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:3.6565,-.7767,1.9846;2.2697,-3.6293,.6541;1.3535,-2.0003,-1.8631;4.3884,-2.1046,-1.0985;-1.9519,.4918,-.9527;-1.9016,-.9885,.7212;-4.7226,4.3773,1.1155;-3.9156,1.0153,-3.5586;.5826,.8075,1.5265;1.0269,-.5193,.9951;.0482,.3033,.1958;2.4135,-.7422,.4647;1.4761,2.0222,1.4423;-.2916,.8072,2.7568;-1.3434,-.1598,.0513;2.5952,-2.0237,-.3671;-3.3387,.2314,-1.1346;-4.1912,.9757,-.1349;-3.6406,.6754,-2.497;-4.0393,2.3521,-.005;-5.1085,.2849,.6413;-4.8362,3.0374,.8999;-5.8917,.984,1.5497;-5.7649,2.356,1.6792;-4.4043,5.2336,.0949;-4.9793,5.1302,-1.166;-3.5265,6.2664,.3918;-4.6574,6.0704,-2.1342;-3.224,7.2064,-.5831;-3.7822,7.1103,-1.8501;.5968,-1.3696,1.5159;.4366,.8347,-.6658;2.7266,.0952,-.1641;2.1326,2.083,2.3108;2.0971,2.0458,.547;.8642,2.9257,1.4293;.335,.8956,3.6458;-.9745,1.6587,2.7476;-.8824,-.0995,2.8668;-3.5505,-.8415,-1.0889;-3.3093,2.881,-.6072;-5.2144,-.7872,.5375;-6.6117,.4556,2.1604;-6.3792,2.9028,2.3836;-5.6754,4.3333,-1.3967;-3.0908,6.3367,1.3807;-5.1045,5.9903,-3.1167;-2.5418,8.0133,-.3484;-3.54,7.8417,-2.6099; 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 5502.0545760222 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 7.115e-06 Time for diagonalization 0.430 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.383 sec Total time needed 0.821 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:3.6565,-.7767,1.9846;2.2697,-3.6293,.6541;1.3535,-2.0003,-1.8631;4.3884,-2.1046,-1.0985;-1.9519,.4918,-.9527;-1.9016,-.9885,.7212;-4.7226,4.3773,1.1155;-3.9156,1.0153,-3.5586;.5826,.8075,1.5265;1.0269,-.5193,.9951;.0482,.3033,.1958;2.4135,-.7422,.4647;1.4761,2.0222,1.4423;-.2916,.8072,2.7568;-1.3434,-.1598,.0513;2.5952,-2.0237,-.3671;-3.3387,.2314,-1.1346;-4.1912,.9757,-.1349;-3.6406,.6754,-2.497;-4.0393,2.3521,-.005;-5.1085,.2849,.6413;-4.8362,3.0374,.8999;-5.8917,.984,1.5497;-5.7649,2.356,1.6792;-4.4043,5.2336,.0949;-4.9793,5.1302,-1.166;-3.5265,6.2664,.3918;-4.6574,6.0704,-2.1342;-3.224,7.2064,-.5831;-3.7822,7.1103,-1.8501;.5968,-1.3696,1.5159;.4366,.8347,-.6658;2.7266,.0952,-.1641;2.1326,2.083,2.3108;2.0971,2.0458,.547;.8642,2.9257,1.4293;.335,.8956,3.6458;-.9745,1.6587,2.7476;-.8824,-.0995,2.8668;-3.5505,-.8415,-1.0889;-3.3093,2.881,-.6072;-5.2144,-.7872,.5375;-6.6117,.4556,2.1604;-6.3792,2.9028,2.3836;-5.6754,4.3333,-1.3967;-3.0908,6.3367,1.3807;-5.1045,5.9903,-3.1167;-2.5418,8.0133,-.3484;-3.54,7.8417,-2.6099; 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:3.6565,-.7767,1.9846;2.2697,-3.6293,.6541;1.3535,-2.0003,-1.8631;4.3884,-2.1046,-1.0985;-1.9519,.4918,-.9527;-1.9016,-.9885,.7212;-4.7226,4.3773,1.1155;-3.9156,1.0153,-3.5586;.5826,.8075,1.5265;1.0269,-.5193,.9951;.0482,.3033,.1958;2.4135,-.7422,.4647;1.4761,2.0222,1.4423;-.2916,.8072,2.7568;-1.3434,-.1598,.0513;2.5952,-2.0237,-.3671;-3.3387,.2314,-1.1346;-4.1912,.9757,-.1349;-3.6406,.6754,-2.497;-4.0393,2.3521,-.005;-5.1085,.2849,.6413;-4.8362,3.0374,.8999;-5.8917,.984,1.5497;-5.7649,2.356,1.6792;-4.4043,5.2336,.0949;-4.9793,5.1302,-1.166;-3.5265,6.2664,.3918;-4.6574,6.0704,-2.1342;-3.224,7.2064,-.5831;-3.7822,7.1103,-1.8501;.5968,-1.3696,1.5159;.4366,.8347,-.6658;2.7266,.0952,-.1641;2.1326,2.083,2.3108;2.0971,2.0458,.547;.8642,2.9257,1.4293;.335,.8956,3.6458;-.9745,1.6587,2.7476;-.8824,-.0995,2.8668;-3.5505,-.8415,-1.0889;-3.3093,2.881,-.6072;-5.2144,-.7872,.5375;-6.6117,.4556,2.1604;-6.3792,2.9028,2.3836;-5.6754,4.3333,-1.3967;-3.0908,6.3367,1.3807;-5.1045,5.9903,-3.1167;-2.5418,8.0133,-.3484;-3.54,7.8417,-2.6099; 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 2623 GEPOL Volume 4375.1781 GEPOL Surface-area 1991.6714 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14596596 5502.05457602 -16929.20054198 -26834.79583457 9905.59529259 -0.03016235 -22834.81183856 