Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl O N N N 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 1 1 2 3 3 3 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 5 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/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 1171 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 880 ENuc 1844.7706456127 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 6.919e-06 Time for diagonalization 0.283 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.481 sec 17 17 8 7 7 7 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 1 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/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" 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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 1302 GEPOL Volume 2361.1883 GEPOL Surface-area 1174.8635 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1703.71715072 1844.77064561 -3548.48779634 -6001.17503329 2452.68723696 -0.01915762 -3402.66904876 1698.95189804 2.00280482 81.999868935502 81.999868935502 163.999737871004 -118.928727503389 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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85.4498 85.5912 85.9320 86.0920 86.4246 86.4948 86.7232 86.9094 87.1756 87.2577 87.4666 87.7017 87.7543 87.8572 88.0429 88.2386 88.4368 88.5677 88.7114 88.8395 89.1975 89.3706 89.4703 89.6465 89.7323 89.9353 90.1945 90.2689 90.4736 90.5114 90.7168 90.7872 90.9686 91.1090 91.1607 91.4785 91.5102 91.6702 92.0220 92.0678 92.3138 92.6761 92.7159 92.8643 93.1921 93.3223 93.5816 93.7906 94.0404 94.4046 94.4237 94.5484 94.8105 94.9211 94.9848 95.1208 95.5387 95.6513 95.7913 96.3819 96.6194 96.7576 96.9793 97.5292 97.6551 97.7981 98.2158 98.3635 98.5302 98.6699 98.9507 99.1118 99.1928 99.4352 99.7434 99.9585 100.0655 100.2295 100.6874 100.8761 100.9667 101.2368 101.3664 101.4668 101.6161 102.0073 102.1649 102.3581 102.4918 102.5726 102.9242 103.1748 103.2684 103.5043 103.7157 103.9519 104.2299 104.3224 104.6565 104.6873 104.8822 105.1200 105.3160 105.6733 106.0515 106.2148 106.6909 106.7562 106.8499 106.9886 107.3284 107.4322 107.5232 107.9059 107.9711 108.2681 108.4628 108.7046 108.9075 109.3204 109.4540 109.5948 109.7590 109.8130 110.0195 110.1114 110.6682 110.7497 110.8653 111.0708 111.1412 111.5249 111.6542 111.8474 112.1361 112.4768 112.6416 112.8430 112.9051 113.0202 113.2194 113.4431 113.6367 113.7921 114.0351 114.3434 114.4670 114.7967 115.0324 115.0740 115.2416 115.3801 115.6111 115.9236 116.2131 116.4090 116.8406 116.9466 116.9843 117.3191 117.4305 117.8220 117.9292 118.0913 118.2182 118.5023 118.6824 118.9429 119.3098 119.4548 119.7762 119.9067 120.2185 120.3015 120.6063 120.7010 120.9289 121.3255 121.4510 121.6268 122.0694 122.2614 122.4860 122.6692 122.9657 123.3773 123.4628 123.8099 124.0731 124.3586 124.8161 125.1881 125.4630 125.9077 126.1142 126.5804 127.0890 127.2789 127.3125 127.7145 128.1344 128.5325 129.1588 129.2669 129.4223 130.0001 130.2615 130.7621 130.8402 131.0680 131.4359 131.5416 131.7398 132.0398 132.2178 132.7083 133.2298 133.5150 133.5621 133.6655 134.2125 134.7144 134.8190 134.8418 135.2922 135.3460 135.5992 135.7930 136.0525 136.2016 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