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:.3712,-2.4311,-.4093;1.0377,-1.8249,-.7817;.2562,-2.1338,.5051;.779,1.3215,.7815;2.0406,-.2903,-2.2851;-3.136,-2.7286,1.5157;2.616,3.8013,-.7505;3.4637,4.0913,-.3974;-.2453,1.2227,1.0363;-.373,.3193,1.4909;1.9772,4.4011,-.3544;-.7895,1.1947,.1657;2.2738,-.6169,-1.4089;3.1528,-.998,-1.5128;2.1448,1.4082,.4322;2.2717,.717,-.2524;-3.043,-1.7927,1.3098;-2.8214,-1.7713,.357;-.5802,-1.0934,2.0733;-.4712,-1.1305,3.0298;-1.5188,-1.3554,1.8881;-2.0086,-1.5532,-1.2354;-1.1167,-1.9304,-1.0212;-2.3061,-1.9913,-2.0394;-1.5907,1.0998,-1.1196;-2.452,1.495,-.9441;-1.773,.1373,-1.2435;2.3177,2.2706,-.014; 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 601.1979755687 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 2.295e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.023 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:.3712,-2.4311,-.4093;1.0377,-1.8249,-.7817;.2562,-2.1338,.5051;.779,1.3215,.7815;2.0406,-.2903,-2.2851;-3.136,-2.7286,1.5157;2.616,3.8013,-.7505;3.4637,4.0913,-.3974;-.2453,1.2227,1.0363;-.373,.3193,1.4909;1.9772,4.4011,-.3544;-.7895,1.1947,.1657;2.2738,-.6169,-1.4089;3.1528,-.998,-1.5128;2.1448,1.4082,.4322;2.2717,.717,-.2524;-3.043,-1.7927,1.3098;-2.8214,-1.7713,.357;-.5802,-1.0934,2.0733;-.4712,-1.1305,3.0298;-1.5188,-1.3554,1.8881;-2.0086,-1.5532,-1.2354;-1.1167,-1.9304,-1.0212;-2.3061,-1.9913,-2.0394;-1.5907,1.0998,-1.1196;-2.452,1.495,-.9441;-1.773,.1373,-1.2435;2.3177,2.2706,-.014; 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 2024 GEPOL Volume 1056.1743 GEPOL Surface-area 852.6603 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04095604 601.19797557 -1288.23893161 -2131.34772273 843.10879112 -0.13870807 -1369.68142716 682.64047112 2.00644627 44.999989891665 44.999989891665 89.999979783331 -45.138092448662 -4.026188272180 -49.164280720842 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 -531.2902 -531.0045 -530.6353 -530.6226 -530.5281 -530.4930 -530.3581 -530.3055 -530.1751 -31.7925 -30.9695 -30.7450 -30.6408 -30.6046 -30.2564 -30.1603 -30.0162 -29.8511 -17.0791 -17.0408 -16.5929 -16.5297 -16.3729 -16.3359 -16.2207 -16.1617 -16.0113 -15.8766 -13.7204 -13.5058 -13.2510 -12.8158 -12.5282 -12.3344 -12.1960 -12.0544 -11.6580 -10.7200 -10.6473 -10.4754 -10.4372 -10.3413 -10.2743 -10.1873 -10.1009 2.7364 3.5454 3.8811 4.3368 4.7426 5.0986 6.0617 6.0728 6.1390 6.2571 7.5052 7.9477 8.1396 8.8005 9.1758 9.3359 9.6423 10.0580 10.6145 20.9938 21.2307 22.1359 22.7862 23.0771 23.1974 23.2999 23.6982 23.8135 24.1039 24.8831 25.1080 25.2105 25.8905 26.1515 26.3462 26.7093 26.7972 27.0266 27.3199 27.7147 27.9012 28.1780 28.6143 28.9575 29.5679 30.5165 30.8331 31.0598 31.2631 31.5464 31.5984 31.7296 31.9147 32.2914 32.8590 33.2469 33.5493 34.0722 34.5149 35.2606 35.8439 37.0836 37.7229 39.0103 39.2382 46.2854 46.8047 46.9063 47.0031 47.6330 47.7190 47.8807 47.9413 47.9988 48.0494 48.0819 48.1430 48.2367 48.2702 48.3163 48.3759 48.4107 48.4848 48.5925 48.7233 48.7802 48.9555 49.1124 49.6726 49.8990 50.0421 51.4802 52.3391 52.5013 52.9492 53.3471 53.8511 53.9275 54.1747 54.5252 64.8007 64.9887 67.7883 68.3330 68.6855 69.6008 69.8927 71.2689 72.1736 72.5113 72.9946 73.5076 74.1478 74.3679 75.0017 75.3386 75.4636 78.3464 79.8294 686.5310 687.9419 689.7447 690.3528 693.4155 695.0919 695.7246 696.1365 698.5529 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 -0.921259 0.463542 0.455313 0.508147 0.485926 0.464980 -0.866171 0.474375 -0.915217 0.504493 0.474140 0.500681 -0.844810 0.486556 -0.939903 0.474453 -0.903053 0.466470 -0.897254 0.479292 0.477378 -0.897479 0.474885 0.474970 -0.903883 0.473144 0.477752 0.472532 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 8.9213 0.5365 0.5447 0.4919 0.5141 0.5350 8.8662 0.5256 8.9152 0.4955 0.5259 0.4993 8.8448 0.5134 8.9399 0.5255 8.9031 0.5335 8.8973 0.5207 0.5226 8.8975 0.5251 0.5250 8.9039 0.5269 0.5222 0.5275 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 -0.9213 0.4635 0.4553 0.5081 0.4859 0.4650 -0.8662 0.4744 -0.9152 0.5045 0.4741 0.5007 -0.8448 0.4866 -0.9399 0.4745 -0.9031 0.4665 -0.8973 0.4793 0.4774 -0.8975 0.4749 0.4750 -0.9039 0.4731 