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:4.0677,-1.6618,-.8027;3.2449,-.1756,2.2082;.7692,-2.0819,2.4474;3.6333,-3.3033,2.1866;-2.3077,-.7998,-.2174;-.9273,.9425,.0085;-5.1065,4.3406,-1.205;-5.3944,-1.5662,.6669;.8328,-.9248,-1.876;1.3813,-.856,-.4857;-.075,-1.1887,-.6858;2.32,-1.8899,.0649;1.0965,-2.1191,-2.7609;.734,.3679,-2.6473;-1.0982,-.2172,-.2609;2.4996,-1.849,1.5921;-3.3986,.0347,.1366;-3.8057,.9819,-.9697;-4.5038,-.8807,.4308;-4.2208,2.2593,-.6321;-3.8012,.5657,-2.2957;-4.6583,3.1268,-1.6255;-4.2268,1.4474,-3.2766;-4.6653,2.7243,-2.9551;-5.0865,5.424,-2.0451;-6.2511,6.1677,-2.1573;-3.927,5.8093,-2.7063;-6.2531,7.3155,-2.9382;-3.9469,6.9514,-3.4931;-5.1057,7.7079,-3.6128;1.5751,.1555,-.1426;-.3685,-2.2269,-.5757;1.985,-2.8983,-.1929;2.0283,-1.9955,-3.3137;1.15,-3.0607,-2.2145;.292,-2.2185,-3.4918;1.6491,.5171,-3.2229;-.0989,.3362,-3.3522;.6057,1.2412,-2.0114;-3.1849,.5941,1.054;-4.2136,2.5861,.4011;-3.478,-.4308,-2.568;-4.2319,1.1348,-4.3125;-5.0101,3.3857,-3.7392;-7.1447,5.855,-1.6315;-3.016,5.232,-2.6064;-7.1605,7.8994,-3.0222;-3.0453,7.2545,-4.0096;-5.1119,8.6004,-4.2246; 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 5415.0919111983 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 6.911e-06 Time for diagonalization 0.426 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.381 sec Total time needed 0.815 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:4.0677,-1.6618,-.8027;3.2449,-.1756,2.2082;.7692,-2.0819,2.4474;3.6333,-3.3033,2.1866;-2.3077,-.7998,-.2174;-.9273,.9425,.0085;-5.1065,4.3406,-1.205;-5.3944,-1.5662,.6669;.8328,-.9248,-1.876;1.3813,-.856,-.4857;-.075,-1.1887,-.6858;2.32,-1.8899,.0649;1.0965,-2.1191,-2.7609;.734,.3679,-2.6473;-1.0982,-.2172,-.2609;2.4996,-1.849,1.5921;-3.3986,.0347,.1366;-3.8057,.9819,-.9697;-4.5038,-.8807,.4308;-4.2208,2.2593,-.6321;-3.8012,.5657,-2.2957;-4.6583,3.1268,-1.6255;-4.2268,1.4474,-3.2766;-4.6653,2.7243,-2.9551;-5.0865,5.424,-2.0451;-6.2511,6.1677,-2.1573;-3.927,5.8093,-2.7063;-6.2531,7.3155,-2.9382;-3.9469,6.9514,-3.4931;-5.1057,7.7079,-3.6128;1.5751,.1555,-.1426;-.3685,-2.2269,-.5757;1.985,-2.8983,-.1929;2.0283,-1.9955,-3.3137;1.15,-3.0607,-2.2145;.292,-2.2185,-3.4918;1.6491,.5171,-3.2229;-.0989,.3362,-3.3522;.6057,1.2412,-2.0114;-3.1849,.5941,1.054;-4.2136,2.5861,.4011;-3.478,-.4308,-2.568;-4.2319,1.1348,-4.3125;-5.0101,3.3857,-3.7392;-7.1447,5.855,-1.6315;-3.016,5.232,-2.6064;-7.1605,7.8994,-3.0222;-3.0453,7.2545,-4.0096;-5.1119,8.6004,-4.2246; 