Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N C C C C C C C C 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 H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 306.2075999999998 AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.2037,.4973,.5307;1.7663,.9392,2.0576;-2.5181,2.5432,.0476;-2.1985,-1.8293,1.2382;-2.0588,.4443,.8846;3.5875,1.2657,-.4916;3.8217,-.0789,.1252;2.4017,.3677,-.1829;3.8612,2.4935,.3423;3.877,1.4804,-1.9578;4.3856,-1.2209,-.6196;1.4708,.6373,.9254;5.2763,-2.1096,-.1665;-.8123,.7021,1.5119;5.7441,-3.2342,-1.0414;5.8762,-2.0991,1.2067;-3.9508,.6457,-.4114;-3.8618,-.6365,-.0549;-5.0252,1.2235,-1.2547;-4.8346,-1.6946,-.4205;-5.8006,.0932,-1.9341;-6.1092,-1.0479,-.9657;-2.7946,1.3774,.1624;-2.6357,-.8153,.7603;4.0692,-.0372,1.1804;1.9388,-.0839,-1.0534;3.7686,2.3185,1.4118;3.1871,3.3096,.0734;4.8807,2.8381,.1572;4.9395,1.6795,-2.113;3.3216,2.3427,-2.3319;3.6062,.6264,-2.5774;4.0223,-1.3521,-1.6348;-.7949,1.7282,1.8786;-.6816,.0214,2.3529;5.5492,-4.2033,-.5735;6.8243,-3.1837,-1.2038;5.2578,-3.2296,-2.017;6.9623,-2.2078,1.1515;5.5124,-2.9484,1.7925;5.6671,-1.1938,1.7738;-5.689,1.8298,-.6298;-4.6019,1.9071,-1.9948;-4.3842,-2.3568,-1.1673;-5.0544,-2.3246,.4447;-6.7259,.4874,-2.3564;-5.213,-.292,-2.7725;-6.72,-1.8047,-1.46;-6.7024,-.6632,-.1312; 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 1451 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1094 ENuc 2028.7790453600 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 1.553e-05 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.247 sec Total time needed 0.528 sec 8 8 8 8 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 306.2075999999998 AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.2037,.4973,.5307;1.7663,.9392,2.0576;-2.5181,2.5432,.0476;-2.1985,-1.8293,1.2382;-2.0588,.4443,.8846;3.5875,1.2657,-.4916;3.8217,-.0789,.1252;2.4017,.3677,-.1829;3.8612,2.4935,.3423;3.877,1.4804,-1.9578;4.3856,-1.2209,-.6196;1.4708,.6373,.9254;5.2763,-2.1096,-.1665;-.8123,.7021,1.5119;5.7441,-3.2342,-1.0414;5.8762,-2.0991,1.2067;-3.9508,.6457,-.4114;-3.8618,-.6365,-.0549;-5.0252,1.2235,-1.2547;-4.8346,-1.6946,-.4205;-5.8006,.0932,-1.9341;-6.1092,-1.0479,-.9657;-2.7946,1.3774,.1624;-2.6357,-.8153,.7603;4.0692,-.0372,1.1804;1.9388,-.0839,-1.0534;3.7686,2.3185,1.4118;3.1871,3.3096,.0734;4.8807,2.8381,.1572;4.9395,1.6795,-2.113;3.3216,2.3427,-2.3319;3.6062,.6264,-2.5774;4.0223,-1.3521,-1.6348;-.7949,1.7282,1.8786;-.6816,.0214,2.3529;5.5492,-4.2033,-.5735;6.8243,-3.1837,-1.2038;5.2578,-3.2296,-2.017;6.9623,-2.2078,1.1515;5.5124,-2.9484,1.7925;5.6671,-1.1938,1.7738;-5.689,1.8298,-.6298;-4.6019,1.9071,-1.9948;-4.3842,-2.3568,-1.1673;-5.0544,-2.3246,.4447;-6.7259,.4874,-2.3564;-5.213,-.292,-2.7725;-6.72,-1.8047,-1.46;-6.7024,-.6632,-.1312; 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" 306.2075999999998 AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.2037,.4973,.5307;1.7663,.9392,2.0576;-2.5181,2.5432,.0476;-2.1985,-1.8293,1.2382;-2.0588,.4443,.8846;3.5875,1.2657,-.4916;3.8217,-.0789,.1252;2.4017,.3677,-.1829;3.8612,2.4935,.3423;3.877,1.4804,-1.9578;4.3856,-1.2209,-.6196;1.4708,.6373,.9254;5.2763,-2.1096,-.1665;-.8123,.7021,1.5119;5.7441,-3.2342,-1.0414;5.8762,-2.0991,1.2067;-3.9508,.6457,-.4114;-3.8618,-.6365,-.0549;-5.0252,1.2235,-1.2547;-4.8346,-1.6946,-.4205;-5.8006,.0932,-1.9341;-6.1092,-1.0479,-.9657;-2.7946,1.3774,.1624;-2.6357,-.8153,.7603;4.0692,-.0372,1.1804;1.9388,-.0839,-1.0534;3.7686,2.3185,1.4118;3.1871,3.3096,.0734;4.8807,2.8381,.1572;4.9395,1.6795,-2.113;3.3216,2.3427,-2.3319;3.6062,.6264,-2.5774;4.0223,-1.3521,-1.6348;-.7949,1.7282,1.8786;-.6816,.0214,2.3529;5.5492,-4.2033,-.5735;6.8243,-3.1837,-1.2038;5.2578,-3.2296,-2.017;6.9623,-2.2078,1.1515;5.5124,-2.9484,1.7925;5.6671,-1.1938,1.7738;-5.689,1.8298,-.6298;-4.6019,1.9071,-1.9948;-4.3842,-2.3568,-1.1673;-5.0544,-2.3246,.4447;-6.7259,.4874,-2.3564;-5.213,-.292,-2.7725;-6.72,-1.8047,-1.46;-6.7024,-.6632,-.1312; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2902 GEPOL Volume 2298.0547 GEPOL Surface-area 1360.7836 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1094.88174191 2028.77904536 -3123.66078727 -5519.60754387 2395.94675660 -0.03052355 -2184.92215115 1090.04040924 2.00444142 89.000107527177 89.000107527177 178.000215054354 -105.970120635564 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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53.6652 53.7155 54.0127 54.1814 54.7657 55.3728 55.5203 56.3152 56.3860 56.5096 56.6861 57.0327 57.0993 57.4233 57.7735 57.9837 58.2096 58.3853 58.6064 58.9544 59.3032 59.3811 59.9658 60.0161 60.4050 60.6208 60.7798 61.0020 61.3007 61.5844 61.6557 62.0494 62.2227 62.4401 62.6223 62.8507 62.8922 63.1597 63.4261 63.6522 64.0902 64.5418 64.6581 64.8883 65.1871 65.5793 65.8985 65.9842 66.2432 67.0267 67.1759 67.4373 67.6356 67.7586 67.9571 68.3458 68.4879 69.0987 69.3022 69.6218 69.8929 70.1561 70.3528 70.4839 70.6409 70.8790 70.9910 71.1805 71.4802 71.7077 71.8723 72.1777 72.4089 72.4373 72.6383 72.6742 72.9354 73.2508 73.4541 73.5457 73.6787 73.9639 74.1607 74.7018 74.7995 75.0442 75.1384 75.2678 75.3635 75.6003 75.6866 75.7184 75.8207 76.2732 76.7356 76.8191 77.0806 77.1824 77.3780 77.5575 77.7881 77.8563 77.9690 78.1114 78.4361 78.6391 78.7734 78.8556 78.9288 79.0180 79.1208 79.2641 79.3630 79.4425 79.5495 79.8034 79.8890 80.0578 80.2512 80.3382 80.5689 80.7291 80.8353 81.1114 81.1806 81.2285 81.3642 81.5338 81.6974 81.9424 82.0839 82.1349 82.3076 82.3785 82.7209 82.7327 82.8999 83.0905 83.1345 83.3545 83.5044 83.6787 83.9219 84.1232 84.1919 84.2785 84.4171 84.4911 84.7814 84.8860 85.0096 85.1591 85.1996 85.4471 85.4988 85.6026 85.8082 85.8750 85.9299 86.0287 86.2908 86.3577 86.4076 86.5903 86.7100 86.7922 87.0320 87.2561 87.3367 87.4641 87.5933 87.6459 87.8098 87.9507 88.2969 88.3203 88.4754 88.5339 88.7087 88.8175 88.8720 89.0825 89.1527 89.3337 89.4563 89.5542 89.5590 89.9365 89.9770 90.1077 90.2060 90.5886 90.7198 90.8770 90.9385 91.1324 91.2695 91.3240 91.7505 91.8530 91.9034 92.0296 92.1523 92.1997 92.5659 92.6536 92.7484 92.9072 93.1060 93.2444 93.3646 93.4966 93.5654 93.7669 93.8829 93.9133 94.2005 94.3988 94.5117 94.5512 94.7013 94.7507 94.8709 94.9740 95.1164 95.2094 95.3234 95.4500 95.6241 95.9539 96.2318 96.3137 96.4823 96.5754 96.7135 97.1124 97.1212 97.2885 97.4354 97.5173 97.6575 97.7808 97.9656 98.0523 98.3108 98.4105 98.5895 98.7061 98.8350 98.9876 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