0.4778 0.4725 1.6284 0.8050 0.8034 0.7640 0.7480 0.7686 1.6907 0.7592 1.6625 0.7729 0.7594 0.7771 1.7634 0.7473 1.6270 0.7961 1.6489 0.8029 1.6964 0.7562 0.7965 1.6982 0.7984 0.7603 1.6642 0.7608 0.7959 0.8031 1.6284 0.8050 0.8034 0.7640 0.7480 0.7686 1.6907 0.7592 1.6625 0.7729 0.7594 0.7771 1.7634 0.7473 1.6270 0.7961 1.6489 0.8029 1.6964 0.7562 0.7965 1.6982 0.7984 0.7603 1.6642 0.7608 0.7959 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6897 0.7247 0.1759 0.1156 0.4939 0.2704 0.7472 0.7696 0.7606 0.7608 0.1572 0.5602 0.5460 0.2097 0.2294 0.7468 0.1321 0.6617 0.6447 0.6741 0.1766 0.1285 0.7535 0.6177 0.6195 0.7576 0.1529 0.7613 0.6406 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010172720 -686.975173020640 0.55392 0.32861 0.88253 -0.24891 0.56772 0.31881 -0.79430 0.03897 -0.75532 1.20458 3.06180 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:.3721,-2.4304,-.4088;1.039,-1.8246,-.7814;.2566,-2.132,.505;.778,1.3205,.7819;2.0395,-.2918,-2.2858;-3.1323,-2.7324,1.5128;2.6161,3.7984,-.7496;3.4641,4.0927,-.4011;-.2465,1.223,1.0363;-.376,.3199,1.4911;1.9774,4.4018,-.3561;-.7903,1.1959,.1655;2.274,-.6167,-1.4092;3.1521,-.9998,-1.5141;2.1443,1.407,.4339;2.2705,.717,-.2519;-3.0429,-1.7954,1.3114;-2.8237,-1.7679,.3579;-.58,-1.0929,2.0742;-.4718,-1.1293,3.0308;-1.5169,-1.3609,1.8877;-2.0081,-1.5517,-1.235;-1.1175,-1.9309,-1.0191;-2.3052,-1.9895,-2.0392;-1.5899,1.1016,-1.1204;-2.4512,1.4973,-.9466;-1.7724,.1392,-1.2441;2.3179,2.2699,-.0111; 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 601.1821611352 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 2.295e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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:.3721,-2.4304,-.4088;1.039,-1.8246,-.7814;.2566,-2.132,.505;.778,1.3205,.7819;2.0395,-.2918,-2.2858;-3.1323,-2.7324,1.5128;2.6161,3.7984,-.7496;3.4641,4.0927,-.4011;-.2465,1.223,1.0363;-.376,.3199,1.4911;1.9774,4.4018,-.3561;-.7903,1.1959,.1655;2.274,-.6167,-1.4092;3.1521,-.9998,-1.5141;2.1443,1.407,.4339;2.2705,.717,-.2519;-3.0429,-1.7954,1.3114;-2.8237,-1.7679,.3579;-.58,-1.0929,2.0742;-.4718,-1.1293,3.0308;-1.5169,-1.3609,1.8877;-2.0081,-1.5517,-1.235;-1.1175,-1.9309,-1.0191;-2.3052,-1.9895,-2.0392;-1.5899,1.1016,-1.1204;-2.4512,1.4973,-.9466;-1.7724,.1392,-1.2441;2.3179,2.2699,-.0111; 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 2023 GEPOL Volume 1056.2438 GEPOL Surface-area 852.7886 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04087501 601.18216114 -1288.22303615 -2131.32056023 843.09752408 -0.13869266 -1369.67707596 682.63620095 2.00645245 44.999989857610 44.999989857610 89.999979715220 -45.137798412319 -4.026150071702 -49.163948484021 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2893 -530.9997 -530.6369 -530.6144 -530.5301 -530.4891 -530.3545 -530.3049 -530.1783 -31.7916 -30.9660 -30.7422 -30.6331 -30.6044 -30.2558 -30.1596 -30.0147 -29.8513 -17.0781 -17.0414 -16.5918 -16.5267 -16.3725 -16.3348 -16.2061 -16.1631 -16.0114 -15.8741 -13.7212 -13.5052 -13.2523 -12.8147 -12.5259 -12.3333 -12.1950 -12.0510 -11.6580 -10.7181 -10.6467 -10.4741 -10.4336 -10.3410 -10.2732 -10.1890 -10.1008 2.7356 3.5447 3.8789 4.3359 4.7419 5.1004 6.0617 6.0721 6.1399 6.2519 7.5055 7.9446 8.1379 8.8005 9.1721 9.3355 9.6426 10.0600 10.6154 20.9988 21.2305 22.1338 22.7848 23.0739 23.1960 23.2967 23.6948 23.8109 24.1072 24.8868 25.1078 25.2116 25.8820 26.1511 26.3464 26.7082 26.7972 27.0253 27.3222 27.7149 27.9022 28.1815 28.6190 28.9623 29.5634 30.5143 30.8238 31.0653 31.2623 31.5460 31.5926 31.7300 31.9189 32.2837 32.8658 33.2565 33.5534 34.0734 34.5031 35.2628 35.8452 37.0831 37.7243 39.0151 39.2380 46.2885 46.8054 46.9087 47.0011 47.6356 47.7211 47.8816 47.9436 47.9985 48.0482 48.0813 48.1465 48.2376 48.2770 48.3138 48.3778 48.4126 48.4856 48.5916 48.7215 48.7811 48.9558 49.1177 49.6731 49.9007 50.0377 51.4794 52.3430 52.5037 52.9408 53.3484 53.8556 53.9275 54.1744 54.5313 64.7983 64.9805 67.7803 68.3278 68.6828 69.5914 69.8962 71.2755 72.1673 72.4851 72.9921 73.5053 74.1544 74.3574 74.9966 75.3578 75.4667 78.3503 79.8327 686.5322 687.9407 689.7460 690.3535 693.4122 695.0932 695.7227 696.1390 