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:4.0677,-1.6618,-.8027;3.2449,-.1756,2.2082;.7692,-2.0819,2.4474;3.6333,-3.3033,2.1866;-2.3077,-.7998,-.2174;-.9273,.9425,.0085;-5.1065,4.3406,-1.205;-5.3944,-1.5662,.6669;.8328,-.9248,-1.876;1.3813,-.856,-.4857;-.075,-1.1887,-.6858;2.32,-1.8899,.0649;1.0965,-2.1191,-2.7609;.734,.3679,-2.6473;-1.0982,-.2172,-.2609;2.4996,-1.849,1.5921;-3.3986,.0347,.1366;-3.8057,.9819,-.9697;-4.5038,-.8807,.4308;-4.2208,2.2593,-.6321;-3.8012,.5657,-2.2957;-4.6583,3.1268,-1.6255;-4.2268,1.4474,-3.2766;-4.6653,2.7243,-2.9551;-5.0865,5.424,-2.0451;-6.2511,6.1677,-2.1573;-3.927,5.8093,-2.7063;-6.2531,7.3155,-2.9382;-3.9469,6.9514,-3.4931;-5.1057,7.7079,-3.6128;1.5751,.1555,-.1426;-.3685,-2.2269,-.5757;1.985,-2.8983,-.1929;2.0283,-1.9955,-3.3137;1.15,-3.0607,-2.2145;.292,-2.2185,-3.4918;1.6491,.5171,-3.2229;-.0989,.3362,-3.3522;.6057,1.2412,-2.0114;-3.1849,.5941,1.054;-4.2136,2.5861,.4011;-3.478,-.4308,-2.568;-4.2319,1.1348,-4.3125;-5.0101,3.3857,-3.7392;-7.1447,5.855,-1.6315;-3.016,5.232,-2.6064;-7.1605,7.8994,-3.0222;-3.0453,7.2545,-4.0096;-5.1119,8.6004,-4.2246; 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 2627 GEPOL Volume 4375.2460 GEPOL Surface-area 1991.4596 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14576333 5415.09191120 -16842.23767453 -26660.77024960 9818.53257507 -0.03158637 -22834.81096345 11407.66520012 2.00170767 161.000071943755 161.000071943755 322.000143887510 -389.800328103475 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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149.0650 149.4176 149.8716 150.0174 150.0753 150.2437 150.7131 150.9640 151.2071 151.7191 152.1572 152.3095 152.4631 152.8259 153.3208 154.0164 154.5789 154.8107 154.8983 155.6963 155.7252 155.8658 156.4956 156.6382 157.1193 157.2816 157.4703 157.9187 158.0545 158.9067 159.3710 159.5011 159.7503 159.8168 160.3296 160.7887 161.1027 161.5792 161.9282 162.1799 162.5216 163.9743 164.7714 165.5876 166.8900 167.7546 169.1678 170.2267 172.1250 172.3885 172.9445 173.1940 174.0302 175.7705 177.6525 177.9872 179.0723 181.1519 182.4649 184.9698 186.4824 187.0310 187.3519 188.9964 189.6760 191.9234 192.3881 193.3643 195.6487 196.2025 199.0408 201.8931 205.0770 206.6882 207.0438 209.7662 211.3114 211.7147 212.8146 605.1511 618.0180 621.0765 625.5383 627.2638 631.1666 631.5621 631.8348 632.6445 633.6368 634.3257 635.1735 636.6122 636.7576 637.5597 639.8491 642.0072 642.9764 648.0335 650.8484 657.3457 658.0393 876.1909 1200.7159 1213.0709 1215.0375 -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 -0.080470 -0.011950 -0.012033 -0.000830 -0.276759 -0.425418 -0.322520 -0.085866 0.096039 -0.087973 -0.145082 -0.157587 -0.260842 -0.260494 0.377530 0.035646 0.405616 0.032918 -0.226635 -0.236780 -0.228877 0.274768 -0.141469 -0.179031 0.265594 -0.232273 -0.188906 -0.127300 -0.143765 -0.175162 0.117425 0.118157 0.167106 0.098116 0.092105 0.108855 0.101060 0.100117 0.096923 0.143055 0.132822 0.146602 0.159787 0.156363 0.146664 0.158940 0.157685 0.159771 0.158359 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 35.0805 35.0120 35.0120 35.0008 8.2768 8.4254 8.3225 7.0859 5.9040 6.0880 6.1451 6.1576 6.2608 6.2605 5.6225 5.9644 5.5944 5.9671 6.2266 6.2368 6.2289 5.7252 6.1415 6.1790 5.7344 6.2323 6.1889 6.1273 6.1438 6.1752 0.8826 0.8818 0.8329 0.9019 0.9079 0.8911 0.8989 0.8999 0.9031 0.8569 0.8672 0.8534 0.8402 0.8436 0.8533 0.8411 0.8423 0.8402 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 -0.0805 -0.0120 -0.0120 -0.0008 -0.2768 -0.4254 -0.3225 -0.0859 0.0960 -0.0880 -0.1451 -0.1576 -0.2608 -0.2605 0.3775 0.0356 0.4056 0.0329 -0.2266 -0.2368 -0.2289 0.2748 -0.1415 -0.1790 0.2656 -0.2323 -0.1889 -0.1273 -0.1438 -0.1752 0.1174 0.1182 0.1671 0.0981 0.0921 0.1089 0.1011 0.1001 0.0969 0.1431 0.1328 0.1466 0.1598 0.1564 0.1467 0.1589 0.1577 0.1598 0.1584 1.1836 1.2227 1.2262 1.2310 2.1207 2.0879 2.0820 3.1140 3.8703 3.7444 3.8677 4.0664 3.8992 3.8982 4.1775 4.3540 3.7140 3.6286 4.0749 4.0908 3.9607 3.7707 3.9241 3.9041 3.6953 4.0083 3.9278 3.8859 3.8874 3.8987 1.0455 1.0249 0.9946 1.0065 1.0038 1.0025 1.0035 1.0015 1.0172 1.0179 1.0193 1.0133 0.9910 0.9967 1.0070 0.9956 0.9894 0.9900 0.9902 1.1836 1.2227 1.2262 1.2310 2.1207 2.0879 2.0820 3.1140 3.8703 3.7444 3.8677 4.0664 3.8992 3.8982 4.1775 4.3540 3.7140 3.6286 4.0749 4.0908 3.9607 3.7707 3.9241 3.9041 3.6953 4.0083 3.9278 3.8859 3.8874 3.8987 1.0455 1.0249 0.9946 1.0065 1.0038 1.0025 1.0035 1.0015 1.0172 1.0179 1.0193 1.0133 0.9910 0.9967 1.0070 0.9956 0.9894 0.9900 0.9902 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 0.0000 -0.0000 0.0000 -0.0000 1.0519 1.0949 1.0860 1.1205 1.1387 0.8578 1.9442 0.9828 0.9062 3.0577 0.9612 0.8565 0.9491 0.9475 0.9417 0.8916 0.9660 1.0007 1.0166 0.9808 0.9952 0.9945 0.9858 0.9864 0.9868 0.9931 0.9849 0.8900 0.9335 0.9864 1.4348 1.3136 1.4047 0.9702 1.4492 0.9968 1.3510 1.4143 0.9768 0.9650 1.3952 1.3594 1.4238 0.9831 1.4207 0.9711 1.4091 0.9777 1.4075 0.9761 0.9807 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.028957053 -11427.174720383844 -142.98625 143.52382 0.53757 97.01360 -96.39521 0.61838 -96.51495 94.36124 -2.15371 2.30431 5.85710