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:4.029,-1.5399,-.8483;3.2094,-.0644,2.1574;.7986,-2.0452,2.4557;3.7018,-3.176,2.1542;-2.3686,-.9658,-.1712;-1.0738,.8395,.0704;-5.1818,4.1265,-1.2104;-5.428,-1.8815,.6613;.7434,-.9245,-1.8685;1.3154,-.8327,-.4888;-.1252,-1.2376,-.6613;2.3044,-1.826,.0466;1.0515,-2.1003,-2.7636;.5597,.364,-2.6306;-1.1902,-.3232,-.2147;2.507,-1.7665,1.5699;-3.5015,-.1846,.1764;-3.9281,.7511,-.9317;-4.566,-1.1526,.4509;-4.3182,2.04,-.6079;-3.9448,.3171,-2.2519;-4.7508,2.8987,-1.6099;-4.3658,1.1907,-3.2422;-4.7777,2.4791,-2.9337;-5.0146,5.2216,-2.0164;-6.0869,6.0933,-2.1317;-3.8045,5.4949,-2.6419;-5.9443,7.2541,-2.8788;-3.6806,6.653,-3.3955;-4.7455,7.5358,-3.5184;1.4675,.1859,-.1453;-.3623,-2.2899,-.5492;2.0027,-2.8476,-.2005;1.9632,-1.9255,-3.3358;1.1682,-3.0385,-2.2212;.238,-2.242,-3.4771;1.4523,.5643,-3.2257;-.286,.2911,-3.317;.3989,1.2267,-1.9875;-3.3247,.377,1.1001;-4.2925,2.3826,.4198;-3.6402,-.6885,-2.5123;-4.3875,.8626,-4.2731;-5.1187,3.1384,-3.7216;-7.0221,5.8676,-1.6345;-2.9633,4.8202,-2.5407;-6.7805,7.9359,-2.9655;-2.7387,6.8676,-3.8838;-4.6393,8.4386,-4.1054; 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 5434.3974044505 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 6.858e-06 Time for diagonalization 0.429 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.387 sec Total time needed 0.824 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:4.029,-1.5399,-.8483;3.2094,-.0644,2.1574;.7986,-2.0452,2.4557;3.7018,-3.176,2.1542;-2.3686,-.9658,-.1712;-1.0738,.8395,.0704;-5.1818,4.1265,-1.2104;-5.428,-1.8815,.6613;.7434,-.9245,-1.8685;1.3154,-.8327,-.4888;-.1252,-1.2376,-.6613;2.3044,-1.826,.0466;1.0515,-2.1003,-2.7636;.5597,.364,-2.6306;-1.1902,-.3232,-.2147;2.507,-1.7665,1.57;-3.5015,-.1846,.1764;-3.9281,.7511,-.9317;-4.566,-1.1526,.4509;-4.3182,2.04,-.6079;-3.9448,.3171,-2.2519;-4.7508,2.8987,-1.6099;-4.3658,1.1907,-3.2422;-4.7777,2.4791,-2.9337;-5.0146,5.2216,-2.0164;-6.0869,6.0933,-2.1317;-3.8045,5.4949,-2.6419;-5.9443,7.2541,-2.8788;-3.6806,6.653,-3.3955;-4.7455,7.5358,-3.5184;1.4675,.1859,-.1453;-.3623,-2.2899,-.5492;2.0027,-2.8476,-.2005;1.9632,-1.9255,-3.3358;1.1682,-3.0385,-2.2212;.238,-2.242,-3.4771;1.4523,.5643,-3.2257;-.286,.2911,-3.317;.3989,1.2267,-1.9875;-3.3247,.377,1.1001;-4.2925,2.3826,.4198;-3.6402,-.6885,-2.5123;-4.3875,.8626,-4.2731;-5.1187,3.1384,-3.7216;-7.0221,5.8676,-1.6345;-2.9633,4.8202,-2.5407;-6.7805,7.9359,-2.9655;-2.7387,6.8676,-3.8838;-4.6393,8.4386,-4.1054; 