Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.0758,.1673,.4683;1.2662,-.4166,1.2528;1.9378,.23,-.6124;3.5034,-.0518,-.5134;1.8874,1.8187,-.6392;-3.3958,-1.0629,1.2918;1.1995,-.3527,-1.7521;-1.297,.5181,.7005;-.4893,-.7494,.8769;-3.0071,-.3664,-1.2684;-4.3499,-.9367,-1.6822;4.0152,-1.3876,-.6074;2.5229,2.6434,.3406;-.981,1.1118,-.1591;-1.2217,1.1493,1.5873;-.8449,-1.3086,1.7419;-.5396,-1.411,.0148;-2.7533,.5213,-1.8523;-2.2091,-1.1004,-1.3959;-5.1544,-.2073,-1.5742;-4.3118,-1.2331,-2.7307;-4.6065,-1.8208,-1.0994;3.7217,-1.9839,.2583;5.0997,-1.3075,-.6322;3.6723,-1.8794,-1.5187;2.2929,2.3143,1.3561;2.1329,3.6495,.2056;3.6038,2.6568,.199; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1280.3814614071 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 1.670e-04 Time for diagonalization 0.146 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.221 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.0758,.1673,.4683;1.2662,-.4166,1.2528;1.9378,.23,-.6124;3.5034,-.0518,-.5134;1.8874,1.8187,-.6392;-3.3958,-1.0629,1.2918;1.1995,-.3527,-1.7521;-1.297,.5181,.7005;-.4893,-.7494,.8769;-3.0071,-.3664,-1.2684;-4.3499,-.9367,-1.6822;4.0152,-1.3876,-.6074;2.5229,2.6434,.3406;-.981,1.1118,-.1591;-1.2217,1.1493,1.5873;-.8449,-1.3086,1.7419;-.5396,-1.411,.0148;-2.7533,.5213,-1.8523;-2.2091,-1.1004,-1.3959;-5.1544,-.2073,-1.5742;-4.3118,-1.2331,-2.7307;-4.6065,-1.8208,-1.0994;3.7217,-1.9839,.2583;5.0997,-1.3075,-.6322;3.6723,-1.8794,-1.5187;2.2929,2.3143,1.3561;2.1329,3.6495,.2056;3.6038,2.6568,.199; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.0758,.1673,.4683;1.2662,-.4166,1.2528;1.9378,.23,-.6124;3.5034,-.0518,-.5134;1.8874,1.8187,-.6392;-3.3958,-1.0629,1.2918;1.1995,-.3527,-1.7521;-1.297,.5181,.7005;-.4893,-.7494,.8769;-3.0071,-.3664,-1.2684;-4.3499,-.9367,-1.6822;4.0152,-1.3876,-.6074;2.5229,2.6434,.3406;-.981,1.1118,-.1591;-1.2217,1.1493,1.5873;-.8449,-1.3086,1.7419;-.5396,-1.411,.0148;-2.7533,.5213,-1.8523;-2.2091,-1.1004,-1.3959;-5.1544,-.2073,-1.5742;-4.3118,-1.2331,-2.7307;-4.6065,-1.8208,-1.0994;3.7217,-1.9839,.2583;5.0997,-1.3075,-.6322;3.6723,-1.8794,-1.5187;2.2929,2.3143,1.3561;2.1329,3.6495,.2056;3.6038,2.6568,.199; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 1648 GEPOL Volume 1705.6363 GEPOL Surface-area 952.7602 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50460289 1280.38146141 -2956.88606430 -4855.88516248 1898.99909818 -0.03441414 -3348.35753143 1671.85292854 2.00278235 65.000017738364 65.000017738364 130.000035476728 -105.488471604764 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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152.7177 152.9597 153.1964 153.3843 153.6155 154.4533 154.7972 155.4057 155.9105 156.5174 156.7598 157.2325 158.0832 158.4315 160.4258 162.2499 162.6246 165.3785 166.7839 167.4024 168.5696 170.1777 173.5605 175.3151 175.5385 176.6658 176.9301 177.7168 180.8488 182.3948 183.2558 183.4753 183.8708 184.5590 185.2443 186.6444 187.5202 187.7872 188.6353 189.0026 189.3483 189.5941 190.4540 190.7842 190.9201 191.5169 192.5539 192.8173 194.8934 196.3322 198.3066 198.5278 200.5778 202.7858 209.5368 214.1900 231.6269 237.6202 247.5613 252.4813 256.2485 260.2698 260.4721 263.7077 457.4797 528.7688 563.5346 632.9675 634.4289 637.0647 641.8735 642.3172 645.7562 1189.1665 1193.4304 1200.4423 1201.1985 -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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.465896 -0.197982 0.830847 -0.346802 -0.341540 -0.676405 -0.609904 -0.151575 -0.099068 -0.138720 -0.261691 -0.110528 -0.107548 0.119323 0.137959 0.126992 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