Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 34 F F O N N N 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 1 1 2 3 3 3 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 5 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/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 1221 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 864 ENuc 1807.6755257468 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 7.681e-06 Time for diagonalization 0.454 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.243 sec Total time needed 0.703 sec 9 9 8 7 7 7 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 1 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/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" 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM F O N C H 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 1248 GEPOL Volume 2023.0822 GEPOL Surface-area 1036.9197 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1056.79957436 1807.67552575 -2864.47510011 -5034.32936166 2169.85426154 -0.02507066 -2109.41287687 1052.61330251 2.00397703 77.999818595075 77.999818595075 155.999637190150 -98.596947948443 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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92.9302 93.1413 93.2728 93.4411 93.7304 93.8962 93.9773 94.1863 94.3194 94.5061 94.7015 94.7974 94.8998 95.2787 95.3613 95.6672 95.7493 95.8014 96.0753 96.1303 96.5402 96.8611 97.1929 97.4696 97.6326 97.7999 97.9744 98.1559 98.4184 98.5679 98.7624 98.9726 99.1027 99.3712 99.6969 99.8611 100.2211 100.2956 100.5702 100.7155 100.9781 101.2995 101.5147 101.5408 101.7737 101.9441 102.2803 102.3953 102.5955 102.7137 102.7835 103.1304 103.3865 103.7773 103.8042 103.9700 104.1703 104.4017 104.5562 104.7685 104.9264 105.0534 105.5306 105.6415 105.8263 105.9596 106.0480 106.1941 106.2747 106.5124 106.7129 106.7720 107.0898 107.2269 107.4438 107.5388 107.6999 107.8014 107.9911 108.2041 108.9418 109.0372 109.2994 109.5227 109.6062 109.9442 110.3721 110.5776 110.6932 110.7712 111.4284 111.4930 111.6794 111.8917 112.0111 112.2764 112.5673 112.6721 112.9433 113.1983 113.5697 113.8693 113.9076 114.0428 114.3703 114.4970 115.0197 115.1130 115.3492 115.4416 115.5948 115.9424 116.5835 116.6576 116.7437 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149.9629 150.4016 150.6461 151.1110 151.2965 151.6123 152.1724 152.2392 152.9486 153.2127 153.4497 154.3748 154.5451 155.2454 155.4921 155.5684 156.5424 157.0720 157.4771 157.8660 158.1931 158.6742 158.7270 159.1845 159.7351 160.0768 161.0555 161.5094 161.6356 162.3419 162.6493 162.9547 165.0872 166.1878 167.6993 168.4685 169.7165 170.7858 171.3993 173.4888 175.9782 178.7460 180.8069 181.2926 183.3741 185.8134 187.9076 188.9700 189.4807 189.6121 189.9472 190.1076 192.5387 192.7687 192.9315 196.0105 196.2977 197.2081 198.7470 199.7714 200.0499 205.5160 205.9731 206.1839 210.1336 211.5710 212.2797 229.7613 231.7627 235.4810 236.6819 240.9951 241.2277 247.8593 248.2154 248.9241 249.4166 616.0841 620.1550 627.9541 631.6860 632.6500 633.0363 634.9916 635.5499 635.7802 637.1946 638.7095 640.6390 644.0396 649.0673 656.8149 657.4217 879.0678 884.7168 903.0455 1212.3884 1562.8333 1566.2891 -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 F F O N N N 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 -0.227654 -0.223431 -0.417939 0.131919 -0.378123 -0.405175 0.609734 -0.196889 -0.022919 -0.168645 -0.182260 -0.211201 0.303336 -0.160644 -0.207748 -0.210105 -0.213904 -0.199292 0.066278 0.292948 -0.115231 0.094691 0.138241 0.135650 0.139693 0.140339 0.153527 0.218237 0.149989 0.150918 0.149117 0.157742 0.181858 0.161558 0.165384 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 F F O N N N 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 9.2277 9.2234 8.4179 6.8681 7.3781 7.4052 5.3903 6.1969 6.0229 6.1686 6.1823 6.2112 5.6967 6.1606 6.2077 6.2101 6.2139 6.1993 5.9337 5.7071 6.1152 5.9053 0.8618 0.8644 0.8603 0.8597 0.8465 0.7818 0.8500 0.8491 0.8509 0.8423 0.8181 0.8384 0.8346 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 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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