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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O 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 H 1 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.3814,-.0993,-1.035;.5057,1.9539,-1.1889;-4.8247,-1.3645,-1.0863;3.0757,.364,-2.0539;3.1731,.7328,-.6157;1.9227,.0269,-1.1178;2.946,1.4609,-3.0814;3.8452,-.8329,-2.5596;4.0908,.0498,.331;.6433,.7547,-1.1254;3.8868,-.0604,1.6462;-1.7212,.399,-.9976;4.8856,-.7347,2.5359;2.6659,.4634,2.3379;-2.6511,-.5278,-1.7674;-2.2511,.3938,.4141;-3.4358,-.2326,.4983;-3.7937,-.7876,-.8126;-1.5058,1.0478,1.5167;-4.2923,-.3992,1.7149;-3.727,-1.4217,2.6559;-3.3992,-1.182,3.9194;3.0107,1.7897,-.4166;1.8358,-1.0244,-.8684;3.9401,1.7548,-3.4246;2.386,1.1214,-3.9551;2.4607,2.3541,-2.6956;3.3783,-1.2327,-3.4618;4.8696,-.5543,-2.8161;3.8934,-1.642,-1.8306;5.0063,-.3617,-.0849;-1.7511,1.4149,-1.3982;5.2563,-.0489,3.3022;4.4333,-1.576,3.068;5.7438,-1.1111,1.9791;2.942,1.1627,3.1315;1.9765,.9764,1.6689;2.1201,-.3503,2.8234;-2.1604,-1.4773,-1.9965;-3.0061,-.1069,-2.7082;-1.0835,2.0025,1.2014;-.6706,.419,1.8381;-2.135,1.2201,2.388;-4.4063,.5567,2.2315;-5.2934,-.7082,1.4011;-3.5828,-2.4177,2.2468;-2.9975,-1.9602,4.5561;-3.5279,-.2039,4.3695; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1809.5230767427 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 1.838e-05 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.337 sec Total time needed 0.733 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.3814,-.0993,-1.035;.5057,1.9539,-1.1889;-4.8247,-1.3645,-1.0863;3.0757,.364,-2.0539;3.1731,.7328,-.6157;1.9227,.0269,-1.1178;2.946,1.4609,-3.0814;3.8452,-.8329,-2.5596;4.0908,.0498,.331;.6433,.7547,-1.1254;3.8868,-.0604,1.6462;-1.7212,.399,-.9976;4.8856,-.7347,2.5359;2.6659,.4634,2.3379;-2.6511,-.5278,-1.7674;-2.2511,.3938,.4141;-3.4358,-.2326,.4983;-3.7937,-.7876,-.8126;-1.5058,1.0478,1.5167;-4.2923,-.3992,1.7149;-3.727,-1.4217,2.6559;-3.3992,-1.182,3.9194;3.0107,1.7897,-.4166;1.8358,-1.0244,-.8684;3.9401,1.7548,-3.4246;2.386,1.1214,-3.9551;2.4607,2.3541,-2.6956;3.3783,-1.2327,-3.4618;4.8696,-.5543,-2.8161;3.8934,-1.642,-1.8306;5.0063,-.3617,-.0849;-1.7511,1.4149,-1.3982;5.2563,-.0489,3.3022;4.4333,-1.576,3.068;5.7438,-1.1111,1.9791;2.942,1.1627,3.1315;1.9765,.9764,1.6689;2.1201,-.3503,2.8234;-2.1604,-1.4773,-1.9965;-3.0061,-.1069,-2.7082;-1.0835,2.0025,1.2014;-.6706,.419,1.8381;-2.135,1.2201,2.388;-4.4063,.5567,2.2315;-5.2934,-.7082,1.4011;-3.5828,-2.4177,2.2468;-2.9975,-1.9602,4.5561;-3.5279,-.2039,4.3695; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.3814,-.0993,-1.035;.5057,1.9539,-1.1889;-4.8247,-1.3645,-1.0863;3.0757,.364,-2.0539;3.1731,.7328,-.6157;1.9227,.0269,-1.1178;2.946,1.4609,-3.0814;3.8452,-.8329,-2.5596;4.0908,.0498,.331;.6433,.7547,-1.1254;3.8868,-.0604,1.6462;-1.7212,.399,-.9976;4.8856,-.7347,2.5359;2.6659,.4634,2.3379;-2.6511,-.5278,-1.7674;-2.2511,.3938,.4141;-3.4358,-.2326,.4983;-3.7937,-.7876,-.8126;-1.5058,1.0478,1.5167;-4.2923,-.3992,1.7149;-3.727,-1.4217,2.6559;-3.3992,-1.182,3.9194;3.0107,1.7897,-.4166;1.8358,-