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 34 35 36 37 38 S F F F O O O O O N N 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 H 1 2 2 2 3 3 3 3 3 4 4 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 6 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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 1457 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1016 ENuc 2957.3958962049 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 2.233e-05 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.247 sec Total time needed 0.587 sec 16 9 9 9 8 8 8 8 8 7 7 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 1 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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" 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S F O N C H 2.4900 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 1288 GEPOL Volume 2460.6653 GEPOL Surface-area 1204.9708 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1850.43712307 2957.39589620 -4807.83301928 -8426.33591505 3618.50289577 -0.04143665 -3694.59556691 1844.15844384 2.00340463 103.999965346397 103.999965346397 207.999930692795 -147.910212571636 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 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107.5662 107.9457 108.1532 108.3524 108.6351 108.7335 108.8819 109.0557 109.1970 109.5592 109.6605 109.8634 110.1049 110.4466 110.5275 111.0616 111.2210 111.2637 111.5862 111.6165 111.8538 112.1595 112.3877 112.4844 112.7086 112.8768 113.1966 113.6504 113.9181 114.1002 114.1804 114.2702 114.5576 114.7234 114.8761 114.9394 115.0520 115.3137 115.8067 116.0501 116.1894 116.3955 116.6695 117.2680 117.4144 117.4913 117.7262 118.0807 118.1379 118.1707 118.3513 118.7723 119.2769 119.3490 119.7726 119.9595 120.2545 120.6299 120.7939 121.1371 121.2573 122.1447 122.3322 122.7429 122.9494 123.5894 123.6491 124.0901 124.2232 124.5436 124.6110 124.8770 125.2081 125.5147 125.6648 125.8739 126.2725 126.4804 126.6190 126.9531 127.7157 128.4723 128.6524 128.7576 129.3673 129.7054 130.0052 130.0692 130.2445 130.4750 130.7335 130.9604 131.3268 132.5167 132.7044 132.8661 133.6427 133.6975 134.1222 134.1717 134.6502 135.2609 135.5319 135.6851 135.7221 136.1012 136.7706 137.1353 137.3843 137.6565 138.2837 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