698.5562 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 -0.921317 0.463513 0.455305 0.508140 0.485929 0.465026 -0.866083 0.474287 -0.915249 0.504482 0.474222 0.500704 -0.844777 0.486553 -0.939936 0.474440 -0.902919 0.466417 -0.897296 0.479309 0.477376 -0.897482 0.474822 0.474927 -0.903861 0.473161 0.477760 0.472545 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 8.9213 0.5365 0.5447 0.4919 0.5141 0.5350 8.8661 0.5257 8.9152 0.4955 0.5258 0.4993 8.8448 0.5134 8.9399 0.5256 8.9029 0.5336 8.8973 0.5207 0.5226 8.8975 0.5252 0.5251 8.9039 0.5268 0.5222 0.5275 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 -0.9213 0.4635 0.4553 0.5081 0.4859 0.4650 -0.8661 0.4743 -0.9152 0.5045 0.4742 0.5007 -0.8448 0.4866 -0.9399 0.4744 -0.9029 0.4664 -0.8973 0.4793 0.4774 -0.8975 0.4748 0.4749 -0.9039 0.4732 0.4778 0.4725 1.6283 0.8051 0.8034 0.7640 0.7479 0.7685 1.6908 0.7593 1.6624 0.7729 0.7593 0.7770 1.7634 0.7473 1.6270 0.7961 1.6492 0.8029 1.6964 0.7562 0.7965 1.6982 0.7985 0.7604 1.6642 0.7608 0.7959 0.8031 1.6283 0.8051 0.8034 0.7640 0.7479 0.7685 1.6908 0.7593 1.6624 0.7729 0.7593 0.7770 1.7634 0.7473 1.6270 0.7961 1.6492 0.8029 1.6964 0.7562 0.7965 1.6982 0.7985 0.7604 1.6642 0.7608 0.7959 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6896 0.7247 0.1758 0.1157 0.4939 0.2704 0.7472 0.7695 0.7607 0.7607 0.1573 0.5602 0.5460 0.2097 0.2295 0.7468 0.1320 0.6618 0.6446 0.6743 0.1767 0.1283 0.7535 0.6176 0.6196 0.7576 0.1528 0.7613 0.6407 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010171796 -686.975099291098 0.55112 0.32752 0.87864 -0.24430 0.56870 0.32440 -0.80766 0.03792 -0.76974 1.21233 3.08149 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:.3728,-2.4296,-.4086;1.0401,-1.8237,-.7806;.2578,-2.1319,.5055;.7768,1.3205,.782;2.039,-.2921,-2.2864;-3.132,-2.7342,1.5169;2.6167,3.797,-.7517;3.464,4.0908,-.4014;-.2475,1.2221,1.0368;-.3759,.3184,1.4907;1.9778,4.4009,-.357;-.7916,1.1961,.166;2.2735,-.617,-1.4097;3.1513,-1.0008,-1.5145;2.1433,1.4074,.4348;2.2704,.7164,-.2497;-3.0432,-1.7981,1.3111;-2.8207,-1.7754,.3583;-.5811,-1.0943,2.074;-.4718,-1.1304,3.0305;-1.5198,-1.357,1.8887;-2.0076,-1.5496,-1.2345;-1.1154,-1.9262,-1.0204;-2.3042,-1.9874,-2.0388;-1.5893,1.104,-1.1211;-2.4504,1.5005,-.9486;-1.7723,.1419,-1.245;2.3164,2.2697,-.0119; 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 601.1778004592 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 2.295e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.164 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:.3728,-2.4296,-.4086;1.0401,-1.8237,-.7806;.2578,-2.1319,.5055;.7768,1.3205,.782;2.039,-.2921,-2.2864;-3.132,-2.7342,1.5169;2.6167,3.797,-.7517;3.464,4.0908,-.4014;-.2475,1.2221,1.0368;-.3759,.3184,1.4907;1.9778,4.4009,-.357;-.7916,1.1961,.166;2.2735,-.617,-1.4097;3.1513,-1.0008,-1.5145;2.1433,1.4074,.4348;2.2704,.7164,-.2497;-3.0432,-1.7981,1.3111;-2.8207,-1.7754,.3583;-.5811,-1.0943,2.074;-.4718,-1.1304,3.0305;-1.5198,-1.357,1.8887;-2.0076,-1.5496,-1.2345;-1.1154,-1.9262,-1.0204;-2.3042,-1.9874,-2.0388;-1.5893,1.104,-1.1211;-2.4504,1.5005,-.9486;-1.7723,.1419,-1.245;2.3164,2.2697,-.0119; 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 2023 GEPOL Volume 1056.2056 GEPOL Surface-area 852.6840 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04094765 601.17780046 -1288.21874811 -2131.31288982 843.09414171 -0.13875673 -1369.67609021 682.63514256 2.00645411 44.999990069827 44.999990069827 89.999980139655 -45.137454843889 -4.026124986937 -49.163579830826 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2897 -531.0048 -530.6363 -530.6275 -530.5291 -530.4929 -530.3583 -530.3064 -530.1719 -31.7919 -30.9664 -30.7429 -30.6344 -30.6050 -30.2562 -30.1594 -30.0157 -29.8508 -17.0774 -17.0424 -16.5915 -16.5269 -16.3727 -16.3347 -16.2012 -16.1626 -16.0108 -15.8744 -13.7201 -13.5059 -13.2518 -12.8166 -12.5282 -12.3343 -12.1954 -12.0542 -11.6593 -10.7194 -10.6474 -10.4757 -10.4366 -10.3415 -10.2746 -10.1877 -10.0993 2.7357 3.5435 3.8759 4.3359 4.7415 5.1003 6.0611 6.0712 6.1390 6.2462 7.5028 7.9442 8.1400 8.8019 9.1684 9.3328 9.6407 10.0600 10.6124 20.9976 21.2283 22.1345 22.7836 23.0791 23.1955 