1.0244,-.8684;3.9401,1.7548,-3.4246;2.386,1.1214,-3.9551;2.4607,2.3541,-2.6956;3.3783,-1.2327,-3.4618;4.8696,-.5543,-2.8161;3.8934,-1.642,-1.8306;5.0063,-.3617,-.0849;-1.7511,1.4149,-1.3982;5.2563,-.0489,3.3022;4.4333,-1.576,3.068;5.7438,-1.1111,1.9791;2.942,1.1627,3.1315;1.9765,.9764,1.6689;2.1201,-.3503,2.8234;-2.1604,-1.4773,-1.9965;-3.0061,-.1069,-2.7082;-1.0835,2.0025,1.2014;-.6706,.419,1.8381;-2.135,1.2201,2.388;-4.4063,.5567,2.2315;-5.2934,-.7082,1.4011;-3.5828,-2.4177,2.2468;-2.9975,-1.9602,4.5561;-3.5279,-.2039,4.3695; 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 2885 GEPOL Volume 2242.9436 GEPOL Surface-area 1337.1476 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42771159 1809.52307674 -2774.95078833 -4905.00536638 2130.05457805 -0.02696037 -1926.41672450 960.98901291 2.00461889 81.999903154533 81.999903154533 163.999806309065 -95.136118750880 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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29.1686 29.2332 29.3151 29.4464 29.5295 29.6138 29.7460 29.8488 30.1372 30.2713 30.3925 30.5668 30.6112 30.7324 30.7969 31.0126 31.0829 31.3190 31.3983 31.6156 31.7742 31.8672 32.0108 32.1165 32.1681 32.3371 32.5186 32.5430 32.7801 32.8057 32.9336 32.9886 33.0871 33.3738 33.4831 33.5246 33.8087 33.8522 33.8927 34.0109 34.2135 34.4312 34.8365 34.9086 35.1981 35.2426 35.5136 35.6368 35.7918 35.8808 36.0819 36.1863 36.2961 36.5717 36.6329 36.7181 36.9291 37.0394 37.0762 37.3861 37.5083 37.7841 37.8163 38.0026 38.1496 38.3167 38.3989 38.4539 38.5931 38.7601 38.9926 39.0226 39.1995 39.5725 39.6249 39.8084 40.0137 40.0813 40.4307 40.5283 40.5635 40.8048 40.8873 41.0688 41.1889 41.2219 41.5393 41.6397 41.7758 41.8574 41.9654 42.0783 42.2006 42.3254 42.4934 42.6084 42.6899 42.7371 42.8414 42.9183 42.9730 43.0408 43.2694 43.3704 43.6005 43.6272 43.6737 43.8231 43.8786 44.1174 44.2574 44.3817 44.4384 44.5702 44.7312 44.7967 44.9284 45.1041 45.2457 45.4025 45.4096 45.7022 45.7720 45.7828 45.9436 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95.2609 95.5958 95.6479 95.7209 95.9893 96.0525 96.2250 96.4081 96.6796 96.7566 96.9018 97.1342 97.1665 97.3093 97.4947 97.5243 97.8090 98.0543 98.0928 98.2869 98.3956 98.6224 98.7105 98.8496 98.9689 99.0635 99.2260 99.3893 99.4682 99.6468 99.7831 99.8487 99.9945 100.2251 100.2989 100.6989 100.8412 100.9451 101.0743 101.1296 101.3397 101.4344 101.5888 102.0593 102.1128 102.1921 102.4300 102.4597 102.6319 102.8817 103.0074 103.1782 103.3298 103.6819 103.7682 103.9077 104.0627 104.1054 104.2229 104.4527 104.5310 105.1096 105.3065 105.5628 105.7362 105.8322 105.9515 106.1018 106.1959 106.3768 106.5672 106.8407 106.9838 107.0639 107.3711 107.7702 107.7975 107.9244 108.0525 108.1908 108.4282 108.5268 108.6919 108.7869 109.0187 109.0940 109.3370 109.5211 109.5572 109.8546 109.9549 109.9688 110.0952 110.2757 110.3388 110.4473 110.7091 110.8492 110.8758 111.1417 111.2944 111.4465 111.5539 111.8524 111.9654 111.9937 112.1872 112.2055 112.3601 112.4977 112.8047 112.8651 112.9299 113.0523 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