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:-2.5185,-1.9125,-1.2934;-2.0999,-2.5553,.7983;.1483,1.9171,-.2615;1.581,1.9954,.2581;-.6587,.7423,.2805;2.4564,.8047,-.1154;-2.1107,.7805,-.1803;3.9006,.9595,.3461;-2.9691,-.3445,.4024;4.7694,-.2363,-.0136;-2.4851,-1.7143,.0226;-.3685,2.8474,-.0044;.1609,1.8726,-1.356;2.0426,2.909,-.1307;1.5659,2.1073,1.3478;-.1962,-.1993,-.0317;-.6248,.7499,1.3757;2.0445,-.1138,.3144;2.4361,.666,-1.2026;-2.1567,.7582,-1.2721;-2.5621,1.7288,.1223;3.9196,1.1101,1.4301;4.3276,1.8668,-.0926;-3.9995,-.2335,.053;-2.985,-.2811,1.4906;4.8052,-.3918,-1.0939;4.3875,-1.1549,.4367;5.7962,-.1056,.332;-2.1881,-2.7996,-1.5037; 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 620.3747000614 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 5.377e-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 0.059 sec Total time needed 0.182 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:-2.5185,-1.9125,-1.2934;-2.0999,-2.5553,.7983;.1483,1.9171,-.2615;1.581,1.9954,.2581;-.6587,.7423,.2805;2.4564,.8047,-.1154;-2.1107,.7805,-.1803;3.9006,.9595,.3461;-2.9691,-.3445,.4024;4.7694,-.2363,-.0136;-2.4851,-1.7143,.0226;-.3685,2.8474,-.0044;.1609,1.8726,-1.356;2.0426,2.909,-.1307;1.5659,2.1073,1.3478;-.1962,-.1993,-.0317;-.6248,.7499,1.3757;2.0445,-.1138,.3144;2.4361,.666,-1.2026;-2.1567,.7582,-1.2721;-2.5621,1.7288,.1223;3.9196,1.1101,1.4301;4.3276,1.8668,-.0926;-3.9995,-.2335,.053;-2.985,-.2811,1.4906;4.8052,-.3918,-1.0939;4.3875,-1.1549,.4367;5.7962,-.1056,.332;-2.1881,-2.7996,-1.5037; 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:-2.5185,-1.9125,-1.2934;-2.0999,-2.5553,.7983;.1483,1.9171,-.2615;1.581,1.9954,.2581;-.6587,.7423,.2805;2.4564,.8047,-.1154;-2.1107,.7805,-.1803;3.9006,.9595,.3461;-2.9691,-.3445,.4024;4.7694,-.2363,-.0136;-2.4851,-1.7143,.0226;-.3685,2.8474,-.0044;.1609,1.8726,-1.356;2.0426,2.909,-.1307;1.5659,2.1073,1.3478;-.1962,-.1993,-.0317;-.6248,.7499,1.3757;2.0445,-.1138,.3144;2.4361,.666,-1.2026;-2.1567,.7582,-1.2721;-2.5621,1.7288,.1223;3.9196,1.1101,1.4301;4.3276,1.8668,-.0926;-3.9995,-.2335,.053;-2.985,-.2811,1.4906;4.8052,-.3918,-1.0939;4.3875,-1.1549,.4367;5.7962,-.1056,.332;-2.1881,-2.7996,-1.5037; 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 1788 GEPOL Volume 1238.5935 GEPOL Surface-area 798.2791 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -504.35914558 620.37470006 -1124.73384564 -1913.69857218 788.96472654 -0.01731405 -1006.30861210 501.94946651 2.00480064 44.000123088507 44.000123088507 88.000246177013 -49.759934000852 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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146.6421 147.4106 147.6793 148.8832 148.9992 149.3399 149.8110 150.0913 150.8714 151.0498 151.3389 151.4873 152.2230 152.7331 153.0968 153.1639 153.2794 153.4216 153.5089 153.8242 154.0883 154.3819 154.8922 155.0057 155.2154 155.4764 155.8433 156.2536 156.7364 157.0032 157.2935 158.0245 158.0956 158.2888 158.5788 159.0225 159.1427 159.6993 160.0081 160.4054 161.2439 162.4565 165.9290 167.0360 171.1863 175.2560 175.7735 178.2036 179.1849 179.8981 181.9165 184.3445 186.1054 189.4772 189.6888 192.4211 196.0743 200.7968 205.6893 207.3406 636.3718 637.1285 637.6981 639.9940 640.4895 640.9756 641.7645 642.6682 646.0188 1196.5869 1199.5825 -0.0000000 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 -0.300662 -0.450695 -0.132985 -0.129406 -0.121570 -0.107340 -0.130454 -0.086114 -0.122080 -0.275946 0.379231 0.072802 0.065045 0.069885 0.062034 0.071124 0.067183 0.057176 0.057495 0.075869 0.078880 0.054235 0.053769 0.113350 0.083015 0.077159 0.076675 0.089445 0.252880 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 8.3007 8.4507 6.1330 6.1294 6.1216 6.1073 6.1305 6.0861 6.1221 6.2759 5.6208 0.9272 0.9350 0.9301 0.9380 0.9289 0.9328 0.9428 0.9425 0.9241 0.9211 0.9458 0.9462 0.8866 0.9170 0.9228 0.9233 0.9106 0.7471 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 -0.3007 -0.4507 -0.1330 -0.1294 -0.1216 -0.1073 -0.1305 -0.0861 -0.1221 -0.2759 0.3792 0.0728 0.0650 0.0699 0.0620 0.0711 0.0672 0.0572 0.0575 0.0759 0.0789 0.0542 0.0538 0.1134 0.0830 0.0772 0.0767 0.0894 0.2529 2.1558 2.0367 3.8992 3.8997 3.8615 3.8628 3.8811 3.8870 3.8492 3.9454 4.2088 1.0114 1.0084 1.0112 1.0090 1.0145 1.0087 1.0079 1.0076 1.0185 1.0125 1.0064 1.0079 1.0127 1.0259 1.0008 1.0015 1.0043 0.9970 2.1558 2.0367 3.8992 3.8997 3.8615 3.8628 3.8811 3.8870 3.8492 3.9454 4.2088 1.0114 1.0084 1.0112 1.0090 1.0145 1.0087 1.0079 1.0076 1.0185 1.0125 1.0064 1.0079 1.0127 1.0259 1.0008 1.0015 1.0043 0.9970 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.2096 0.9318 1.9722 0.9468 0.9231 1.0109 1.0102 0.9267 1.0094 1.0103 0.9319 0.9964 1.0010 0.9465 1.0014 0.9994 0.9217 1.0109 0.9993 0.9416 1.0020 1.0060 0.9563 0.9810 1.0095 0.9952 0.9960 1.0001 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009778873 -504.368924453562 15.50625 -15.72872 -0.22247 10.69199 -9.97786 0.71413 0.06922 -0.80552 -0.73630 1.04958 2.66782