23.2935 23.6974 23.8095 24.1051 24.8891 25.1076 25.2133 25.8854 26.1522 26.3460 26.7098 26.7989 27.0259 27.3240 27.7135 27.9014 28.1764 28.6134 28.9629 29.5750 30.5153 30.8320 31.0606 31.2597 31.5417 31.5872 31.7311 31.9171 32.2877 32.8591 33.2485 33.5480 34.0718 34.5030 35.2543 35.8386 37.0781 37.7179 39.0131 39.2379 46.2852 46.8058 46.9071 46.9984 47.6355 47.7187 47.8797 47.9433 48.0004 48.0486 48.0795 48.1425 48.2376 48.2767 48.3183 48.3761 48.4117 48.4842 48.5940 48.7226 48.7803 48.9552 49.1137 49.6724 49.8998 50.0417 51.4780 52.3400 52.5025 52.9426 53.3489 53.8498 53.9300 54.1677 54.5316 64.7936 64.9648 67.7853 68.3437 68.6909 69.5931 69.8898 71.2560 72.1634 72.4650 72.9928 73.5051 74.1587 74.3580 74.9786 75.3454 75.4505 78.3473 79.8257 686.5267 687.9369 689.7417 690.3496 693.4199 695.0876 695.7236 696.1340 698.5561 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 -0.921404 0.463511 0.455227 0.508114 0.485953 0.464985 -0.866133 0.474287 -0.915260 0.504495 0.474295 0.500718 -0.844827 0.486568 -0.939846 0.474396 -0.902931 0.466498 -0.897286 0.479300 0.477343 -0.897437 0.474804 0.474909 -0.903796 0.473179 0.477744 0.472595 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 8.9214 0.5365 0.5448 0.4919 0.5140 0.5350 8.8661 0.5257 8.9153 0.4955 0.5257 0.4993 8.8448 0.5134 8.9398 0.5256 8.9029 0.5335 8.8973 0.5207 0.5227 8.8974 0.5252 0.5251 8.9038 0.5268 0.5223 0.5274 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 -0.9214 0.4635 0.4552 0.5081 0.4860 0.4650 -0.8661 0.4743 -0.9153 0.5045 0.4743 0.5007 -0.8448 0.4866 -0.9398 0.4744 -0.9029 0.4665 -0.8973 0.4793 0.4773 -0.8974 0.4748 0.4749 -0.9038 0.4732 0.4777 0.4726 1.6282 0.8051 0.8035 0.7640 0.7479 0.7686 1.6908 0.7592 1.6624 0.7729 0.7593 0.7770 1.7633 0.7473 1.6271 0.7961 1.6491 0.8028 1.6964 0.7562 0.7965 1.6982 0.7985 0.7604 1.6643 0.7608 0.7960 0.8031 1.6282 0.8051 0.8035 0.7640 0.7479 0.7686 1.6908 0.7592 1.6624 0.7729 0.7593 0.7770 1.7633 0.7473 1.6271 0.7961 1.6491 0.8028 1.6964 0.7562 0.7965 1.6982 0.7985 0.7604 1.6643 0.7608 0.7960 0.8031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6894 0.7248 0.1758 0.1160 0.4940 0.2704 0.7472 0.7696 0.7607 0.7607 0.1573 0.5601 0.5459 0.2097 0.2295 0.7468 0.1317 0.6621 0.6446 0.6743 0.1767 0.1283 0.7535 0.6176 0.6197 0.7576 0.1528 0.7613 0.6407 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010171420 -686.975164784056 0.55554 0.32743 0.88297 -0.24224 0.56986 0.32762 -0.80293 0.03814 -0.76479 1.21321 3.08373 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:.3736,-2.4288,-.4079;1.0397,-1.8221,-.7809;.2591,-2.1309,.5061;.7759,1.3203,.7841;2.0391,-.2927,-2.287;-3.1311,-2.7383,1.5147;2.6164,3.7953,-.7527;3.464,4.0895,-.4032;-.2489,1.2224,1.0368;-.3783,.3189,1.4907;1.9784,4.3999,-.3586;-.7912,1.1968,.1647;2.2729,-.6178,-1.4103;3.1509,-1.0013,-1.5145;2.1424,1.4067,.4356;2.269,.7164,-.2497;-3.0417,-1.8015,1.3122;-2.8214,-1.7753,.359;-.5814,-1.0938,2.0748;-.4722,-1.1295,3.0313;-1.519,-1.3599,1.8894;-2.0068,-1.5476,-1.2337;-1.1154,-1.9256,-1.0191;-2.3036,-1.9854,-2.038;-1.5888,1.1064,-1.1224;-2.45,1.5026,-.9496;-1.7713,.1442,-1.2461;2.3162,2.2693,-.0105; 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 601.1896622877 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 2.296e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.022 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:.3736,-2.4288,-.4079;1.0397,-1.8221,-.7809;.2591,-2.1309,.5061;.7759,1.3203,.7841;2.0391,-.2927,-2.287;-3.1311,-2.7383,1.5147;2.6164,3.7953,-.7527;3.464,4.0895,-.4032;-.2489,1.2224,1.0368;-.3783,.3189,1.4907;1.9784,4.3999,-.3586;-.7912,1.1968,.1647;2.2729,-.6178,-1.4103;3.1509,-1.0013,-1.5145;2.1424,1.4067,.4356;2.269,.7164,-.2497;-3.0417,-1.8015,1.3122;-2.8214,-1.7753,.359;-.5814,-1.0938,2.0748;-.4722,-1.1295,3.0313;-1.519,-1.3599,1.8894;-2.0068,-1.5476,-1.2337;-1.1154,-1.9256,-1.0191;-2.3036,-1.9854,-2.038;-1.5888,1.1064,-1.1224;-2.45,1.5026,-.9496;-1.7713,.1442,-1.2461;2.3162,2.2693,-.0105; 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 2023 GEPOL Volume 1056.2189 GEPOL Surface-area 852.7193 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04097370 601.18966229 -1288.23063599 -2131.33836741 843.10773143 -0.13871091 -1369.67706331 682.63608961 2.00645276 44.999989356906 44.999989356906 89.999978713812 -45.137458345862 -4.026121738532 -49.163580084393 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 -531.2901 -531.0032 -530.6367 -530.6297 -530.5307 -530.4898 -530.3589 -530.3086 -530.1738 -31.7914 -30.9666 -30.7432 -30.6370 -30.6052 -30.2564 -30.1597 -30.0162 -29.8505 -17.0761 -17.0434 -16.5907 -16.5271 -16.3729 -16.3334 -16.2023 -16.1633 -16.0112 -15.8746 -13.7207 -13.5068 -13.2520 -12.8189 -12.5295 -12.3337 -12.1945 -12.0549 -11.6595 -10.7193 -10.6475 -10.4762 -10.4374 -10.3411 -10.2748 -10.1888 -10.0986 2.7358 3.5438 3.8762 4.3357 4.7405 5.1007 6.0612 6.0712 6.1389 6.2465 7.5022 7.9414 8.1399 8.8046 9.1690 9.3305 9.6407 10.0617 10.6100 20.9983 21.2283 22.1365 22.7817 23.0776 23.1954 23.2909 23.6964 23.8057 24.1051 24.8902 25.1092 25.2134 25.8802 26.1514 26.3471 26.7099 26.7970 27.0270 27.3256 27.7128 27.9006 28.1769 28.6166 28.9652 29.5759 30.5202 30.8288 31.0573 31.2600 31.5398 31.5863 31.7306 31.9171 32.2866 32.8616 33.2505 33.5460 34.0709 34.5027 35.2553 35.8407 37.0773 37.7186 39.0116 39.2321 46.2857 46.8045 46.9077 47.0001 47.6352 47.7160 47.8786 47.9434 48.0002 48.0485 48.0790 48.1425 48.2377 48.2758 48.3177 48.3756 48.4114 48.4855 48.5937 48.7202 48.7810 48.9534 49.1121 49.6689 49.8998 50.0396 51.4792 52.3412 52.5011 52.9390 53.3508 53.8512 53.9325 54.1636 54.5339 64.7954 64.9693 67.7790 68.3436 68.6838 69.5932 69.8899 71.2465 72.1646 72.4668 72.9932 73.5060 74.1711 74.3539 74.9883 75.3436 75.4501 78.3460 79.8255 686.5262 687.9363 689.7395 690.3483 693.4195 695.0871 695.7235 696.1313 698.5532 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 -0.921524 0.463538 0.455202 0.508119 0.485955 0.465061 -0.866107 0.474325 -0.915267 0.504505 0.474239 0.500718 -0.844818 0.486566 -0.939792 0.474361 -0.902838 0.466399 -0.897355 0.479289 0.477381 -0.897382 0.474737 0.474878 -0.903753 0.473215 0.477731 0.472618 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 8.9215 0.5365 0.5448 0.4919 0.5140 0.5349 8.8661 0.5257 8.9153 0.4955 0.5258 0.4993 8.8448 0.5134 8.9398 0.5256 8.9028 0.5336 8.8974 0.5207 0.5226 8.8974 0.5253 0.5251 8.9038 0.5268 0.5223 0.5274 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 -0.9215 0.4635 0.4552 0.5081 0.4860 0.4651 -0.8661 0.4743 -0.9153 0.5045 0.4742 0.5007 -0.8448 0.4866 -0.9398 0.4744 -0.9028 0.4664 -0.8974 0.4793 0.4774 -0.8974 0.4747 0.4749 -0.9038 0.4732 0.4777 0.4726 1.6280 0.8051 0.8035 0.7640 0.7479 0.7685 1.6909 0.7592 1.6624 0.7729 0.7593 0.7770 1.7634 0.7473 1.6272 0.7961 1.6492 0.8029 1.6963 0.7562 0.7965 1.6983 0.7986 0.7604 1.6644 0.7608 0.7960 0.8030 1.6280 0.8051 0.8035 0.7640 0.7479 0.7685 1.6909 0.7592 1.6624 0.7729 0.7593 0.7770 1.7634 0.7473 1.6272 0.7961 1.6492 0.8029 1.6963 0.7562 0.7965 1.6983 0.7986 0.7604 1.6644 0.7608 0.7960 0.8030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6892 0.7249 0.1758 0.1162 0.4941 0.2703 0.7472 0.7695 0.7606 0.7607 0.1574 0.5601 0.5458 0.2098 0.2296 0.7468 0.1315 0.6623 0.6445 0.6744 0.1768 0.1283 0.7535 0.6175 0.6198 0.7577 0.1527 0.7612 0.6408 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010171187 -686.975195444142 0.55460 0.32632 0.88093 -0.24032 0.57069 0.33037 -0.80613 0.03798 -0.76815 1.21459 3.08724 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:.3749,-2.4261,-.4074;1.0427,-1.8204,-.7793;.2597,-2.1284,.5067;.7723,1.3202,.7819;2.0367,-.2946,-2.2878;-3.1246,-2.7473,1.5133;2.6164,3.7898,-.7534;3.4645,4.0887,-.4087;-.2515,1.2226,1.0381;-.3796,.3187,1.4914;1.9793,4.3977,-.3639;-.7964,1.1992,.1675;2.2726,-.6178,-1.4109;3.1491,-1.004,-1.517;2.1404,1.4049,.4386;2.2681,.7155,-.2471;-3.0409,-1.8093,1.3135;-2.821,-1.7786,.3604;-.5829,-1.0936,2.0766;-.4742,-1.1286,3.0332;-1.5191,-1.3644,1.8904;-2.0055,-1.5429,-1.2325;-1.1145,-1.9214,-1.0173;-2.3013,-1.9803,-2.0374;-1.5863,1.1114,-1.124;-2.4472,1.5106,-.9563;-1.7711,.1495,-1.2469;2.3164,2.2675,-.0066; 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 601.2172187884 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 2.295e-02 Time for diagonalization 0.022 