Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 28 29 30 31 32 Cl Cl S S P O O C 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 1 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.5046,1.4071,1.9919;-4.7063,-1.8571,-.8186;1.8592,-1.0577,-.7285;2.2194,1.2924,1.7189;1.6719,.9105,-.0807;.1538,1.3903,-.4564;2.3843,1.7338,-1.2496;1.9098,-1.9986,.8393;.5638,-2.2336,1.4938;-.4058,-3.0334,.6431;-.9592,.6071,-.5266;3.7349,2.2265,-1.1396;-1.8396,.5351,.5476;-1.2625,-.0665,-1.6998;4.7704,1.1459,-1.3225;-3.0001,-.2187,.4616;-2.4172,-.8225,-1.8012;-3.2716,-.8986,-.7132;2.6046,-1.4927,1.5086;2.3711,-2.9444,.5467;.7613,-2.77,2.4273;.1226,-1.2775,1.7844;-.647,-2.5203,-.2881;.0086,-4.01,.3853;-1.3414,-3.2048,1.1758;3.815,2.9781,-1.9238;3.8586,2.7306,-.1793;-.5948,.009,-2.5477;4.7593,.4206,-.5087;4.6379,.6145,-2.2649;5.7581,1.6092,-1.3365;-3.6749,-.2721,1.3049;-2.6399,-1.3465,-2.7201; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2186.3349447126 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 7.669e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.236 sec Total time needed 0.507 sec 17 17 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.5045,1.4071,1.9919;-4.7063,-1.8571,-.8186;1.8592,-1.0577,-.7285;2.2194,1.2924,1.7189;1.6719,.9105,-.0807;.1538,1.3903,-.4564;2.3843,1.7338,-1.2496;1.9098,-1.9986,.8393;.5638,-2.2336,1.4938;-.4058,-3.0334,.6431;-.9592,.6071,-.5266;3.7349,2.2265,-1.1396;-1.8395,.5351,.5476;-1.2625,-.0665,-1.6998;4.7704,1.1459,-1.3225;-3.0001,-.2187,.4616;-2.4172,-.8225,-1.8012;-3.2716,-.8986,-.7132;2.6046,-1.4927,1.5086;2.3711,-2.9444,.5467;.7613,-2.77,2.4273;.1226,-1.2775,1.7844;-.647,-2.5203,-.2881;.0086,-4.01,.3853;-1.3414,-3.2048,1.1758;3.815,2.9781,-1.9238;3.8586,2.7306,-.1793;-.5948,.009,-2.5477;4.7593,.4206,-.5087;4.6379,.6145,-2.2649;5.7581,1.6092,-1.3365;-3.6749,-.2721,1.3049;-2.6399,-1.3465,-2.7201; 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" 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.5046,1.4071,1.9919;-4.7063,-1.8571,-.8186;1.8592,-1.0577,-.7285;2.2194,1.2924,1.7189;1.6719,.9105,-.0807;.1538,1.3903,-.4564;2.3843,1.7338,-1.2496;1.9098,-1.9986,.8393;.5638,-2.2336,1.4938;-.4058,-3.0334,.6431;-.9592,.6071,-.5266;3.7349,2.2265,-1.1396;-1.8396,.5351,.5476;-1.2625,-.0665,-1.6998;4.7704,1.1459,-1.3225;-3.0001,-.2187,.4616;-2.4172,-.8225,-1.8012;-3.2716,-.8986,-.7132;2.6046,-1.4927,1.5086;2.3711,-2.9444,.5467;.7613,-2.77,2.4273;.1226,-1.2775,1.7844;-.647,-2.5203,-.2881;.0086,-4.01,.3853;-1.3414,-3.2048,1.1758;3.815,2.9781,-1.9238;3.8586,2.7306,-.1793;-.5948,.009,-2.5477;4.7593,.4206,-.5087;4.6379,.6145,-2.2649;5.7581,1.6092,-1.3365;-3.6749,-.2721,1.3049;-2.6399,-1.3465,-2.7201; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 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 1837 GEPOL Volume 2511.7796 GEPOL Surface-area 1238.8766 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2637.00673103 2186.33494471 -4823.34167574 -7984.73613290 3161.39445717 -0.01521838 -5268.02126105 2631.01453003 2.00227752 88.999970894585 88.999970894585 177.999941789171 -154.157195874788 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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21.3775 21.5904 21.6865 21.9228 22.1880 22.3348 22.5495 22.5826 23.0171 23.0264 23.2699 23.4777 23.6697 23.8357 24.1107 24.1892 24.4578 24.5552 24.8957 25.0416 25.1524 25.3426 25.6808 25.7387 25.8772 25.8987 26.3297 26.4428 26.4976 27.1059 27.2105 27.2905 27.5074 27.8078 27.8959 28.1857 28.2944 28.5602 29.0856 29.1184 29.2739 29.4680 29.6146 29.9916 30.0795 30.2804 30.6107 30.6700 30.9848 31.0931 31.3015 31.4721 31.6880 