Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4543,-1.0741,.1186;-3.9664,-1.2375,.9214;-3.2306,-.1214,.1592;2.0728,.9764,.7605;2.0273,-1.1704,-1.758;-1.8877,-1.6654,.4361;-2.508,1.4943,.353;-3.0478,2.2869,.2682;1.2081,1.5665,.8504;.5378,1.0985,1.4789;-1.8019,1.5846,-.311;.7364,1.5928,-.0479;2.9984,-1.0428,-1.7217;3.3681,-1.9322,-1.6855;3.2507,.1656,.6254;4.0256,.7378,.6018;-.9312,-1.8449,.6157;-.8848,-2.7559,.9235;-.5796,.4044,2.2342;-1.3471,.8724,1.862;-.6337,-.4779,1.8112;.2533,-1.1612,-1.6941;-.2169,-1.5842,-2.4212;-.1519,-1.5108,-.8626;-.1912,1.4584,-1.3051;.0743,1.9984,-2.0572;-.061,.5162,-1.5729;3.2106,-.2849,-.2621; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 620.7643214782 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.412e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4543,-1.0741,.1186;-3.9664,-1.2375,.9214;-3.2306,-.1214,.1592;2.0728,.9764,.7605;2.0273,-1.1704,-1.758;-1.8877,-1.6654,.4361;-2.508,1.4943,.353;-3.0478,2.2869,.2682;1.2081,1.5665,.8504;.5378,1.0985,1.4789;-1.8019,1.5846,-.311;.7364,1.5928,-.0479;2.9984,-1.0428,-1.7217;3.3681,-1.9322,-1.6855;3.2507,.1656,.6254;4.0256,.7378,.6018;-.9312,-1.8449,.6157;-.8848,-2.7559,.9235;-.5796,.4044,2.2342;-1.3471,.8724,1.862;-.6337,-.4779,1.8112;.2533,-1.1612,-1.6941;-.2169,-1.5842,-2.4212;-.1519,-1.5108,-.8626;-.1912,1.4584,-1.3051;.0743,1.9984,-2.0572;-.061,.5162,-1.5729;3.2106,-.2849,-.2621; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1994 GEPOL Volume 1046.9612 GEPOL Surface-area 830.5419 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04835769 620.76432148 -1307.81267917 -2169.50091842 861.68823925 -0.13587509 -1369.63220212 682.58384443 2.00654061 44.999976914051 44.999976914051 89.999953828103 -45.130646841857 -4.028870494576 -49.159517336433 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4555 -530.7957 -530.6180 -530.6068 -530.5511 -530.5456 -530.5385 -530.2942 -530.2482 -31.9525 -30.8661 -30.6979 -30.6646 -30.4909 -30.3182 -30.1735 -30.0141 -29.8936 -17.3309 -17.0042 -16.6693 -16.4337 -16.4151 -16.3729 -16.2402 -16.0936 -16.0229 -15.9272 -13.7708 -13.3843 -13.3557 -12.7840 -12.5262 -12.4535 -12.3278 -11.9698 -11.6743 -10.7153 -10.6361 -10.4534 -10.4262 -10.3849 -10.3170 -10.2057 -10.1273 2.6239 3.7324 4.1788 4.4033 4.8221 5.1166 5.2990 5.8015 7.0558 7.4526 7.6810 8.0615 8.4357 8.7300 9.0327 9.1668 9.5450 9.7903 10.4224 20.7219 21.2845 21.7044 22.4979 23.0630 23.1453 23.5752 23.6384 23.9151 24.6142 24.8055 25.2404 25.7085 25.8818 26.0109 26.0742 26.4029 26.8949 27.1078 27.4158 27.7865 28.0571 28.8974 29.2813 29.4532 29.5784 30.4199 31.0311 31.1557 31.3550 31.8226 31.9618 32.3303 32.5176 32.8785 33.2561 33.3601 33.6101 34.3640 34.6756 34.9507 35.8096 37.0875 37.6005 38.8877 39.0978 46.4048 46.6731 46.7898 47.5195 47.7157 47.8557 47.8871 47.9173 48.0313 48.0896 48.1420 48.1933 48.1984 48.2806 48.3100 48.3645 48.4542 48.4830 48.5976 48.6724 48.7365 49.0222 49.3663 49.8636 49.9983 50.5601 51.3368 51.8176 52.4263 53.1694 53.3882 53.5118 54.0439 54.1293 54.6356 66.8762 67.6024 68.1901 68.3522 69.2130 69.2790 69.6921 69.7901 72.2030 72.4838 73.3977 73.5110 73.7881 73.8334 74.8563 75.3793 75.5326 77.6520 79.0327 686.9259 688.3960 689.8957 692.6121 693.5203 694.8502 695.4181 695.8411 698.0731 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.906492 0.463338 0.466432 0.511449 0.471597 0.473401 -0.886801 0.474510 -0.905356 0.502055 0.472758 0.503819 -0.907611 0.465878 -0.906753 0.477240 -0.894011 0.475042 -0.909702 0.464463 0.468793 -0.892033 0.476808 0.482756 -0.889984 0.483845 0.485500 0.479059 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9065 0.5367 0.5336 0.4886 0.5284 0.5266 8.8868 0.5255 8.9054 0.4979 0.5272 0.4962 8.9076 0.5341 8.9068 0.5228 8.8940 0.5250 8.9097 0.5355 0.5312 8.8920 0.5232 0.5172 8.8900 0.5162 0.5145 0.5209 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9065 0.4633 0.4664 0.5114 0.4716 0.4734 -0.8868 0.4745 -0.9054 0.5021 0.4728 0.5038 -0.9076 0.4659 -0.9068 0.4772 -0.8940 0.4750 -0.9097 0.4645 0.4688 -0.8920 0.4768 0.4828 -0.8900 0.4838 0.4855 0.4791 1.6429 0.7700 0.8038 0.7621 0.7973 0.7999 1.6960 0.7607 1.6782 0.7750 0.7910 0.7738 1.6451 0.7680 1.6622 0.7576 1.7031 0.7599 1.6642 0.7984 0.8021 1.7090 0.7579 0.7888 1.7167 0.7523 0.7854 0.7975 1.6429 0.7700 0.8038 