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:4.029,-1.5399,-.8483;3.2094,-.0644,2.1574;.7986,-2.0452,2.4557;3.7018,-3.176,2.1542;-2.3686,-.9658,-.1712;-1.0738,.8395,.0704;-5.1818,4.1265,-1.2104;-5.428,-1.8815,.6613;.7434,-.9245,-1.8685;1.3154,-.8327,-.4888;-.1252,-1.2376,-.6613;2.3044,-1.826,.0466;1.0515,-2.1003,-2.7636;.5597,.364,-2.6306;-1.1902,-.3232,-.2147;2.507,-1.7665,1.5699;-3.5015,-.1846,.1764;-3.9281,.7511,-.9317;-4.566,-1.1526,.4509;-4.3182,2.04,-.6079;-3.9448,.3171,-2.2519;-4.7508,2.8987,-1.6099;-4.3658,1.1907,-3.2422;-4.7777,2.4791,-2.9337;-5.0146,5.2216,-2.0164;-6.0869,6.0933,-2.1317;-3.8045,5.4949,-2.6419;-5.9443,7.2541,-2.8788;-3.6806,6.653,-3.3955;-4.7455,7.5358,-3.5184;1.4675,.1859,-.1453;-.3623,-2.2899,-.5492;2.0027,-2.8476,-.2005;1.9632,-1.9255,-3.3358;1.1682,-3.0385,-2.2212;.238,-2.242,-3.4771;1.4523,.5643,-3.2257;-.286,.2911,-3.317;.3989,1.2267,-1.9875;-3.3247,.377,1.1001;-4.2925,2.3826,.4198;-3.6402,-.6885,-2.5123;-4.3875,.8626,-4.2731;-5.1187,3.1384,-3.7216;-7.0221,5.8676,-1.6345;-2.9633,4.8202,-2.5407;-6.7805,7.9359,-2.9655;-2.7387,6.8676,-3.8838;-4.6393,8.4386,-4.1054; 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 2626 GEPOL Volume 4376.0186 GEPOL Surface-area 1991.9911 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14565823 5434.39740445 -16861.54306268 -26699.32376945 9837.78070677 -0.03162229 -22834.82206202 11407.67640380 2.00170668 161.000022180921 161.000022180921 322.000044361842 -389.802245953870 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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149.0845 149.4345 149.8743 150.0412 150.0982 150.2709 150.6972 150.9369 151.2025 151.6890 152.1732 152.3675 152.4921 152.8194 153.3195 154.0062 154.5980 154.8229 154.9029 155.6514 155.7620 155.8856 156.4800 156.6603 157.0581 157.2487 157.3318 157.9374 158.0608 158.9380 159.4033 159.4790 159.7585 159.8663 160.3403 160.7463 161.0319 161.5080 162.0618 162.1731 162.5442 164.1577 164.6159 165.5096 166.8826 167.9491 169.3544 170.3213 172.0085 172.3449 172.8585 173.0837 174.1736 175.6857 177.6952 177.9505 179.1007 180.8748 182.4934 184.9842 186.4908 187.0080 187.3686 189.0566 189.7050 192.0617 192.3908 193.3562 195.6491 196.2889 199.0623 202.0419 205.1036 206.5456 206.9932 209.7739 211.3528 211.7447 212.8148 605.2111 617.9293 621.1374 625.5056 627.3703 631.1748 631.4781 631.8604 632.6472 633.6768 634.3295 635.1614 636.6308 636.7042 637.6055 639.9333 642.2319 643.0767 648.0497 650.8557 657.3539 658.0316 876.1967 1200.7181 1212.9632 1214.9232 -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 -0.080371 -0.012342 -0.011894 -0.001253 -0.274410 -0.425031 -0.325260 -0.085881 0.096119 -0.084198 -0.144430 -0.160068 -0.261425 -0.261046 0.375075 0.036796 0.402654 0.033302 -0.224444 -0.228968 -0.232187 0.261427 -0.136935 -0.171383 0.269484 -0.240139 -0.184896 -0.125276 -0.146410 -0.178169 0.117025 0.118559 0.166870 0.098341 0.091347 0.109035 0.101515 0.099849 0.096795 0.142718 0.134017 0.147100 0.160114 0.157587 0.146716 0.158827 0.157619 0.159510 0.158016 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 35.0804 35.0123 35.0119 35.0013 8.2744 8.4250 8.3253 7.0859 5.9039 6.0842 6.1444 6.1601 6.2614 6.2610 5.6249 5.9632 5.5973 5.9667 6.2244 6.2290 6.2322 5.7386 6.1369 6.1714 5.7305 6.2401 6.1849 6.1253 6.1464 6.1782 0.8830 0.8814 0.8331 0.9017 0.9087 0.8910 0.8985 0.9002 0.9032 0.8573 0.8660 0.8529 0.8399 0.8424 0.8533 0.8412 0.8424 0.8405 0.8420 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 -0.0804 -0.0123 -0.0119 -0.0013 -0.2744 -0.4250 -0.3253 -0.0859 0.0961 -0.0842 -0.1444 -0.1601 -0.2614 -0.2610 0.3751 0.0368 0.4027 0.0333 -0.2244 -0.2290 -0.2322 0.2614 -0.1369 -0.1714 0.2695 -0.2401 -0.1849 -0.1253 -0.1464 -0.1782 0.1170 0.1186 0.1669 0.0983 0.0913 0.1090 0.1015 0.0998 0.0968 0.1427 0.1340 0.1471 0.1601 0.1576 0.1467 0.1588 0.1576 0.1595 0.1580 1.1839 1.2226 1.2265 1.2307 2.1221 2.0888 2.0785 3.1133 3.8716 3.7376 3.8601 4.0695 3.8988 3.8985 4.1825 4.3537 3.7179 3.6121 4.0772 4.0872 3.9608 3.7752 3.9140 3.9094 3.6976 4.0074 3.9142 3.8878 3.8911 3.9013 1.0457 1.0249 0.9944 1.0064 1.0039 1.0024 1.0035 1.0014 1.0170 1.0174 1.0186 1.0130 0.9906 0.9953 1.0075 0.9962 0.9894 0.9903 0.9904 1.1839 1.2226 1.2265 1.2307 2.1221 2.0888 2.0785 3.1133 3.8716 3.7376 3.8601 4.0695 3.8988 3.8985 4.1825 4.3537 3.7179 3.6121 4.0772 4.0872 3.9608 3.7752 3.9140 3.9094 3.6976 4.0074 3.9142 3.8878 3.8911 3.9013 1.0457 1.0249 0.9944 1.0064 1.0039 1.0024 1.0035 1.0014 1.0170 1.0174 1.0186 1.0130 0.9906 0.9953 1.0075 0.9962 0.9894 0.9903 0.9904 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 1.0535 1.0945 1.0849 1.1196 1.1436 0.8583 1.9451 0.9649 0.9181 3.0571 0.9625 0.8567 0.9484 0.9460 0.9393 0.8896 0.9659 0.9993 1.0171 0.9822 0.9956 0.9950 0.9859 0.9863 0.9873 0.9932 0.9850 0.8883 0.9363 0.9862 1.4205 1.3160 1.4140 0.9701 1.4465 0.9981 1.3572 1.4122 0.9773 0.9658 1.3907 1.3565 1.4290 0.9830 1.4195 0.9693 1.4074 0.9783 1.4106 0.9763 0.9813 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 -0.029113711 -11427.174771938773 -143.41972 144.00229 0.58257 90.86873 -90.26891 0.59981 -94.81918 92.70789 -2.11129 2.27084 5.77202