11407.66587259 2.00170763 161.000263672743 161.000263672743 322.000527345486 -389.800115325835 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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149.0066 149.4240 149.8767 150.0192 150.1953 150.2968 150.6789 150.8246 151.1245 151.7759 152.0752 152.3047 152.4905 152.9212 153.4884 154.1222 154.3857 154.8404 155.1741 155.6216 155.8332 155.9689 156.1985 156.6744 156.9393 157.1635 157.3483 157.8354 158.0046 158.8138 159.0670 159.5969 159.6775 160.1831 160.4461 160.7536 160.9379 161.8817 162.1770 162.5076 162.6646 163.2097 164.2620 165.4318 167.0153 168.1660 169.3045 169.9549 171.8363 172.2879 172.7079 173.1789 174.4470 175.6900 177.8074 178.2966 178.8527 180.7681 182.2464 185.2500 186.4810 186.6679 187.4120 189.1074 189.5507 192.1413 192.4296 193.6075 195.3699 196.3003 199.0625 202.2104 205.1286 206.5235 206.7321 209.7534 211.4016 211.7160 212.8172 605.1071 618.1559 620.9370 625.4648 627.2365 630.6930 631.7101 631.8012 632.3916 634.0623 634.3973 635.1365 636.5636 636.8351 637.4827 639.8672 642.6572 643.3994 648.0194 650.8406 657.2041 657.9836 876.5710 1200.5725 1213.2235 1215.0017 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 -0.079489 -0.010822 -0.011284 -0.003138 -0.279720 -0.428920 -0.325740 -0.086396 0.093610 -0.081547 -0.151477 -0.162799 -0.260359 -0.262404 0.384063 0.037197 0.426494 0.025971 -0.233118 -0.217720 -0.199896 0.258081 -0.111073 -0.235505 0.291592 -0.198433 -0.255260 -0.138163 -0.117431 -0.186115 0.118741 0.118709 0.165591 0.098655 0.090866 0.109258 0.099799 0.104204 0.096183 0.141079 0.146428 0.145598 0.159119 0.148725 0.155477 0.146333 0.159704 0.157470 0.157860 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 35.0795 35.0108 35.0113 35.0031 8.2797 8.4289 8.3257 7.0864 5.9064 6.0815 6.1515 6.1628 6.2604 6.2624 5.6159 5.9628 5.5735 5.9740 6.2331 6.2177 6.1999 5.7419 6.1111 6.2355 5.7084 6.1984 6.2553 6.1382 6.1174 6.1861 0.8813 0.8813 0.8344 0.9013 0.9091 0.8907 0.9002 0.8958 0.9038 0.8589 0.8536 0.8544 0.8409 0.8513 0.8445 0.8537 0.8403 0.8425 0.8421 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 -0.0795 -0.0108 -0.0113 -0.0031 -0.2797 -0.4289 -0.3257 -0.0864 0.0936 -0.0815 -0.1515 -0.1628 -0.2604 -0.2624 0.3841 0.0372 0.4265 0.0260 -0.2331 -0.2177 -0.1999 0.2581 -0.1111 -0.2355 0.2916 -0.1984 -0.2553 -0.1382 -0.1174 -0.1861 0.1187 0.1187 0.1656 0.0987 0.0909 0.1093 0.0998 0.1042 0.0962 0.1411 0.1464 0.1456 0.1591 0.1487 0.1555 0.1463 0.1597 0.1575 0.1579 1.1848 1.2240 1.2273 1.2286 2.1257 2.0860 2.0848 3.1114 3.8699 3.7388 3.8746 4.0718 3.8998 3.9005 4.1809 4.3502 3.7162 3.5951 4.0817 3.9467 3.9697 3.7585 3.9017 4.0099 3.6855 3.9152 4.0129 3.8877 3.8807 3.9091 1.0431 1.0245 0.9950 1.0060 1.0042 1.0027 1.0031 0.9993 1.0178 1.0172 1.0160 1.0048 0.9893 1.0050 0.9979 1.0082 0.9899 0.9892 0.9905 1.1848 1.2240 1.2273 1.2286 2.1257 2.0860 2.0848 3.1114 3.8699 3.7388 3.8746 4.0718 3.8998 3.9005 4.1809 4.3502 3.7162 3.5951 4.0817 3.9467 3.9697 3.7585 3.9017 4.0099 3.6855 3.9152 4.0129 3.8877 3.8807 3.9091 1.0431 1.0245 0.9950 1.0060 1.0042 1.0027 1.0031 0.9993 1.0178 1.0172 1.0160 1.0048 0.9893 1.0050 0.9979 1.0082 0.9899 0.9892 0.9905 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 1.0554 1.0970 1.0874 1.1171 1.1531 0.8375 1.9374 0.9715 0.9289 3.0549 0.9589 0.8572 0.9498 0.9491 0.9425 0.8894 0.9643 1.0033 1.0170 0.9791 0.9970 0.9945 0.9858 0.9863 0.9875 0.9915 0.9849 0.8894 0.9369 0.9820 1.3318 1.3708 1.3966 0.9615 1.4241 0.9816 1.3767 1.4449 0.9798 0.9808 1.3483 1.3858 1.4199 0.9712 1.4307 0.9833 1.4125 0.9757 1.4057 0.9782 0.9816 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 -0.029395793 -11427.175361754254 -142.59281 142.59003 -0.00277 123.13008 -122.05519 1.07489 13.34204 -12.28484 1.05719 1.50766 3.83218