Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2310.0624127960 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.860e-06 Time for diagonalization 0.303 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.510 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.3s) GEPOL surface points 1353 GEPOL Volume 2549.6978 GEPOL Surface-area 1250.7400 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -2061.44313426 2310.06241280 -4371.50554706 -7431.90580916 3060.40026210 -0.03002650 -4117.29623191 2055.85309764 2.00271908 94.000212741677 94.000212741677 188.000425483354 -143.917322014473 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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82.5283 82.9056 83.0271 83.2187 83.4977 83.5766 83.8632 83.9317 84.1119 84.2573 84.5144 84.5827 84.7647 84.8599 85.0651 85.2321 85.4822 85.5567 85.9356 86.1688 86.2557 86.4578 86.5712 86.9796 87.1328 87.2831 87.5506 87.6286 87.7465 88.0062 88.2822 88.4779 88.7000 88.8922 88.9759 89.0839 89.0968 89.3437 89.5171 89.6415 89.8469 90.0170 90.0479 90.4457 90.6616 90.6998 90.8892 91.0458 91.2900 91.4008 91.8170 91.9764 92.2863 92.6446 92.7597 92.9729 93.1226 93.1802 93.4985 93.9030 94.0871 94.1282 94.2829 94.3927 94.6080 94.8590 95.1786 95.5674 95.8267 95.8950 96.2646 96.5356 96.6970 96.8151 97.0849 97.1957 97.4801 97.5180 97.9499 98.2384 98.6086 98.7956 98.9711 99.2385 99.6382 99.7485 99.8562 99.9285 100.3605 100.3887 100.6782 100.8773 100.9984 101.2333 101.4568 101.7328 101.9476 102.2372 102.5058 102.6958 102.7391 103.3536 103.5310 103.7642 103.9817 104.3509 104.4191 104.6547 104.8978 105.2010 105.3903 105.6366 105.9329 105.9973 106.1004 106.2185 106.5780 106.6767 106.9695 107.0820 107.3196 107.5101 107.9409 108.0801 108.1447 108.4393 108.5173 108.9196 109.0132 109.1774 109.3455 109.7428 110.1036 110.5357 110.5956 110.7028 110.8527 111.2234 111.3029 111.6309 112.0115 112.1006 112.2939 112.5244 112.8120 113.0536 113.2070 113.4392 113.4659 113.8387 114.1834 114.3483 114.6661 114.7977 115.1774 115.3188 115.6130 115.7409 115.9791 116.2077 116.5361 116.7972 117.2507 117.4936 117.6211 117.8252 118.3264 118.7167 119.0740 119.1763 119.2100 119.4657 119.8976 120.2367 120.4349 120.8473 121.1192 121.3311 121.5317 121.9104 122.0223 122.5815 122.8705 123.0658 123.6126 123.8904 123.9160 125.1361 125.5271 126.1474 126.5364 127.1973 127.5620 127.8772 128.4901 128.8610 129.1518 129.7587 130.1987 130.2593 130.8728 131.2276 131.5341 132.0829 132.1251 132.6246 132.9458 133.0351 133.2073 133.4203 133.8083 134.0806 134.1443 134.5530 134.8452 134.9727 135.3335 135.7585 135.8776 136.0394 136.2790 136.6002 136.8848 136.9627 137.3036 137.5485 137.9790 138.2617 138.9680 139.4749 139.6126 140.2470 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32 33 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0750 17.0813 9.1994 9.2016 9.1967 9.1978 8.2907 6.8783 7.3456 7.4077 5.8705 6.1244 6.0451 6.0633 5.9566 6.1772 5.5646 6.1281 6.1620 5.9396 5.8993 5.7118 5.9362 0.9263 0.8736 0.8697 0.8678 0.8762 0.8592 0.8765 0.8528 0.8313 0.8739 0.8401 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0750 -0.0813 -0.1994 -0.2016 -0.1967 -0.1978 -0.2907 0.1217 -0.3456 -0.4077 0.1295 -0.1244 -0.0451 -0.0633 0.0434 -0.1772 0.4354 -0.1281 -0.1620 0.0604 0.1007 0.2882 0.0638 0.0737 0.1264 0.1303 0.1322 0.1238 0.1408 0.1235 0.1472 0.1687 0.1261 0.1599 1.2470 1.2221 1.0998 1.0959 1.0905 1.0889 2.0955 3.3428 2.8788 3.0246 3.7037 3.8857 3.9186 3.5071 3.9403 3.9736 4.3487 4.0632 4.0451 4.0594 3.8681 4.1398 4.0499 1.0718 1.0287 0.9997 1.0019 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