0.7621 0.7973 0.7999 1.6960 0.7607 1.6782 0.7750 0.7910 0.7738 1.6451 0.7680 1.6622 0.7576 1.7031 0.7599 1.6642 0.7984 0.8021 1.7090 0.7579 0.7888 1.7167 0.7523 0.7854 0.7975 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 0.7713 0.6713 0.1719 0.1324 0.5060 0.2546 0.6681 0.1279 0.6246 0.7589 0.6838 0.5406 0.5696 0.2363 0.1032 0.2008 0.7685 0.1804 0.7568 0.6153 0.7580 0.1261 0.1557 0.7073 0.6755 0.7560 0.6302 0.1556 0.7498 0.6261 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010903787 -686.977280997023 -1.05453 0.48480 -0.56973 -0.83150 0.51772 -0.31378 -1.58588 0.10148 -1.48440 1.62065 4.11935 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4504,-1.0735,.1159;-3.9586,-1.2432,.9161;-3.2331,-.1193,.1616;2.0745,.9826,.7551;2.0254,-1.1638,-1.7575;-1.8851,-1.6641,.4353;-2.5065,1.4952,.3543;-3.0468,2.2869,.2691;1.2065,1.566,.8523;.5419,1.084,1.4753;-1.8005,1.585,-.3098;.7352,1.5956,-.046;2.9965,-1.0414,-1.7196;3.3591,-1.9316,-1.6694;3.2512,.1677,.6256;4.0238,.7422,.5834;-.9291,-1.8463,.6169;-.8852,-2.7582,.9228;-.5805,.4035,2.2332;-1.347,.8746,1.8635;-.6364,-.4763,1.8058;.2531,-1.1581,-1.6931;-.2144,-1.5835,-2.4198;-.1534,-1.5081,-.8633;-.1905,1.4599,-1.305;.0749,1.9982,-2.0588;-.0633,.5163,-1.571;3.2078,-.3003,-.2522; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.0293558645 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.407e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.236 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4504,-1.0735,.1159;-3.9586,-1.2432,.9161;-3.2331,-.1193,.1616;2.0745,.9826,.7551;2.0254,-1.1638,-1.7575;-1.8851,-1.6641,.4353;-2.5065,1.4952,.3543;-3.0468,2.2869,.2691;1.2065,1.566,.8523;.5419,1.084,1.4753;-1.8005,1.585,-.3098;.7352,1.5956,-.046;2.9965,-1.0414,-1.7196;3.3591,-1.9316,-1.6694;3.2512,.1677,.6256;4.0238,.7422,.5834;-.9291,-1.8463,.6169;-.8852,-2.7582,.9228;-.5805,.4035,2.2332;-1.347,.8746,1.8635;-.6364,-.4763,1.8058;.2531,-1.1581,-1.6931;-.2144,-1.5835,-2.4198;-.1534,-1.5081,-.8633;-.1905,1.4599,-1.305;.0749,1.9982,-2.0588;-.0633,.5163,-1.571;3.2078,-.3003,-.2522; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1999 GEPOL Volume 1046.4609 GEPOL Surface-area 829.9911 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04852012 621.02935586 -1308.07787599 -2169.99387293 861.91599694 -0.13618478 -1369.64638990 682.59786978 2.00652016 44.999979072981 44.999979072981 89.999958145961 -45.132355917469 -4.029092547455 -49.161448464923 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4643 -530.7929 -530.6140 -530.6054 -530.5501 -530.5445 -530.5355 -530.2919 -530.2450 -31.9626 -30.8712 -30.7048 -30.6645 -30.4949 -30.3270 -30.1761 -30.0260 -29.9038 -17.3269 -17.0108 -16.6741 -16.4235 -16.4204 -16.3699 -16.2431 -16.1047 -16.0254 -15.9409 -13.7727 -13.3888 -13.3625 -12.7859 -12.5332 -12.4562 -12.3363 -11.9777 -11.6797 -10.7131 -10.6340 -10.4571 -10.4253 -10.3884 -10.3161 -10.2097 -10.1320 2.6268 3.7403 4.1802 4.4066 4.8320 5.1353 5.3072 5.8096 7.0591 7.4578 7.6894 8.0731 8.4392 8.7392 9.0402 9.1771 9.5450 9.8011 10.4255 20.7168 21.2867 21.7091 22.4807 23.0543 23.1244 23.5795 23.6344 23.9255 24.6312 24.8087 25.2551 25.7104 25.8962 26.0123 26.0753 26.4019 26.9042 27.1215 27.4211 27.7969 28.0721 28.9508 29.2923 29.4458 29.5804 30.4386 31.0363 31.1573 31.3635 31.8242 31.9642 32.3412 32.5244 32.8729 33.2530 33.3770 33.6137 34.3652 34.7070 34.9583 35.8540 37.0933 37.6262 38.9142 39.1388 46.4138 46.6688 46.7762 47.5231 47.7158 47.8452 47.8860 47.9099 48.0278 48.1003 48.1412 48.1859 48.1928 48.2799 48.3032 48.3539 48.4567 48.4876 48.5931 48.6682 48.7499 49.0211 49.3863 49.8435 49.9987 50.5431 51.3372 51.7764 52.4412 53.1787 53.3832 53.5109 54.0440 54.1195 54.6248 66.9155 67.6282 68.2318 68.4187 69.1877 69.2889 69.7066 69.7894 72.1913 72.4947 73.4196 73.5596 73.8101 73.8701 74.8847 75.3951 75.5939 77.6533 79.0310 686.9344 688.4115 689.9200 692.6295 693.5310 694.8665 695.4494 695.8535 698.0897 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.906168 0.463288 0.466353 0.511148 0.471671 0.473535 -0.886791 0.474469 -0.904948 0.501914 0.472726 0.503812 -0.907365 0.465770 -0.906624 0.477071 -0.894204 0.475130 -0.909880 0.464481 0.468894 -0.891843 0.476875 0.482797 -0.890299 0.483824 0.485617 0.478747 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9062 