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:-1.9893,.6453,.409;1.0157,-.4773,1.2931;1.7921,-.339,-.6349;3.253,.2372,-.3643;1.0744,.879,-1.3644;-2.8139,.5089,1.6704;1.6727,-1.5836,-1.4212;-1.4457,-1.0358,-.0069;-.4345,-1.5532,.9952;-3.1453,.8973,-.973;-4.3347,-.0391,-.9795;4.2843,-.5973,.1799;1.0763,2.2115,-.8447;-2.3164,-1.6944,.0165;-1.0558,-1.0319,-1.0253;-.8918,-1.6627,1.979;-.0872,-2.5381,.6877;-3.4679,1.9356,-.8714;-2.553,.8327,-1.8889;-4.0563,-1.0647,-1.2185;-4.8513,-.0333,-.0195;-5.0475,.2894,-1.7371;5.2055,-.0201,.1483;4.4108,-1.5053,-.4102;4.0685,-.8648,1.2155;.8762,2.2318,.2276;.2851,2.7525,-1.3574;2.03,2.6993,-1.0447; 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 1329.2166028163 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 1.991e-04 Time for diagonalization 0.144 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.075 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:-1.9893,.6453,.409;1.0157,-.4773,1.2931;1.7921,-.339,-.6349;3.253,.2372,-.3643;1.0744,.879,-1.3644;-2.8139,.5089,1.6704;1.6727,-1.5836,-1.4212;-1.4457,-1.0358,-.0069;-.4345,-1.5532,.9952;-3.1453,.8973,-.973;-4.3347,-.0391,-.9795;4.2843,-.5973,.1799;1.0763,2.2115,-.8447;-2.3164,-1.6944,.0165;-1.0558,-1.0319,-1.0253;-.8918,-1.6627,1.979;-.0872,-2.5381,.6877;-3.4679,1.9356,-.8714;-2.553,.8327,-1.8889;-4.0563,-1.0647,-1.2185;-4.8513,-.0333,-.0195;-5.0475,.2894,-1.7371;5.2055,-.0201,.1483;4.4108,-1.5053,-.4102;4.0685,-.8648,1.2155;.8762,2.2318,.2276;.2851,2.7525,-1.3574;2.03,2.6993,-1.0447; 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:-1.9893,.6453,.409;1.0157,-.4773,1.2931;1.7921,-.339,-.6349;3.253,.2372,-.3643;1.0744,.879,-1.3644;-2.8139,.5089,1.6704;1.6727,-1.5836,-1.4212;-1.4457,-1.0358,-.0069;-.4345,-1.5532,.9952;-3.1453,.8973,-.973;-4.3347,-.0391,-.9795;4.2843,-.5973,.1799;1.0763,2.2115,-.8447;-2.3164,-1.6944,.0165;-1.0558,-1.0319,-1.0253;-.8918,-1.6627,1.979;-.0872,-2.5381,.6877;-3.4679,1.9356,-.8714;-2.553,.8327,-1.8889;-4.0563,-1.0647,-1.2185;-4.8513,-.0333,-.0195;-5.0475,.2894,-1.7371;5.2055,-.0201,.1483;4.4108,-1.5053,-.4102;4.0685,-.8648,1.2155;.8762,2.2318,.2276;.2851,2.7525,-1.3574;2.03,2.6993,-1.0447; 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 1628 GEPOL Volume 1666.9689 GEPOL Surface-area 896.8596 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1676.50391908 1329.21660282 -3005.72052190 -4953.72184713 1948.00132523 -0.03602174 -3348.38152004 1671.87760096 2.00276714 64.999976013666 64.999976013666 129.999952027333 -105.496133291061 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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152.7866 152.9046 153.3304 153.3866 154.0171 154.6638 154.8380 155.3558 155.8943 156.4477 156.5497 157.7893 158.0156 158.7665 160.3398 162.2963 162.5980 165.3814 166.8731 167.5590 168.7770 170.1014 173.5759 175.4947 175.6842 176.6353 176.6934 177.7313 180.8292 182.5052 183.3192 183.7943 184.2221 184.9446 185.3407 186.5907 187.6411 187.9803 188.6420 188.9299 189.4535 190.2729 190.8992 191.1114 191.2278 191.5666 192.6846 192.9749 194.8755 196.2949 198.2216 198.9634 200.8196 203.2092 210.0884 214.2998 231.7042 237.5731 247.9075 253.6059 255.8367 259.7751 261.4497 265.1605 458.1835 529.7832 566.3788 633.0177 634.6803 637.9087 641.8849 643.4594 645.8799 1192.2274 1193.6180 1200.5694 1202.0016 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 0.496662 -0.197451 0.843916 -0.349172 -0.344553 -0.689104 -0.610615 -0.206547 -0.103917 -0.113807 -0.272927 -0.112041 -0.135959 0.141600 0.121118 0.139008 0.132994 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