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 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 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 3 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.012,-.6964,1.1078;-1.3055,1.1282,1.056;4.1235,-1.3405,3.018;-3.5379,-.7494,.0007;-2.7565,-.4497,-1.2406;-2.0335,-.9199,.0279;-4.2319,.3541,.7603;-4.3142,-2.0455,.0175;-2.5899,.9074,-1.7936;-1.1243,-.0319,.772;-2.7043,1.2061,-3.0921;1.0233,-.0218,1.8256;-2.5105,2.6092,-3.5793;-3.0204,.1842,-4.1522;1.7354,-.9983,2.7507;2.092,.4747,.8818;3.3077,.0423,1.2478;3.1992,-.8342,2.4192;1.7573,1.3543,-.2631;4.6248,.3631,.6056;4.7525,-.2221,-.7234;4.8353,-.6996,-1.8233;-2.7896,-1.234,-1.9894;-1.6864,-1.9454,-.0166;-4.2953,.1113,1.8228;-3.7584,1.3268,.6704;-5.2535,.4543,.3881;-4.4653,-2.3982,1.0401;-5.2985,-1.9083,-.4351;-3.8037,-2.8364,-.5339;-2.3656,1.7136,-1.1057;.6048,.8201,2.3819;1.4378,-2.0301,2.5484;1.5479,-.8065,3.8076;-3.4122,2.9822,-4.0731;-2.2593,3.2968,-2.7714;-1.7113,2.6585,-4.3242;-3.2256,.6622,-5.1103;-2.1876,-.5047,-4.3137;-3.8929,-.4209,-3.9013;1.1535,.8179,-.9998;2.6446,1.725,-.7729;1.1667,2.2108,.066;4.7561,1.4462,.534;5.4381,.0002,1.2387;4.9128,-1.1275,-2.7974; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1769.6346926697 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 1.461e-05 Time for diagonalization 0.497 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.257 sec Total time needed 0.762 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 1 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.012,-.6964,1.1078;-1.3055,1.1282,1.056;4.1235,-1.3405,3.018;-3.5379,-.7494,.0007;-2.7565,-.4497,-1.2406;-2.0335,-.9199,.0279;-4.2319,.3541,.7603;-4.3142,-2.0455,.0175;-2.5899,.9074,-1.7936;-1.1243,-.0319,.772;-2.7043,1.2061,-3.0921;1.0233,-.0218,1.8256;-2.5105,2.6092,-3.5793;-3.0204,.1842,-4.1522;1.7354,-.9983,2.7507;2.092,.4747,.8818;3.3077,.0423,1.2478;3.1992,-.8342,2.4192;1.7574,1.3543,-.2631;4.6248,.3631,.6056;4.7525,-.2221,-.7234;4.8353,-.6996,-1.8233;-2.7896,-1.234,-1.9894;-1.6863,-1.9454,-.0166;-4.2953,.1113,1.8228;-3.7584,1.3268,.6704;-5.2535,.4543,.3881;-4.4653,-2.3982,1.0401;-5.2985,-1.9083,-.4351;-3.8037,-2.8364,-.5339;-2.3656,1.7136,-1.1057;.6048,.8201,2.3819;1.4378,-2.0301,2.5484;1.5479,-.8065,3.8076;-3.4122,2.9822,-4.0731;-2.2593,3.2968,-2.7714;-1.7113,2.6585,-4.3242;-3.2256,.6622,-5.1103;-2.1876,-.5047,-4.3137;-3.8929,-.4209,-3.9013;1.1535,.8179,-.9998;2.6446,1.725,-.7729;1.1667,2.2108,.066;4.7561,1.4462,.534;5.4381,.0002,1.2387;4.9128,-1.1275,-2.7974; 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.012,-.6964,1.1078;-1.3055,1.1282,1.056;4.1235,-1.3405,3.018;-3.5379,-.7494,.0007;-2.7565,-.4497,-1.2406;-2.0335,-.9199,.0279;-4.2319,.3541,.7603;-4.3142,-2.0455,.0175;-2.5899,.9074,-1.7936;-1.1243,-.0319,.772;-2.7043,1.2061,-3.0921;1.0233,-.0218,1.8256;-2.5105,2.6092,-3.5793;-3.0204,.1842,-4.1522;1.7354,-.9983,2.7507;2.092,.4747,.8818;3.3077,.0423,1.2478;3.1992,-.8342,2.4192;1.7573,1.3543,-.2631;4.6248,.3631,.6056;4.7525,-.2221,-.7234;4.8353,-.6996,-1.8233;-2.7896,-1.234,-1.9894;-1.6864,-1.9454,-.0166;-4.2953,.1113,1.8228;-3.7584,1.3268,.6704;-5.2535,.4543,.3881;-4.4653,-2.3982,1.0401;-5.2985,-1.9083,-.4351;-3.8037,-2.8364,-.5339;-2.3656,1.7136,-1.1057;.6048,.8201,2.3819;1.4378,-2.0301,2.5484;1.5479,-.8065,3.8076;-3.4122,2.9822,-4.0731;-2.2593,3.2968,-2.7714;-1.7113,2.6585,-4.3242;-3.2256,.6622,-5.1103;-2.1876,-.5047,-4.3137;-3.8929,-.4209,-3.9013;1.1535,.8179,-.9998;2.6446,1.725,-.7729;1.1667,2.2108,.066;4.7561,1.4462,.534;5.4381,.0002,1.2387;4.9128,-1.1275,-2.7974; 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 2768 GEPOL Volume 2201.0292 GEPOL Surface-area 1304.3342 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -964.16974953 1769.63469267 -2733.80444219 -4824.12583203 2090.32138983 -0.03013855 -1923.92883822 959.75908870 2.00459559 80.999944408409 80.999944408409 161.999888816817 -94.694434611527 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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84.4242 84.6423 84.7339 84.8245 84.9631 85.1471 85.2407 85.3500 85.3712 85.6317 85.8361 86.0406 86.1515 86.2027 86.3195 86.3898 86.6016 86.7559 86.9572 87.0974 87.1579 87.2869 87.3943 87.4188 87.6177 87.8822 87.9714 88.1845 88.4787 88.6063 88.8305 89.0393 89.1330 89.2541 89.4122 89.6112 89.7656 89.9851 90.1518 90.3030 90.4675 90.6747 90.7573 90.7712 90.9598 91.1002 91.2387 91.3837 91.5021 91.5925 91.9189 92.0885 92.2018 92.3897 92.6015 92.6569 92.8745 93.0465 93.2763 93.3729 93.4846 93.6649 93.7091 93.7577 94.1345 94.2286 94.3120 94.5833 94.6326 94.8720 94.9284 95.0420 95.1428 95.3279 95.4779 95.6824 95.7823 96.0594 96.2565 96.4094 96.5589 96.6381 96.8772 96.9289 96.9927 97.1551 97.2634 97.6787 97.7529 97.9920 98.0686 98.2016 98.4762 98.4920 98.6752 98.9009 99.0797 99.2364 99.3406 99.4999 99.5911 99.6854 99.9808 100.1094 100.1832 100.2307 100.4114 100.5992 100.7226 100.8831 101.0566 101.1406 101.2482 101.5026 101.7111 101.8666 102.1275 102.3637 102.6548 102.8117 102.9903 103.1947 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