0.5367 0.5336 0.4889 0.5283 0.5265 8.8868 0.5255 8.9049 0.4981 0.5273 0.4962 8.9074 0.5342 8.9066 0.5229 8.8942 0.5249 8.9099 0.5355 0.5311 8.8918 0.5231 0.5172 8.8903 0.5162 0.5144 0.5213 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9062 0.4633 0.4664 0.5111 0.4717 0.4735 -0.8868 0.4745 -0.9049 0.5019 0.4727 0.5038 -0.9074 0.4658 -0.9066 0.4771 -0.8942 0.4751 -0.9099 0.4645 0.4689 -0.8918 0.4769 0.4828 -0.8903 0.4838 0.4856 0.4787 1.6434 0.7699 0.8039 0.7626 0.7974 0.7998 1.6960 0.7607 1.6785 0.7750 0.7911 0.7738 1.6460 0.7679 1.6624 0.7577 1.7030 0.7598 1.6639 0.7984 0.8020 1.7094 0.7578 0.7888 1.7162 0.7523 0.7853 0.7980 1.6434 0.7699 0.8039 0.7626 0.7974 0.7998 1.6960 0.7607 1.6785 0.7750 0.7911 0.7738 1.6460 0.7679 1.6624 0.7577 1.7030 0.7598 1.6639 0.7984 0.8020 1.7094 0.7578 0.7888 1.7162 0.7523 0.7853 0.7980 -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 0.7713 0.6715 0.1721 0.1323 0.5066 0.2546 0.6681 0.1280 0.6241 0.7590 0.6837 0.5403 0.5699 0.2367 0.1033 0.2007 0.7686 0.1812 0.7570 0.6153 0.7579 0.1267 0.1556 0.7074 0.6748 0.7559 0.6303 0.1559 0.7498 0.6257 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010915471 -686.977400540467 -1.06490 0.48061 -0.58429 -0.84874 0.51523 -0.33351 -1.59636 0.09899 -1.49737 1.64157 4.17254 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4429,-1.0727,.109;-3.9444,-1.2514,.9077;-3.2319,-.1171,.1615;2.0653,.9655,.7594;2.0206,-1.1578,-1.7539;-1.8813,-1.6628,.4311;-2.5037,1.4973,.3582;-3.0451,2.2876,.2724;1.2087,1.5647,.8538;.5377,1.0951,1.4785;-1.7979,1.5866,-.3063;.7394,1.5943,-.0455;2.9928,-1.0475,-1.7157;3.3403,-1.9409,-1.6332;3.2553,.1679,.6209;4.0167,.7564,.5568;-.9265,-1.8491,.6173;-.8867,-2.762,.9215;-.5772,.3969,2.2288;-1.3443,.8721,1.8662;-.6348,-.4785,1.7929;.2515,-1.1512,-1.6922;-.2125,-1.5819,-2.4171;-.1525,-1.504,-.8633;-.1894,1.463,-1.3039;.0745,1.9998,-2.0597;-.065,.5181,-1.5683;3.2026,-.2986,-.256; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.4806041473 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.399e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4429,-1.0727,.109;-3.9444,-1.2514,.9077;-3.2319,-.1171,.1615;2.0653,.9655,.7594;2.0206,-1.1578,-1.7539;-1.8813,-1.6628,.4311;-2.5037,1.4973,.3582;-3.0451,2.2876,.2724;1.2087,1.5647,.8538;.5377,1.0951,1.4785;-1.7979,1.5866,-.3063;.7394,1.5943,-.0455;2.9928,-1.0475,-1.7157;3.3403,-1.9409,-1.6332;3.2553,.1679,.6209;4.0167,.7564,.5568;-.9265,-1.8491,.6173;-.8867,-2.762,.9215;-.5772,.3969,2.2288;-1.3443,.8721,1.8662;-.6348,-.4785,1.7929;.2515,-1.1512,-1.6922;-.2125,-1.5819,-2.4171;-.1525,-1.504,-.8633;-.1894,1.463,-1.3039;.0745,1.9998,-2.0597;-.065,.5181,-1.5683;3.2026,-.2986,-.256; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2002 GEPOL Volume 1045.7111 GEPOL Surface-area 828.9206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04867805 621.48060415 -1308.52928220 -2170.83269026 862.30340806 -0.13675017 -1369.66280993 682.61413188 2.00649642 44.999982455774 44.999982455774 89.999964911548 -45.134322463010 -4.029409168268 -49.163731631279 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4707 -530.7891 -530.6212 -530.5992 -530.5454 -530.5430 -530.5324 -530.2936 -530.2445 -31.9741 -30.8796 -30.7136 -30.6651 -30.4995 -30.3333 -30.1788 -30.0354 -29.9127 -17.3210 -17.0219 -16.6788 -16.4298 -16.4105 -16.3591 -16.2438 -16.1106 -16.0256 -15.9576 -13.7765 -13.3935 -13.3737 -12.7922 -12.5353 -12.4588 -12.3548 -11.9974 -11.6842 -10.7108 -10.6300 -10.4605 -10.4241 -10.3920 -10.3110 -10.2088 -10.1380 2.6290 3.7474 4.1814 4.4100 4.8405 5.1545 5.3125 5.8161 7.0600 7.4650 7.7044 8.0901 8.4499 8.7666 9.0526 9.1994 9.5567 9.8087 10.4278 20.6995 21.2785 21.7043 22.4803 23.0364 23.1460 23.5682 23.6247 23.9532 24.6514 24.8048 25.2460 25.7059 25.8824 26.0167 26.0714 26.4067 26.9187 27.1325 27.4317 27.8034 28.0975 28.9825 29.3169 29.4528 29.5966 30.4724 31.0536 31.1666 31.3912 31.8463 31.9621 32.3492 32.5352 32.8717 33.2478 33.4074 33.6516 34.3844 34.7377 35.0175 35.8734 37.0945 37.6028 38.9533 39.1709 46.4143 46.6863 46.7659 47.5203 47.7094 47.8274 47.8845 47.9132 48.0234 48.1189 48.1474 48.1769 48.1876 48.2748 48.3018 48.3456 48.4564 48.4770 48.5894 48.6633 48.7425 49.0216 49.3610 49.8319 49.9894 50.5243 51.3379 51.7601 52.4545 53.1322 53.3877 53.5174 54.0559 54.1528 