3.2677,-1.1163,-2.1277;.874,-1.4634,2.5771;1.2717,-1.7576,1.1669;.1056,-.8344,1.428;2.5082,-1.213,.5148;1.6642,-.4947,3.4237;.2768,-2.5959,3.3746;-1.2377,-1.2677,1.0076;2.5432,-1.393,-1.0136;-3.3715,-.4702,.4079;-4.2159,.7709,.5616;-3.2991,-.8455,-1.0117;-3.6924,2.027,.2834;-5.5428,.6293,.9427;-4.5108,3.1431,.3859;-6.3516,1.753,1.0266;-5.848,3.0124,.7465;-4.3664,5.4981,.6554;-4.5299,6.6086,-.1597;-4.5575,5.5901,2.0288;-4.8881,7.824,.4065;-4.9281,6.8086,2.5789;-5.0955,7.9284,1.7748;.9951,-2.7552,.8404;.2873,.2283,1.3106;2.6236,-.1459,.7255;1.0162,-.0608,4.1872;2.481,-1.0039,3.9361;2.0857,.3328,2.8527;-.2558,-3.3205,2.7618;1.0721,-3.1315,3.8958;-.4147,-2.2157,4.1285;-3.8365,-1.3,.9484;-2.6599,2.1536,-.0192;-5.9458,-.3505,1.1656;-7.3902,1.6484,1.3111;-6.4963,3.8771,.8069;-4.3715,6.5222,-1.2275;-4.4176,4.7271,2.6679;-5.0113,8.6905,-.2303;-5.0803,6.8809,3.6482;-5.3816,8.8756,2.2127; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2619 GEPOL Volume 4374.2332 GEPOL Surface-area 1951.3720 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14576031 5461.68192519 -16888.82768550 -26754.95764288 9866.12995738 -0.03270148 -22834.80100755 11407.65524724 2.00170855 160.999926051556 160.999926051556 321.999852103113 -389.799406697047 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 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1172 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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148.9587 149.1667 149.6995 149.8442 150.1496 150.2941 150.7200 150.8818 151.0815 151.5007 151.8846 152.3619 152.4520 152.7522 153.7209 153.9401 154.5608 154.7912 155.0021 155.3992 155.8422 156.0003 156.3190 156.7815 157.0633 157.1407 157.2767 157.9557 158.2824 158.7976 159.1849 159.5218 159.5808 159.8448 160.2587 160.5154 160.9700 161.3816 161.8761 161.9809 162.7011 164.1795 164.5602 166.3506 166.9057 168.2730 169.3343 170.1906 171.4119 172.0659 172.5749 172.8499 174.0786 175.7465 177.6006 177.9627 178.6972 180.8561 182.3124 185.0298 186.5548 186.8612 187.3285 188.8911 189.6518 192.1119 192.4291 193.5225 195.4348 196.1671 199.0527 202.1219 205.3520 206.6085 207.0410 209.7880 211.5788 212.2438 212.9771 605.3153 617.9068 620.2283 625.2692 627.4581 631.1283 631.2007 631.5728 632.4481 633.6708 634.3071 635.1483 636.5092 636.6884 637.3596 639.8994 642.3995 642.9759 647.7312 650.8269 657.3268 657.9888 877.5293 1200.2237 1211.9218 1214.8802 -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 Br Br O O O N 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 -0.081820 -0.010380 -0.014687 -0.002100 -0.274894 -0.425413 -0.323874 -0.085640 0.098026 -0.099415 -0.134286 -0.153571 -0.261754 -0.259121 0.375785 0.043520 0.419038 0.011803 -0.239417 -0.214322 -0.191877 0.235404 -0.140933 -0.173914 0.277858 -0.240877 -0.193523 -0.124250 -0.143035 -0.181289 0.117717 0.119424 0.166413 0.109299 0.098838 0.091591 0.094260 0.099021 0.102770 0.131870 0.133107 0.146443 0.160048 0.158166 0.146148 0.158251 0.158136 0.159021 0.158435 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 Br Br O O O N 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 35.0818 35.0104 35.0147 35.0021 8.2749 8.4254 8.3239 7.0856 5.9020 6.0994 6.1343 6.1536 6.2618 6.2591 5.6242 5.9565 5.5810 5.9882 6.2394 6.2143 6.1919 5.7646 6.1409 6.1739 5.7221 6.2409 6.1935 6.1243 6.1430 6.1813 0.8823 0.8806 0.8336 0.8907 0.9012 0.9084 0.9057 0.9010 0.8972 0.8681 0.8669 0.8536 0.8400 0.8418 0.8539 0.8417 0.8419 0.8410 0.8416 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 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 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 -0.0818 -0.0104 -0.0147 -0.0021 -0.2749 -0.4254 -0.3239 -0.0856 0.0980 -0.0994 -0.1343 -0.1536 -0.2618 -0.2591 0.3758 0.0435 0.4190 0.0118 -0.2394 -0.2143 -0.1919 0.2354 -0.1409 -0.1739 0.2779 -0.2409 -0.1935 -0.1243 -0.1430 -0.1813 0.1177 0.1194 0.1664 0.1093 0.0988 0.0916 0.0943 0.0990 0.1028 0.1319 0.1331 0.1464 0.1600 0.1582 0.1461 0.1583 0.1581 0.1590 0.1584 1.1826 1.2245 1.2306 1.2304 2.1502 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