Orca 5.0.2 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 S O N 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 H H H H 1 2 3 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 5 5 5 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.0591,-1.1112,.7638;-.8574,1.5084,.9781;1.1165,.4137,.7393;1.8325,-.8116,.417;1.9065,1.6242,.9369;1.8486,-1.1647,-1.0672;2.4859,2.2229,-.3379;-.225,.479,.8224;2.5615,-2.4843,-1.3131;1.4415,2.6486,-1.3566;-2.7883,-.5752,.8822;-3.405,-.1609,-.444;-3.5459,-1.3088,-1.4296;1.4259,-1.6458,.997;2.8562,-.6868,.7746;2.7193,1.3747,1.6234;1.2875,2.3635,1.4424;.8251,-1.2243,-1.4444;2.3419,-.3684,-1.6285;3.0811,3.0898,-.0376;3.1913,1.5228,-.7931;2.0595,-3.3103,-.8053;2.5885,-2.7226,-2.3769;3.5937,-2.457,-.958;1.9155,3.0874,-2.2357;.8387,1.8069,-1.7027;.7612,3.3957,-.9442;-2.8524,.2198,1.624;-3.3148,-1.4378,1.2963;-4.3931,.2558,-.2274;-2.8227,.6502,-.8862;-2.5767,-1.7364,-1.6928;-4.1606,-2.1114,-1.0163;-4.0179,-.9773,-2.3552; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 991.4934774915 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 8.067e-05 Time for diagonalization 0.183 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.280 sec 16 8 7 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 1 1 1 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.0591,-1.1112,.7638;-.8574,1.5084,.9781;1.1165,.4137,.7393;1.8325,-.8116,.417;1.9065,1.6242,.9369;1.8486,-1.1647,-1.0672;2.4859,2.2229,-.3379;-.225,.479,.8224;2.5615,-2.4843,-1.3131;1.4415,2.6486,-1.3566;-2.7883,-.5752,.8822;-3.405,-.1609,-.444;-3.5459,-1.3088,-1.4296;1.4259,-1.6458,.997;2.8562,-.6868,.7746;2.7193,1.3747,1.6234;1.2875,2.3635,1.4424;.8251,-1.2243,-1.4444;2.3419,-.3684,-1.6285;3.0811,3.0898,-.0376;3.1913,1.5228,-.7931;2.0595,-3.3103,-.8053;2.5885,-2.7226,-2.3769;3.5937,-2.457,-.958;1.9155,3.0874,-2.2357;.8387,1.8069,-1.7027;.7612,3.3957,-.9442;-2.8524,.2198,1.624;-3.3148,-1.4378,1.2963;-4.3931,.2558,-.2274;-2.8227,.6502,-.8862;-2.5767,-1.7364,-1.6928;-4.1606,-2.1114,-1.0163;-4.0179,-.9773,-2.3552; 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" 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.0591,-1.1112,.7638;-.8574,1.5084,.9781;1.1165,.4137,.7393;1.8325,-.8116,.417;1.9065,1.6242,.9369;1.8486,-1.1647,-1.0672;2.4859,2.2229,-.3379;-.225,.479,.8224;2.5615,-2.4843,-1.3131;1.4415,2.6486,-1.3566;-2.7883,-.5752,.8822;-3.405,-.1609,-.444;-3.5459,-1.3088,-1.4296;1.4259,-1.6458,.997;2.8562,-.6868,.7746;2.7193,1.3747,1.6234;1.2875,2.3635,1.4424;.8251,-1.2243,-1.4444;2.3419,-.3684,-1.6285;3.0811,3.0898,-.0376;3.1913,1.5228,-.7931;2.0595,-3.3103,-.8053;2.5885,-2.7226,-2.3769;3.5937,-2.457,-.958;1.9155,3.0874,-2.2357;.8387,1.8069,-1.7027;.7612,3.3957,-.9442;-2.8524,.2198,1.624;-3.3148,-1.4378,1.2963;-4.3931,.2558,-.2274;-2.8227,.6502,-.8862;-2.5767,-1.7364,-1.6928;-4.1606,-2.1114,-1.0163;-4.0179,-.9773,-2.3552; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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! ( 0.0s) GEPOL surface points 1975 GEPOL Volume 1633.1949 GEPOL Surface-area 942.9201 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.99316732 991.49347749 -1913.48664481 -3228.98335643 1315.49671162 -0.01583215 -1840.74128167 918.74811435 2.00353204 56.000146967110 56.000146967110 112.000293934220 -71.977488996987 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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81.4558 81.5496 81.7602 82.0334 82.0510 82.2669 82.6293 82.9606 83.4746 83.9293 84.2643 84.4223 84.9051 85.1069 85.2250 85.5225 85.7974 86.0600 86.1879 86.2889 86.3710 86.5556 86.7378 86.8550 86.8849 87.2575 87.3543 87.5063 87.8470 87.9620 88.0659 88.2032 88.3972 88.7412 88.8395 88.8879 89.0417 89.2503 89.5460 89.7631 89.8586 90.0970 90.1025 90.2102 90.6998 90.8459 90.9839 91.4503 91.6361 91.8686 91.8767 92.1548 92.3691 92.5986 92.8553 93.0313 93.5354 93.8590 94.0117 94.3110 94.5520 94.9855 95.1521 95.4478 95.9135 96.1419 96.7038 96.9276 97.1420 97.3762 97.4653 97.7210 97.9015 98.4548 98.4916 98.8748 99.1691 99.4436 99.6051 99.9958 100.1593 100.5219 100.8591 100.9052 101.2274 101.2783 101.6283 101.7308 101.9175 102.2158 102.4310 102.5495 102.7118 102.9243 103.0123 103.4004 103.5574 103.8741 104.0581 104.3944 104.6667 104.9580 105.1199 105.4187 105.5069 105.8206 106.2884 106.7800 107.1316 107.2339 107.6358 107.7994 108.0301 108.2096 108.3456 108.5997 108.8427 109.1707 109.4215 109.5553 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