54.6120 66.9951 67.6600 68.2437 68.4755 69.1357 69.2979 69.7163 69.8023 72.2000 72.5168 73.5242 73.5901 73.8281 73.9762 74.9264 75.4382 75.6991 77.7052 78.9717 686.9518 688.4312 689.9519 692.6526 693.5702 694.9076 695.5129 695.8983 698.0901 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.905946 0.463433 0.466376 0.510952 0.471924 0.473815 -0.886930 0.474409 -0.904518 0.502111 0.472609 0.503591 -0.907291 0.465743 -0.906725 0.476679 -0.894385 0.475277 -0.910569 0.464547 0.468913 -0.891686 0.477154 0.483005 -0.890651 0.483713 0.485943 0.478506 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9059 0.5366 0.5336 0.4890 0.5281 0.5262 8.8869 0.5256 8.9045 0.4979 0.5274 0.4964 8.9073 0.5343 8.9067 0.5233 8.8944 0.5247 8.9106 0.5355 0.5311 8.8917 0.5228 0.5170 8.8907 0.5163 0.5141 0.5215 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9059 0.4634 0.4664 0.5110 0.4719 0.4738 -0.8869 0.4744 -0.9045 0.5021 0.4726 0.5036 -0.9073 0.4657 -0.9067 0.4767 -0.8944 0.4753 -0.9106 0.4645 0.4689 -0.8917 0.4772 0.4830 -0.8907 0.4837 0.4859 0.4785 1.6440 0.7696 0.8039 0.7627 0.7973 0.7994 1.6957 0.7607 1.6795 0.7751 0.7913 0.7742 1.6467 0.7679 1.6619 0.7580 1.7031 0.7597 1.6632 0.7982 0.8024 1.7101 0.7575 0.7886 1.7159 0.7524 0.7848 0.7982 1.6440 0.7696 0.8039 0.7627 0.7973 0.7994 1.6957 0.7607 1.6795 0.7751 0.7913 0.7742 1.6467 0.7679 1.6619 0.7580 1.7031 0.7597 1.6632 0.7982 0.8024 1.7101 0.7575 0.7886 1.7159 0.7524 0.7848 0.7982 -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 0.7710 0.6716 0.1728 0.1323 0.5073 0.2540 0.6677 0.1283 0.6230 0.7590 0.6837 0.5401 0.5702 0.2370 0.1035 0.2008 0.7686 0.1821 0.7576 0.6148 0.7577 0.1283 0.1554 0.7075 0.6735 0.7557 0.6303 0.1562 0.7499 0.6248 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010937893 -686.977439705160 -1.11188 0.47132 -0.64057 -0.83909 0.51089 -0.32820 -1.58546 0.09711 -1.48835 1.65324 4.20221 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.44,-1.073,.1058;-3.9413,-1.2527,.9059;-3.2278,-.1178,.1588;2.0697,.9756,.756;2.018,-1.1592,-1.7524;-1.8805,-1.6631,.4289;-2.5037,1.4981,.3595;-3.0454,2.2884,.2739;1.2075,1.5659,.854;.5404,1.0874,1.4767;-1.7977,1.588,-.3046;.7381,1.5959,-.0452;2.9907,-1.0521,-1.713;3.3346,-1.9466,-1.6233;3.2544,.1686,.62;4.0158,.7562,.5549;-.926,-1.8488,.6175;-.8863,-2.7615,.922;-.5766,.3945,2.2282;-1.3437,.8698,1.8657;-.6355,-.482,1.794;.2502,-1.1489,-1.6922;-.2138,-1.5807,-2.4168;-.151,-1.5034,-.8626;-.1903,1.464,-1.3039;.0732,2.0013,-2.0592;-.0637,.5195,-1.5686;3.1997,-.2939,-.2592; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.5946316823 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.400e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.44,-1.073,.1058;-3.9413,-1.2527,.9059;-3.2278,-.1178,.1588;2.0697,.9756,.756;2.018,-1.1592,-1.7524;-1.8805,-1.6631,.4289;-2.5037,1.4981,.3595;-3.0454,2.2884,.2739;1.2075,1.5659,.854;.5404,1.0874,1.4767;-1.7977,1.588,-.3046;.7381,1.5959,-.0452;2.9907,-1.0521,-1.713;3.3346,-1.9466,-1.6233;3.2544,.1686,.62;4.0158,.7562,.5549;-.926,-1.8488,.6175;-.8863,-2.7615,.922;-.5766,.3945,2.2282;-1.3437,.8698,1.8657;-.6355,-.482,1.794;.2502,-1.1489,-1.6922;-.2138,-1.5807,-2.4168;-.151,-1.5034,-.8626;-.1903,1.464,-1.3039;.0732,2.0013,-2.0592;-.0637,.5195,-1.5686;3.1997,-.2939,-.2592; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2000 GEPOL Volume 1045.5868 GEPOL Surface-area 828.7530 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04868025 621.59463168 -1308.64331193 -2171.05870528 862.41539335 -0.13689124 -1369.66057693 682.61189668 2.00649972 44.999984314238 44.999984314238 89.999968628476 -45.134119298773 -4.029448337416 -49.163567636189 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4745 -530.7820 -530.6334 -530.5949 -530.5434 -530.5414 -530.5329 -530.2951 -530.2554 -31.9741 -30.8808 -30.7137 -30.6648 -30.4990 -30.3306 -30.1787 -30.0328 -29.9098 -17.3202 -17.0215 -16.6785 -16.4302 -16.4092 -16.3554 -16.2438 -16.1075 -16.0243 -15.9573 -13.7759 -13.3950 -13.3765 -12.7924 -12.5337 -12.4597 -12.3555 -11.9990 -11.6841 -10.7096 -10.6301 -10.4623 -10.4250 -10.3912 -10.3125 -10.2068 -10.1388 2.6291 3.7468 4.1808 4.4117 4.8402 5.1492 5.3115 5.8178 7.0590 7.4649 7.7050 8.0921 8.4512 8.7712 9.0568 9.2030 9.5578 9.8099 10.4260 20.6990 21.2811 21.7131 22.4774 23.0287 