Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.0773,-2.8452,-.2179;-4.2583,-1.2174,.7425;1.0085,.8892,.2369;1.9684,1.8561,-.4462;-.2415,.6056,-.5868;3.1672,2.2523,.4124;-1.191,-.3627,.1051;4.0938,1.1054,.8096;-2.45,-.6327,-.727;4.7398,.3994,-.3735;-3.3716,-1.5663,.0007;1.5155,-.0574,.4494;.7149,1.3004,1.2093;2.3101,1.4238,-1.3924;1.4219,2.7653,-.7167;-.766,1.5451,-.7909;.0459,.1975,-1.5616;3.7528,3.0058,-.1245;2.8031,2.7456,1.3196;-1.482,.0443,1.0778;-.6721,-1.305,.302;3.5527,.3759,1.4192;4.8789,1.5056,1.4574;-2.1702,-1.0545,-1.6943;-2.9799,.3036,-.9077;5.4646,-.3456,-.0408;5.2696,1.107,-1.0153;4.0076,-.1199,-.9939;-3.6593,-3.4156,.3082; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 606.9952580540 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 4.066e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.186 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.0773,-2.8452,-.2179;-4.2582,-1.2174,.7425;1.0085,.8892,.2369;1.9684,1.8561,-.4462;-.2415,.6056,-.5868;3.1672,2.2523,.4124;-1.191,-.3627,.1051;4.0938,1.1054,.8096;-2.45,-.6327,-.727;4.7398,.3994,-.3735;-3.3716,-1.5663,.0007;1.5155,-.0574,.4494;.7149,1.3004,1.2093;2.3101,1.4238,-1.3924;1.4219,2.7653,-.7167;-.766,1.5451,-.7909;.0459,.1975,-1.5616;3.7528,3.0058,-.1245;2.8031,2.7456,1.3196;-1.482,.0443,1.0778;-.6721,-1.305,.302;3.5527,.3759,1.4192;4.8789,1.5056,1.4574;-2.1702,-1.0545,-1.6943;-2.9799,.3036,-.9077;5.4646,-.3456,-.0408;5.2696,1.107,-1.0153;4.0076,-.1199,-.9939;-3.6593,-3.4156,.3082; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.0773,-2.8452,-.2179;-4.2583,-1.2174,.7425;1.0085,.8892,.2369;1.9684,1.8561,-.4462;-.2415,.6056,-.5868;3.1672,2.2523,.4124;-1.191,-.3627,.1051;4.0938,1.1054,.8096;-2.45,-.6327,-.727;4.7398,.3994,-.3735;-3.3716,-1.5663,.0007;1.5155,-.0574,.4494;.7149,1.3004,1.2093;2.3101,1.4238,-1.3924;1.4219,2.7653,-.7167;-.766,1.5451,-.7909;.0459,.1975,-1.5616;3.7528,3.0058,-.1245;2.8031,2.7456,1.3196;-1.482,.0443,1.0778;-.6721,-1.305,.302;3.5527,.3759,1.4192;4.8789,1.5056,1.4574;-2.1702,-1.0545,-1.6943;-2.9799,.3036,-.9077;5.4646,-.3456,-.0408;5.2696,1.107,-1.0153;4.0076,-.1199,-.9939;-3.6593,-3.4156,.3082; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 1814 GEPOL Volume 1239.4343 GEPOL Surface-area 801.4289 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -504.35803061 606.99525805 -1111.35328867 -1886.77030776 775.41701909 -0.01731050 -1006.30904315 501.95101254 2.00479532 44.000042823622 44.000042823622 88.000085647244 -49.760557902779 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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74.9160 75.1204 75.6126 76.0090 76.1540 76.6546 76.8823 77.6392 77.9471 78.5372 78.7456 78.9126 79.2529 79.5464 79.9908 80.5082 80.7636 80.9256 81.1420 81.2006 81.3448 81.5453 81.6185 82.0137 82.2214 82.5825 82.8723 83.4684 84.1497 84.2059 84.5754 84.7622 84.8844 85.2658 85.4934 86.1011 86.3494 86.3905 86.7169 86.9885 87.0306 87.2035 87.6943 87.9978 88.1555 88.2501 88.5024 88.8294 88.9883 89.0823 89.1768 89.3040 89.4503 89.6733 89.8481 89.9986 90.2016 90.4442 90.7605 90.9593 91.1649 91.1938 91.3897 91.7202 91.8177 92.1337 92.2380 92.4670 92.8650 92.9160 93.1757 93.5138 93.8545 94.4153 94.8569 95.1243 95.4672 95.9243 96.6697 96.7901 97.0448 97.3021 97.9222 98.1478 98.3040 99.0708 99.4458 99.5179 99.8770 100.2603 100.3266 100.6712 100.8314 101.1645 101.3121 101.6273 101.8673 102.0577 102.4662 102.9324 103.3795 103.5175 103.9278 103.9951 104.2359 104.3887 104.8035 105.1641 105.5585 106.0423 106.2508 106.7244 106.9496 107.1847 107.2655 107.4787 107.8172 108.1788 108.6447 108.8181 109.1100 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0.070980 0.092142 0.088243 0.091191 0.081128 0.078419 0.252803 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 O O 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 8.3002 8.4565 6.1149 6.1354 6.1237 6.1465 6.1350 6.1169 6.0956 6.2739 5.6162 0.9383 0.9368 0.9317 0.9257 0.9362 0.9355 0.9249 0.9311 0.9207 0.9206 0.9387 0.9290 0.9079 0.9118 0.9088 0.9189 0.9216 0.7472 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3002 -0.4565 -0.1149 -0.1354 -0.1237 -0.1465 -0.1350 -0.1169 -0.0956 -0.2739 0.3838 0.0617 0.0632 0.0683 0.0743 0.0638 0.0645 0.0751 0.0689 0.0793 0.0794 0.0613 0.0710 0.0921 0.0882 0.0912 0.0811 0.0784 0.2528 2.1696 2.0349 3.8666 3.8767 3.8950 3.9016 3.8868 3.8768 3.8252 3.9289 4.2248 1.0078 1.0096 1.0020 1.0116 1.0108 1.0094 1.0074 1.0103 1.0156 1.0176 1.0025 1.0075 1.0216 1.0239 1.0048 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