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 0.034 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:.3749,-2.4261,-.4074;1.0427,-1.8204,-.7793;.2597,-2.1284,.5067;.7723,1.3202,.7819;2.0367,-.2946,-2.2878;-3.1246,-2.7473,1.5133;2.6164,3.7898,-.7534;3.4645,4.0887,-.4087;-.2515,1.2226,1.0381;-.3796,.3187,1.4914;1.9793,4.3977,-.3639;-.7964,1.1992,.1675;2.2726,-.6178,-1.4109;3.1491,-1.004,-1.517;2.1404,1.4049,.4386;2.2681,.7155,-.2471;-3.0409,-1.8093,1.3135;-2.821,-1.7786,.3604;-.5829,-1.0936,2.0766;-.4742,-1.1286,3.0332;-1.5191,-1.3644,1.8904;-2.0055,-1.5429,-1.2325;-1.1145,-1.9214,-1.0173;-2.3013,-1.9803,-2.0374;-1.5863,1.1114,-1.124;-2.4472,1.5106,-.9563;-1.7711,.1495,-1.2469;2.3164,2.2675,-.0066; 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 2020 GEPOL Volume 1056.0897 GEPOL Surface-area 852.6026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04092466 601.21721879 -1288.25814345 -2131.39954789 843.14140444 -0.13867763 -1369.67745011 682.63652545 2.00645204 44.999989619942 44.999989619942 89.999979239884 -45.137602471729 -4.026127053141 -49.163729524871 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 -531.2904 -531.0051 -530.6346 -530.6300 -530.5285 -530.4914 -530.3572 -530.3083 -530.1678 -31.7918 -30.9678 -30.7432 -30.6389 -30.6048 -30.2563 -30.1585 -30.0168 -29.8492 -17.0753 -17.0460 -16.5897 -16.5283 -16.3721 -16.3327 -16.2016 -16.1645 -16.0114 -15.8720 -13.7213 -13.5071 -13.2533 -12.8197 -12.5285 -12.3325 -12.1924 -12.0537 -11.6600 -10.7190 -10.6474 -10.4763 -10.4376 -10.3414 -10.2764 -10.1899 -10.0958 2.7360 3.5446 3.8771 4.3342 4.7381 5.1020 6.0614 6.0710 6.1399 6.2486 7.4992 7.9381 8.1430 8.8073 9.1665 9.3316 9.6440 10.0642 10.6112 21.0073 21.2244 22.1307 22.7819 23.0792 23.1952 23.2912 23.6938 23.8018 24.1045 24.8960 25.1145 25.2186 25.8732 26.1494 26.3490 26.7105 26.7997 27.0253 27.3278 27.7102 27.9006 28.1826 28.6173 28.9690 29.5753 30.5191 30.8267 31.0591 31.2574 31.5408 31.5849 31.7329 31.9186 32.2821 32.8659 33.2596 33.5445 34.0721 34.4890 35.2464 35.8344 37.0729 37.7161 39.0176 39.2445 46.2906 46.8086 46.9050 46.9953 47.6348 47.7157 47.8768 47.9427 47.9993 48.0477 48.0769 48.1429 48.2369 48.2757 48.3182 48.3753 48.4122 48.4865 48.5945 48.7254 48.7837 48.9547 49.1166 49.6783 49.9009 50.0400 51.4724 52.3400 52.5028 52.9298 53.3492 53.8517 53.9306 54.1596 54.5382 64.7977 64.9803 67.7736 68.3494 68.6961 69.5918 69.8891 71.2471 72.1646 72.4684 72.9858 73.4999 74.1929 74.3441 74.9867 75.3633 75.4556 78.3451 79.8274 686.5254 687.9350 689.7383 690.3522 693.4260 695.0919 695.7259 696.1309 698.5601 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 -0.921654 0.463555 0.455136 0.508099 0.485956 0.465137 -0.866037 0.474376 -0.915266 0.504548 0.474166 0.500741 -0.844832 0.486589 -0.939751 0.474309 -0.902702 0.466329 -0.897415 0.479277 0.477369 -0.897386 0.474651 0.474842 -0.903679 0.473229 0.477731 0.472683 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 8.9217 0.5364 0.5449 0.4919 0.5140 0.5349 8.8660 0.5256 8.9153 0.4955 0.5258 0.4993 8.8448 0.5134 8.9398 0.5257 8.9027 0.5337 8.8974 0.5207 0.5226 8.8974 0.5253 0.5252 8.9037 0.5268 0.5223 0.5273 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 -0.9217 0.4636 0.4551 0.5081 0.4860 0.4651 -0.8660 0.4744 -0.9153 0.5045 0.4742 0.5007 -0.8448 0.4866 -0.9398 0.4743 -0.9027 0.4663 -0.8974 0.4793 0.4774 -0.8974 0.4747 0.4748 -0.9037 0.4732 0.4777 0.4727 1.6279 0.8051 0.8035 0.7640 0.7479 0.7685 1.6910 0.7591 1.6623 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7961 1.6494 0.8029 1.6961 0.7562 0.7965 1.6982 0.7987 0.7604 1.6645 0.7608 0.7960 0.8030 1.6279 0.8051 0.8035 0.7640 0.7479 0.7685 1.6910 0.7591 1.6623 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7961 1.6494 0.8029 1.6961 0.7562 0.7965 1.6982 0.7987 0.7604 1.6645 0.7608 0.7960 0.8030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6889 0.7250 0.1757 0.1165 0.4942 0.2702 0.7472 0.7694 0.7606 0.7608 0.1574 0.5601 0.5457 0.2097 0.2297 0.7468 0.1312 0.6626 0.6444 0.6746 0.1768 0.1281 0.7535 0.6175 0.6199 0.7577 0.1527 0.7612 0.6409 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010169972 -686.975156412881 0.55623 0.32509 0.88132 -0.23397 0.57268 0.33871 -0.82233 0.03676 -0.78557 1.22824 3.12194 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:.3745,-2.4259,-.4073;1.0425,-1.8206,-.7795;.2594,-2.1279,.5067;.7738,1.3193,.7865;2.0368,-.2945,-2.2876;-3.1247,-2.7471,1.5146;2.6169,3.7904,-.7545;3.4647,4.0873,-.4078;-.2514,1.223,1.0378;-.3825,.3195,1.4914;1.9791,4.3969,-.3636;-.7922,1.1995,.1647;2.2726,-.6178,-1.4108;3.1493,-1.0037,-1.5168;2.1407,1.4054,.4381;2.2675,.7152,-.2469;-3.041,-1.8096,1.3129;-2.8199,-1.7808,.3601;-.5831,-1.0933,2.0763;-.474,-1.1286,3.0329;-1.5195,-1.3636,1.8905;-2.0055,-1.5426,-1.2328;-1.1143,-1.9206,-1.0178;-2.3012,-1.9802,-2.0377;-1.5869,1.1118,-1.124;-2.448,1.5094,-.9536;-1.7704,.1497,-1.2476;2.3138,2.2676,-.009; 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 601.2066060066 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 2.298e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 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:.3745,-2.4259,-.4073;1.0425,-1.8206,-.7795;.2594,-2.1279,.5067;.7738,1.3193,.7865;2.0368,-.2945,-2.2876;-3.1247,-2.7471,1.5146;2.6169,3.7904,-.7545;3.4647,4.0873,-.4078;-.2514,1.223,1.0378;-.3825,.3195,1.4914;1.9791,4.3969,-.3636;-.7922,1.1995,.1647;2.2726,-.6178,-1.4108;3.1493,-1.0037,-1.5168;2.1407,1.4054,.4381;2.2675,.7152,-.2469;-3.041,-1.8096,1.3129;-2.8199,-1.7808,.3601;-.5831,-1.0933,2.0763;-.474,-1.1286,3.0329;-1.5195,-1.3636,1.8905;-2.0055,-1.5426,-1.2328;-1.1143,-1.9206,-1.0178;-2.3012,-1.9802,-2.0377;-1.5869,1.1118,-1.124;-2.448,1.5094,-.9536;-1.7704,.1497,-1.2476;2.3138,2.2676,-.009; 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 2022 GEPOL Volume 1056.1110 GEPOL Surface-area 852.6331 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04097402 601.20660601 -1288.24758002 -2131.37254924 843.12496921 -0.13872507 -1369.67750989 682.63653588 2.00645210 44.999989198447 44.999989198447 89.999978396893 -45.137513765738 -4.026114316315 -49.163628082054 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2903 -531.0017 -530.6358 -530.6263 -530.5360 -530.4902 -530.3608 -530.3082 -530.1731 -31.7918 -30.9667 -30.7432 -30.6374 -30.6059 -30.2572 -30.1594 -30.0175 -29.8499 -17.0757 -17.0458 -16.5899 -16.5274 -16.3728 -16.3337 -16.2023 -16.1652 -16.0120 -15.8730 -13.7220 -13.5067 -13.2534 -12.8181 -12.5293 -12.3335 -12.1933 -12.0555 -11.6611 -10.7187 -10.6476 -10.4769 -10.4380 -10.3416 -10.2751 -10.1899 -10.0975 2.7356 3.5446 3.8773 4.3342 4.7382 5.1017 6.0615 6.0712 6.1401 6.2483 7.5004 7.9392 8.1417 8.8055 9.1644 9.3315 9.6438 10.0632 10.6065 21.0012 21.2287 22.1357 22.7820 23.0791 23.1977 23.2903 23.6937 23.8006 24.1056 24.8957 25.1141 25.2175 25.8762 26.1502 26.3495 26.7097 26.7917 27.0259 27.3272 27.7129 27.8991 28.1744 28.6164 28.9675 29.5817 30.5213 30.8304 31.0611 31.2602 31.5386 31.5853 31.7307 31.9196 32.2851 32.8652 33.2547 33.5431 34.0697 34.4932 35.2503 35.8377 37.0715 37.7191 39.0166 39.2293 46.2862 46.8037 46.9081 46.9980 47.6360 47.7155 47.8781 47.9436 48.0007 48.0471 48.0767 48.1417 48.2387 48.2755 48.3189 48.3742 48.4116 48.4858 48.5944 48.7183 48.7824 48.9527 49.1141 49.6657 49.9003 50.0387 51.4779 52.3415 52.5017 52.9321 53.3527 53.8499 53.9336 54.1552 54.5403 64.7976 64.9759 67.7770 68.3510 68.6848 69.5896 69.8884 71.2399 72.1650 72.4725 72.9903 73.5061 74.1910 74.3483 74.9744 75.3556 75.4484 78.3427 79.8237 686.5253 687.9358 689.7416 690.3462 693.4267 695.0816 695.7271 696.1297 698.5513 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 -0.921736 0.463617 0.455114 0.508079 0.485958 0.465109 -0.866032 0.474359 -0.915217 0.504549 0.474177 0.500725 -0.844819 0.486581 -0.939729 0.474272 -0.902710 0.466331 -0.897407 0.479273 0.477383 -0.897328 0.474627 0.474808 -0.903686 0.473293 0.477718 0.472691 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 8.9217 0.5364 0.5449 0.4919 0.5140 0.5349 8.8660 0.5256 8.9152 0.4955 0.5258 0.4993 8.8448 0.5134 8.9397 0.5257 8.9027 0.5337 8.8974 0.5207 0.5226 8.8973 0.5254 0.5252 8.9037 0.5267 0.5223 0.5273 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 -0.9217 0.4636 0.4551 0.5081 0.4860 0.4651 -0.8660 0.4744 -0.9152 0.5045 0.4742 0.5007 -0.8448 0.4866 -0.9397 0.4743 -0.9027 