23.1404 23.5693 23.6248 23.9436 24.6517 24.7993 25.2503 25.7005 25.8864 26.0146 26.0682 26.4078 26.9172 27.1257 27.4336 27.8150 28.0970 28.9956 29.3190 29.4507 29.5929 30.4736 31.0545 31.1734 31.3975 31.8388 31.9721 32.3391 32.5315 32.8699 33.2554 33.4210 33.6455 34.3818 34.7165 35.0154 35.8831 37.1034 37.6166 38.9421 39.1785 46.4189 46.6775 46.7664 47.5191 47.7149 47.8241 47.8877 47.9115 48.0237 48.1132 48.1448 48.1791 48.1902 48.2774 48.3044 48.3457 48.4576 48.4811 48.5900 48.6625 48.7498 49.0216 49.3599 49.8260 49.9899 50.5218 51.3345 51.7553 52.4469 53.1443 53.3810 53.5075 54.0560 54.1362 54.6124 66.9961 67.6564 68.2390 68.4520 69.1788 69.2819 69.7153 69.8193 72.1935 72.5184 73.5114 73.6062 73.8298 73.9878 74.9412 75.4437 75.6994 77.6808 78.9819 686.9516 688.4288 689.9659 692.6545 693.5680 694.9207 695.5328 695.9032 698.0937 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.905989 0.463668 0.466377 0.510792 0.472037 0.473855 -0.886972 0.474442 -0.904648 0.502175 0.472617 0.503618 -0.907327 0.465736 -0.906577 0.476437 -0.894403 0.475258 -0.910691 0.464467 0.469085 -0.891764 0.477332 0.483121 -0.890656 0.483610 0.486004 0.478397 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9060 0.5363 0.5336 0.4892 0.5280 0.5261 8.8870 0.5256 8.9046 0.4978 0.5274 0.4964 8.9073 0.5343 8.9066 0.5236 8.8944 0.5247 8.9107 0.5355 0.5309 8.8918 0.5227 0.5169 8.8907 0.5164 0.5140 0.5216 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9060 0.4637 0.4664 0.5108 0.4720 0.4739 -0.8870 0.4744 -0.9046 0.5022 0.4726 0.5036 -0.9073 0.4657 -0.9066 0.4764 -0.8944 0.4753 -0.9107 0.4645 0.4691 -0.8918 0.4773 0.4831 -0.8907 0.4836 0.4860 0.4784 1.6441 0.7695 0.8039 0.7630 0.7972 0.7994 1.6957 0.7607 1.6791 0.7749 0.7913 0.7741 1.6467 0.7679 1.6624 0.7582 1.7032 0.7598 1.6630 0.7983 0.8022 1.7101 0.7574 0.7885 1.7158 0.7525 0.7847 0.7983 1.6441 0.7695 0.8039 0.7630 0.7972 0.7994 1.6957 0.7607 1.6791 0.7749 0.7913 0.7741 1.6467 0.7679 1.6624 0.7582 1.7032 0.7598 1.6630 0.7983 0.8022 1.7101 0.7574 0.7885 1.7158 0.7525 0.7847 0.7983 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 0.7708 0.6715 0.1731 0.1324 0.5074 0.2543 0.6673 0.1285 0.6227 0.7590 0.6837 0.5398 0.5701 0.2371 0.1035 0.2008 0.7686 0.1824 0.7578 0.6147 0.7577 0.1286 0.1554 0.7076 0.6730 0.7556 0.6302 0.1562 0.7500 0.6247 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010942182 -686.977396975160 -1.10590 0.46752 -0.63838 -0.83688 0.50893 -0.32795 -1.58454 0.09650 -1.48804 1.65207 4.19923 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4351,-1.0729,.1009;-3.9384,-1.2551,.9014;-3.2228,-.118,.1556;2.0713,.9811,.7552;2.0136,-1.1617,-1.749;-1.8789,-1.6631,.428;-2.5035,1.4993,.3613;-3.0458,2.2896,.2763;1.2066,1.5674,.854;.5403,1.0856,1.4762;-1.7976,1.5902,-.3028;.7372,1.598,-.0452;2.987,-1.0578,-1.7077;3.3276,-1.9531,-1.6144;3.2567,.1731,.62;4.0149,.7637,.5439;-.9245,-1.8486,.6173;-.8851,-2.7612,.9223;-.5752,.3909,2.2274;-1.3437,.8649,1.866;-.6323,-.486,1.7926;.2484,-1.1459,-1.6926;-.2147,-1.5782,-2.4179;-.1514,-1.5024,-.8626;-.1912,1.4661,-1.3036;.0726,2.003,-2.0589;-.0661,.5214,-1.5688;3.1996,-.3009,-.2543; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.7074120261 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.406e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4351,-1.0729,.1009;-3.9384,-1.2551,.9014;-3.2228,-.118,.1556;2.0713,.9811,.7552;2.0136,-1.1617,-1.749;-1.8789,-1.6631,.428;-2.5035,1.4993,.3613;-3.0458,2.2896,.2763;1.2066,1.5674,.854;.5403,1.0856,1.4762;-1.7976,1.5902,-.3028;.7372,1.598,-.0452;2.987,-1.0578,-1.7077;3.3276,-1.9531,-1.6144;3.2567,.1731,.62;4.0149,.7637,.5439;-.9245,-1.8486,.6173;-.8851,-2.7612,.9223;-.5752,.3909,2.2274;-1.3437,.8649,1.866;-.6323,-.486,1.7926;.2484,-1.1459,-1.6926;-.2147,-1.5782,-2.4179;-.1514,-1.5024,-.8626;-.1912,1.4661,-1.3036;.0726,2.003,-2.0589;-.0661,.5214,-1.5688;3.1996,-.3009,-.2543; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2003 GEPOL Volume 1045.5949 GEPOL Surface-area 828.6005 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04882812 621.70741203 -1308.75624014 -2171.28689889 862.53065874 -0.13693213 -1369.65219508 682.60336696 2.00651251 44.999985705704 44.999985705704 89.999971411407 -45.132898506571 -4.029446959480 -49.162345466051 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4723 -530.7822 -530.6339 -530.5936 -530.5442 -530.5415 -530.5333 -530.2956 -530.2607 -31.9686 -30.8807 -30.7087 -30.6634 -30.4954 -30.3264 -30.1763 -30.0275 -29.9044 -17.3186 -17.0175 -16.6789 -16.4322 -16.4048 -16.3458 -16.2425 -16.1070 -16.0229 -15.9548 -13.7739 -13.3948 -13.3757 -12.7925 -12.5315 -12.4587 -12.3543 -11.9972 -11.6826 -10.7066 -10.6272 -10.4614 -10.4235 -10.3910 -10.3104 -10.2069 -10.1387 2.6287 3.7457 4.1799 4.4104 4.8392 5.1391 5.3111 5.8178 7.0586 7.4631 7.7068 8.0961 8.4504 8.7687 9.0604 9.2051 9.5579 9.8119 10.4197 20.7014 21.2833 21.7109 22.4811 23.0276 23.1385 23.5658 23.6152 23.9329 24.6509 24.7874 25.2505 25.6930 25.8836 26.0139 26.0617 26.4067 26.9127 27.1146 27.4306 27.8149 28.0983 29.0074 29.3247 29.4439 29.5881 30.4787 31.0478 31.1881 31.3914 31.8351 31.9671 32.3229 32.5264 32.8656 33.2476 33.4275 33.6481 34.3894 34.7356 35.0142 35.8888 37.1055 37.6226 38.9486 39.1834 46.4233 46.6792 46.7716 47.5224 47.7164 47.8260 47.8888 47.9123 48.0252 48.1196 48.1452 48.1790 48.1928 48.2798 48.3060 48.3466 48.4603 48.4829 48.5936 48.6654 48.7532 49.0231 49.3683 49.8307 49.9873 50.5185 51.3298 51.7343 52.4430 53.1408 53.3724 53.4950 54.0505 54.1181 54.6103 66.9986 67.6519 68.2473 68.4244 69.1525 69.2843 69.7185 69.8283 72.1908 72.5164 73.5076 73.6054 73.8290 73.9891 74.9616 75.4421 75.6881 77.6695 78.9652 686.9498 688.4311 689.9683 692.6567 693.5742 694.9327 695.5331 695.9105 698.0916 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.905873 0.463804 0.466433 0.510645 0.472116 0.473999 -0.887032 0.474469 -0.904710 0.502148 0.472618 0.503660 -0.907445 0.465675 -0.906655 0.476312 -0.894501 0.475294 -0.910859 0.464434 0.469309 -0.891620 0.477421 0.483233 -0.890782 0.483584 0.486061 0.478263 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9059 0.5362 0.5336 0.4894 0.5279 0.5260 8.8870 0.5255 8.9047 0.4979 0.5274 0.4963 8.9074 0.5343 8.9067 0.5237 8.8945 0.5247 8.9109 0.5356 0.5307 8.8916 0.5226 0.5168 8.8908 0.5164 0.5139 0.5217 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9059 0.4638 0.4664 0.5106 0.4721 0.4740 -0.8870 0.4745 -0.9047 0.5021 0.4726 0.5037 -0.9074 0.4657 -0.9067 0.4763 -0.8945 0.4753 -0.9109 0.4644 0.4693 -0.8916 0.4774 0.4832 -0.8908 0.4836 0.4861 0.4783 1.6443 0.7694 0.8039 0.7633 0.7972 0.7992 1.6956 0.7607 1.6789 0.7748 0.7912 0.7741 1.6467 0.7679 1.6624 0.7582 1.7033 0.7597 1.6629 0.7983 0.8021 1.7105 0.7573 0.7883 1.7157 0.7525 0.7847 0.7984 1.6443 0.7694 0.8039 0.7633 0.7972 0.7992 1.6956 0.7607 1.6789 0.7748 0.7912 0.7741 1.6467 0.7679 1.6624 0.7582 1.7033 0.7597 1.6629 0.7983 0.8021 1.7105 0.7573 0.7883 1.7157 0.7525 0.7847 0.7984 -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 0.7707 0.6713 0.1737 0.1324 0.5076 0.2543 0.6668 0.1291 0.6220 0.7589 0.6837 0.5393 0.5701 0.2375 0.1035 0.2008 0.7687 0.1827 0.7579 0.6144 0.7577 0.1292 0.1555 0.7077 0.6723 0.7555 0.6298 0.1563 0.7500 0.6245 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010946053 -686.977494883343 -1.11336 0.46093 -0.65243 -0.84536 0.50680 -0.33856 -1.58772 0.09447 -1.49326 1.66436 4.23047 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4278,-1.0734,.095;-3.9335,-1.2578,.8941;-3.2179,-.1181,.1514;2.0713,.9847,.7543;2.0075,-1.167,-1.7441;-1.875,-1.663,.425;-2.5032,1.5004,.3637;-3.0465,2.2903,.2797;1.2053,1.568,.8551;.5401,1.0813,1.4755;-1.7973,1.5935,-.3001;.7354,1.6017,-.0437;2.982,-1.0694,-1.7011;3.3157,-1.9663,-1.594;3.2595,.1785,.6154;4.0148,.7713,.5353;-.9209,-1.849,.6174;-.8825,-2.7615,.9224;-.5728,.3858,2.2264;-1.3416,.8608,1.8669;-.6304,-.4905,1.7895;.2462,-1.1419,-1.693;-.2162,-1.5742,-2.419;-.1526,-1.5,-.8629;-.1924,1.4694,-1.3026;.0707,2.0064,-2.058;-.0679,.5247,-1.5683;3.1993,-.2952,-.2593; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.9232650850 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.407e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4278,-1.0734,.095;-3.9335,-1.2578,.8941;-3.2179,-.1181,.1514;2.0713,.9847,.7543;2.0075,-1.167,-1.7441;-1.875,-1.663,.425;-2.5032,1.5004,.3637;-3.0465,2.2903,.2797;1.2053,1.568,.8551;.5401,1.0813,1.4755;-1.7973,1.5935,-.3001;.7354,1.6017,-.0437;2.982,-1.0694,-1.7011;3.3157,-1.9663,-1.594;3.2595,.1785,.6154;4.0148,.7713,.5353;-.9209,-1.849,.6174;-.8825,-2.7615,.9224;-.5728,.3858,2.2264;-1.3416,.8608,1.8669;-.6304,-.4905,1.7895;.2462,-1.1419,-1.693;-.2162,-1.5742,-2.419;-.1526,-1.5,-.8629;-.1924,1.4694,-1.3026;.0707,2.0064,-2.058;-.0679,.5247,-1.5683;3.1993,-.2952,-.2593; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2003 