32.0657 32.1229 32.2017 32.4225 32.7180 32.7294 32.8012 33.2033 33.4802 33.6119 33.7217 34.0447 34.4769 34.6552 34.7580 34.9299 35.0546 35.3981 35.4765 35.7519 35.9160 36.1138 36.2021 36.5118 36.8416 37.1606 37.4511 37.5480 37.6215 37.9969 38.0039 38.3530 38.4577 38.5926 38.7945 38.8898 38.9597 39.1804 39.3299 39.6302 40.0221 40.3338 40.4575 40.6089 40.7970 40.9240 41.0838 41.3735 41.5767 41.6537 41.7706 42.0337 42.3362 42.4995 42.5937 42.8192 43.0163 43.0999 43.3925 43.5076 43.6826 43.8742 44.0206 44.1976 44.2200 44.3330 44.8104 44.9370 45.0865 45.2729 45.3069 45.5217 45.7229 45.9091 45.9545 46.1262 46.2156 46.4293 46.7895 46.9271 47.0988 47.3070 47.3716 47.5794 47.6390 47.6456 48.0215 48.2605 48.5319 48.6590 48.7056 48.8895 49.1301 49.5082 49.6693 49.9307 50.0676 50.3711 50.5759 50.8217 50.8530 51.1534 51.4753 51.6187 51.6425 52.1625 52.2176 52.4729 52.5666 52.5863 53.0391 53.4284 53.6370 53.8626 53.9563 54.2010 54.3876 55.0117 55.2637 55.3329 55.6882 55.7202 56.0287 56.3505 56.5281 56.6327 56.7981 57.2763 57.3334 57.6260 57.6981 57.9043 58.0623 58.4942 58.6421 58.9692 59.3450 59.3683 59.6150 59.7246 59.7811 60.1344 60.3198 60.4296 60.8416 61.0221 61.2416 61.4198 61.6595 61.8355 61.9546 62.5290 62.5960 63.1095 63.1165 63.3786 63.6710 63.8490 63.9743 64.4062 64.5892 64.8480 65.0582 65.2149 65.4752 65.5679 66.0136 66.0845 66.3736 66.6730 66.8491 67.0744 67.4892 67.7527 68.0970 68.3304 68.9335 69.1870 69.5126 69.9494 70.1611 70.2319 70.6660 70.9678 71.0651 71.6546 71.8612 72.1516 73.0668 73.1136 73.4157 73.8245 73.9784 74.1573 74.6732 74.9481 75.1896 75.2473 75.6234 75.9018 76.0952 76.7159 77.1985 77.5083 77.7051 78.1020 78.2530 78.4092 78.8184 79.1610 79.2154 79.4789 79.5606 80.0257 80.3161 80.5241 80.9056 80.9575 81.1420 81.2127 81.3088 81.5406 81.7072 81.9711 82.1081 82.5843 82.7113 82.8803 83.2451 83.2918 83.4782 83.6324 83.6792 84.0105 84.3134 84.5074 84.7414 85.0151 85.3277 85.4531 85.7382 86.1022 86.3216 86.5309 86.6207 86.7444 87.1031 87.1766 87.2948 87.8043 87.9478 88.1649 88.3520 88.5154 88.5832 88.8247 88.9282 89.1369 89.2251 89.5198 89.6532 89.8717 90.1326 90.4187 90.5798 90.6483 91.0340 91.1889 91.4747 91.9245 92.1353 92.2357 92.3831 93.0348 93.3011 93.4654 93.5769 93.6918 94.0466 94.2352 94.5663 94.7874 95.0264 95.4808 95.6712 96.2861 96.4069 96.7147 96.9066 97.3382 97.4557 97.9027 97.9895 98.1943 98.5688 98.7598 98.7663 98.8472 99.1680 99.4196 99.6807 99.8396 100.1118 100.2349 100.6390 100.8292 101.2883 101.5057 101.6525 102.1287 102.2922 102.5390 102.6077 102.8392 103.0363 103.7661 103.7805 104.0258 104.3870 104.8079 105.0471 105.3612 105.5273 105.7034 105.9933 106.3404 106.4313 106.6151 107.0744 107.5517 107.8941 108.0497 108.2925 108.3909 108.8416 109.3681 109.6727 109.7687 110.2017 110.3361 110.8373 110.9447 111.2328 111.3068 111.5207 111.8405 111.9036 112.4988 112.7093 112.9299 113.1154 113.2486 113.4416 113.5424 114.0361 114.3961 114.6055 114.6186 114.7158 114.9165 115.0880 115.3135 115.4568 115.7694 116.3825 116.8617 117.1941 117.3370 117.4704 117.7758 118.0815 118.2711 118.4518 118.6359 119.2064 119.3350 119.5293 119.6920 120.1467 120.3801 120.7622 121.1611 121.2880 121.4525 121.5688 121.8529 122.3542 122.6150 122.7117 123.0588 123.5649 123.9417 125.6022 126.0214 126.2497 126.3868 126.9016 127.1016 127.8288 128.2238 128.7882 129.0121 129.4875 129.6780 129.9621 130.5526 130.8186 131.4964 132.3699 132.6960 132.7612 133.2240 133.3462 133.6496 133.9015 134.1757 134.2071 134.6024 135.0429 135.3306 135.6071 136.7578 136.8269 137.3854 137.7161 138.3084 138.3770 139.4516 141.2200 141.6215 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