GEPOL Volume 1045.5122 GEPOL Surface-area 828.2931 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04891213 621.92326509 -1308.97217721 -2171.71149253 862.73931532 -0.13704556 -1369.65141643 682.60250430 2.00651390 44.999987857810 44.999987857810 89.999975715620 -45.132749129783 -4.029557778970 -49.162306908753 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4724 -530.7808 -530.6390 -530.5889 -530.5466 -530.5418 -530.5331 -530.2933 -530.2680 -31.9667 -30.8830 -30.7084 -30.6636 -30.4953 -30.3256 -30.1762 -30.0227 -29.9032 -17.3186 -17.0146 -16.6808 -16.4374 -16.4031 -16.3435 -16.2422 -16.1041 -16.0227 -15.9569 -13.7735 -13.3976 -13.3759 -12.7932 -12.5310 -12.4585 -12.3558 -11.9984 -11.6826 -10.7048 -10.6267 -10.4613 -10.4225 -10.3934 -10.3106 -10.2024 -10.1412 2.6289 3.7477 4.1789 4.4127 4.8396 5.1360 5.3110 5.8207 7.0580 7.4638 7.7121 8.1028 8.4525 8.7761 9.0651 9.2127 9.5640 9.8172 10.4184 20.6939 21.2868 21.7124 22.4881 23.0196 23.1443 23.5630 23.6150 23.9267 24.6483 24.7750 25.2469 25.6830 25.8809 26.0137 26.0533 26.4075 26.9133 27.1115 27.4315 27.8223 28.1005 29.0085 29.3333 29.4390 29.5858 30.4885 31.0543 31.2013 31.4006 31.8362 31.9687 32.3151 32.5264 32.8638 33.2572 33.4421 33.6474 34.3941 34.7214 35.0209 35.9042 37.1089 37.6254 38.9515 39.1969 46.4281 46.6800 46.7748 47.5261 47.7181 47.8277 47.8909 47.9110 48.0222 48.1197 48.1475 48.1771 48.1953 48.2782 48.3099 48.3475 48.4589 48.4848 48.5974 48.6639 48.7572 49.0182 49.3628 49.8321 49.9906 50.5147 51.3310 51.7285 52.4376 53.1357 53.3641 53.4819 54.0469 54.1058 54.6019 67.0206 67.6575 68.2547 68.4148 69.1968 69.2821 69.7268 69.8353 72.1908 72.5174 73.5241 73.6170 73.8378 74.0216 74.9852 75.4451 75.7056 77.6765 78.9450 686.9510 688.4346 689.9865 692.6636 693.5864 694.9501 695.5542 695.9267 698.0928 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.905806 0.463897 0.466562 0.510538 0.472248 0.474313 -0.887119 0.474450 -0.904804 0.502142 0.472617 0.503688 -0.907632 0.465622 -0.906965 0.476098 -0.894557 0.475408 -0.911052 0.464397 0.469603 -0.891672 0.477566 0.483433 -0.890819 0.483554 0.486110 0.478180 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9058 0.5361 0.5334 0.4895 0.5278 0.5257 8.8871 0.5255 8.9048 0.4979 0.5274 0.4963 8.9076 0.5344 8.9070 0.5239 8.8946 0.5246 8.9111 0.5356 0.5304 8.8917 0.5224 0.5166 8.8908 0.5164 0.5139 0.5218 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9058 0.4639 0.4666 0.5105 0.4722 0.4743 -0.8871 0.4745 -0.9048 0.5021 0.4726 0.5037 -0.9076 0.4656 -0.9070 0.4761 -0.8946 0.4754 -0.9111 0.4644 0.4696 -0.8917 0.4776 0.4834 -0.8908 0.4836 0.4861 0.4782 1.6445 0.7693 0.8038 0.7636 0.7971 0.7989 1.6954 0.7607 1.6788 0.7747 0.7912 0.7740 1.6465 0.7680 1.6619 0.7584 1.7036 0.7597 1.6628 0.7983 0.8019 1.7107 0.7572 0.7881 1.7156 0.7526 0.7846 0.7984 1.6445 0.7693 0.8038 0.7636 0.7971 0.7989 1.6954 0.7607 1.6788 0.7747 0.7912 0.7740 1.6465 0.7680 1.6619 0.7584 1.7036 0.7597 1.6628 0.7983 0.8019 1.7107 0.7572 0.7881 1.7156 0.7526 0.7846 0.7984 -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 0.7706 0.6711 0.1741 0.1325 0.5081 0.2540 0.6660 0.1298 0.6210 0.7590 0.6836 0.5386 0.5701 0.2381 0.1035 0.2007 0.7687 0.1831 0.7581 0.6141 0.7576 0.1301 0.1558 0.7079 0.6712 0.7553 0.6293 0.1563 0.7501 0.6245 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010953508 -686.977513450195 -1.13067 0.45137 -0.67930 -0.83768 0.50450 -0.33318 -1.58538 0.09418 -1.49120 1.67217 4.25031 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4278,-1.0734,.095;-3.9335,-1.2578,.8941;-3.2179,-.1181,.1514;2.0713,.9847,.7543;2.0075,-1.167,-1.7441;-1.875,-1.663,.425;-2.5032,1.5004,.3637;-3.0465,2.2903,.2797;1.2053,1.568,.8551;.5401,1.0813,1.4755;-1.7973,1.5935,-.3001;.7354,1.6017,-.0437;2.982,-1.0694,-1.7011;3.3157,-1.9663,-1.594;3.2595,.1785,.6154;4.0148,.7713,.5353;-.9209,-1.849,.6174;-.8825,-2.7615,.9224;-.5728,.3858,2.2264;-1.3416,.8608,1.8669;-.6304,-.4905,1.7895;.2462,-1.1419,-1.693;-.2162,-1.5742,-2.419;-.1526,-1.5,-.8629;-.1924,1.4694,-1.3026;.0707,2.0064,-2.058;-.0679,.5247,-1.5683;3.1993,-.2952,-.2593; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.9232650850 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.407e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.4278,-1.0734,.095;-3.9335,-1.2578,.8941;-3.2179,-.1181,.1514;2.0713,.9847,.7543;2.0075,-1.167,-1.7441;-1.875,-1.663,.425;-2.5032,1.5004,.3637;-3.0465,2.2903,.2797;1.2053,1.568,.8551;.5401,1.0813,1.4755;-1.7973,1.5935,-.3001;.7354,1.6017,-.0437;2.982,-1.0694,-1.7011;3.3157,-1.9663,-1.594;3.2595,.1785,.6154;4.0148,.7713,.5353;-.9209,-1.849,.6174;-.8825,-2.7615,.9224;-.5728,.3858,2.2264;-1.3416,.8608,1.8669;-.6304,-.4905,1.7895;.2462,-1.1419,-1.693;-.2162,-1.5742,-2.419;-.1526,-1.5,-.8629;-.1924,1.4694,-1.3026;.0707,2.0064,-2.058;-.0679,.5247,-1.5683;3.1993,-.2952,-.2593; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2003 GEPOL Volume 1045.5122 GEPOL Surface-area 828.2931 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04891635 621.92326509 -1308.97218144 -2171.71173965 862.73955821 -0.13704552 -1369.65181147 682.60289512 2.00651333 44.999987857760 44.999987857760 89.999975715520 -45.132758610410 -4.029558353451 -49.162316963861 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -531.4725 -530.7815 -530.6388 -530.5878 -530.5476 -530.5431 -530.5341 -530.2950 -530.2679 -31.9666 -30.8834 -30.7085 -30.6638 -30.4955 -30.3263 -30.1764 -30.0231 -29.9037 -17.3182 -17.0147 -16.6811 -16.4380 -16.4033 -16.3430 -16.2427 -16.1046 -16.0232 -15.9574 -13.7734 -13.3978 -13.3757 -12.7935 -12.5311 -12.4586 -12.3558 -11.9983 -11.6829 -10.7048 -10.6266 -10.4613 -10.4226 -10.3937 -10.3108 -10.2028 -10.1416 2.6287 3.7476 4.1787 4.4129 4.8394 5.1358 5.3108 5.8205 7.0579 7.4636 7.7118 8.1025 8.4522 8.7759 9.0649 9.2125 9.5638 9.8168 10.4188 20.6939 21.2868 21.7124 22.4881 23.0194 23.1443 23.5628 23.6150 23.9267 24.6482 24.7745 25.2467 25.6828 25.8806 26.0138 26.0531 26.4074 26.9133 27.1111 27.4313 27.8222 28.1005 29.0084 29.3330 29.4388 29.5857 30.4882 31.0539 31.2010 31.4001 31.8360 31.9687 32.3147 32.5263 32.8636 33.2573 33.4418 33.6475 34.3938 34.7214 35.0206 35.9040 37.1086 37.6251 38.9514 39.1966 46.4279 46.6800 46.7749 47.5259 47.7178 47.8280 47.8908 47.9107 48.0219 48.1201 48.1472 48.1768 48.1953 48.2779 48.3095 48.3472 48.4586 48.4844 48.5975 48.6636 48.7569 49.0178 49.3630 49.8323 49.9905 50.5146 51.3308 51.7282 52.4375 53.1355 53.3639 53.4816 54.0470 54.1056 54.6017 67.0202 67.6571 68.2547 68.4144 69.1974 69.2818 69.7265 69.8350 72.1908 72.5170 73.5237 73.6166 73.8373 74.0214 74.9847 75.4448 75.7062 77.6764 78.9455 686.9505 688.4341 689.9863 692.6627 693.5858 694.9497 695.5539 695.9263 698.0928 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.905792 0.463892 0.466566 0.510536 0.472285 0.474331 -0.887133 0.474456 -0.904813 0.502133 0.472622 0.503691 -0.907669 0.465595 -0.906968 0.476078 -0.894582 0.475430 -0.911075 0.464407 0.469626 -0.891673 0.477575 0.483441 -0.890831 0.483561 0.486114 0.478197 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9058 0.5361 0.5334 0.4895 0.5277 0.5257 8.8871 0.5255 8.9048 0.4979 0.5274 0.4963 8.9077 0.5344 8.9070 0.5239 8.8946 0.5246 8.9111 0.5356 0.5304 8.8917 0.5224 0.5166 8.8908 0.5164 0.5139 0.5218 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9058 0.4639 0.4666 0.5105 0.4723 0.4743 -0.8871 0.4745 -0.9048 0.5021 0.4726 0.5037 -0.9077 0.4656 -0.9070 0.4761 -0.8946 0.4754 -0.9111 0.4644 0.4696 -0.8917 0.4776 0.4834 -0.8908 0.4836 0.4861 0.4782 1.6446 0.7693 0.8038 0.7636 0.7971 0.7988 1.6954 0.7607 1.6787 0.7747 0.7912 0.7740 1.6464 0.7680 1.6619 0.7584 1.7036 0.7596 1.6627 0.7983 0.8019 1.7107 0.7572 0.7881 1.7156 0.7526 0.7846 0.7984 1.6446 0.7693 0.8038 0.7636 0.7971 0.7988 1.6954 0.7607 1.6787 0.7747 0.7912 0.7740 1.6464 0.7680 1.6619 0.7584 1.7036 0.7596 1.6627 0.7983 0.8019 1.7107 0.7572 0.7881 1.7156 0.7526 0.7846 0.7984 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 0.7706 0.6711 0.1742 0.1326 0.5081 0.2540 0.6659 0.1299 0.6210 0.7590 0.6836 0.5385 0.5701 0.2382 0.1035 0.2007 0.7687 0.1831 0.7581 0.6141 0.7575 0.1302 0.1558 0.7079 0.6711 0.7553 0.6293 0.1563 0.7501 0.6245 0 1 0 2 0 5 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010953508 -686.977517675639 -1.13067 0.45106 -0.67961 -0.83768 0.50452 -0.33316 -1.58538 0.09409 -1.49128 1.67236 4.25081