0.4663 -0.8974 0.4793 0.4774 -0.8973 0.4746 0.4748 -0.9037 0.4733 0.4777 0.4727 1.6278 0.8051 0.8035 0.7640 0.7479 0.7685 1.6910 0.7592 1.6624 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7961 1.6494 0.8030 1.6962 0.7562 0.7965 1.6983 0.7987 0.7604 1.6645 0.7607 0.7960 0.8030 1.6278 0.8051 0.8035 0.7640 0.7479 0.7685 1.6910 0.7592 1.6624 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7961 1.6494 0.8030 1.6962 0.7562 0.7965 1.6983 0.7987 0.7604 1.6645 0.7607 0.7960 0.8030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6888 0.7250 0.1758 0.1166 0.4944 0.2701 0.7472 0.7695 0.7606 0.7608 0.1574 0.5601 0.5456 0.2097 0.2298 0.7468 0.1311 0.6627 0.6444 0.6746 0.1768 0.1281 0.7535 0.6175 0.6199 0.7578 0.1527 0.7612 0.6409 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010170554 -686.975200054664 0.55734 0.32511 0.88245 -0.24028 0.57289 0.33261 -0.81483 0.03790 -0.77693 1.22187 3.10574 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:.3747,-2.4253,-.4067;1.0407,-1.8187,-.7804;.2606,-2.1274,.5074;.7725,1.32,.7858;2.0374,-.2943,-2.2879;-3.1231,-2.7512,1.5122;2.6165,3.7889,-.7552;3.4649,4.0859,-.41;-.2522,1.2232,1.0386;-.3821,.3193,1.4916;1.9791,4.3963,-.3647;-.7939,1.2001,.166;2.2722,-.6183,-1.411;3.1492,-1.0039,-1.5161;2.14,1.4046,.4387;2.2667,.7149,-.2469;-3.0397,-1.813,1.3136;-2.8206,-1.7809,.3604;-.5833,-1.0934,2.0768;-.4743,-1.128,3.0334;-1.5202,-1.3622,1.8914;-2.0054,-1.5415,-1.2323;-1.1139,-1.9192,-1.0176;-2.3009,-1.9789,-2.0373;-1.5862,1.1129,-1.1241;-2.4475,1.5111,-.9558;-1.7699,.1508,-1.2476;2.3156,2.2669,-.0073; 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 601.2243497105 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 2.297e-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 0.009 sec Total time needed 0.015 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:.3747,-2.4253,-.4067;1.0407,-1.8187,-.7804;.2606,-2.1274,.5074;.7725,1.32,.7858;2.0374,-.2943,-2.2879;-3.1231,-2.7512,1.5122;2.6165,3.7889,-.7552;3.4649,4.0859,-.41;-.2522,1.2232,1.0386;-.3821,.3193,1.4916;1.9791,4.3963,-.3647;-.7939,1.2001,.166;2.2722,-.6183,-1.411;3.1492,-1.0039,-1.5161;2.14,1.4046,.4387;2.2667,.7149,-.2469;-3.0397,-1.813,1.3136;-2.8206,-1.7809,.3604;-.5833,-1.0934,2.0768;-.4743,-1.128,3.0334;-1.5202,-1.3622,1.8914;-2.0054,-1.5415,-1.2323;-1.1139,-1.9192,-1.0176;-2.3009,-1.9789,-2.0373;-1.5862,1.1129,-1.1241;-2.4475,1.5111,-.9558;-1.7699,.1508,-1.2476;2.3156,2.2669,-.0073; 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 2021 GEPOL Volume 1056.1097 GEPOL Surface-area 852.6220 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04095886 601.22434971 -1288.26530857 -2131.41047745 843.14516888 -0.13868085 -1369.67717049 682.63621163 2.00645255 44.999990005770 44.999990005770 89.999980011540 -45.137546142055 -4.026117117161 -49.163663259216 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 -531.2935 -531.0051 -530.6351 -530.6283 -530.5274 -530.4913 -530.3557 -530.3111 -530.1670 -31.7932 -30.9675 -30.7426 -30.6372 -30.6049 -30.2557 -30.1585 -30.0166 -29.8489 -17.0757 -17.0472 -16.5890 -16.5286 -16.3723 -16.3312 -16.2037 -16.1635 -16.0116 -15.8742 -13.7213 -13.5076 -13.2520 -12.8189 -12.5292 -12.3324 -12.1922 -12.0540 -11.6601 -10.7193 -10.6477 -10.4762 -10.4372 -10.3407 -10.2756 -10.1890 -10.0952 2.7360 3.5447 3.8769 4.3345 4.7377 5.1027 6.0613 6.0708 6.1409 6.2478 7.4991 7.9374 8.1423 8.8088 9.1650 9.3308 9.6438 10.0639 10.6070 21.0025 21.2263 22.1361 22.7819 23.0790 23.1979 23.2926 23.6958 23.8000 24.1046 24.8951 25.1148 25.2171 25.8700 26.1504 26.3490 26.7137 26.7938 27.0262 27.3237 27.7113 27.8993 28.1763 28.6197 28.9680 29.5820 30.5221 30.8273 31.0597 31.2587 31.5400 31.5865 31.7336 31.9208 32.2842 32.8622 33.2538 33.5453 34.0700 34.4916 35.2442 35.8363 37.0751 37.7176 39.0119 39.2339 46.2870 46.8038 46.9053 46.9977 47.6362 47.7163 47.8786 47.9425 48.0010 48.0485 48.0775 48.1417 48.2381 48.2752 48.3200 48.3748 48.4125 48.4872 48.5948 48.7225 48.7816 48.9554 49.1110 49.6702 49.8979 50.0408 51.4780 52.3394 52.5016 52.9323 53.3536 53.8478 53.9361 54.1568 54.5416 64.7970 64.9758 67.7665 68.3508 68.6892 69.5909 69.8867 71.2408 72.1643 72.4691 72.9923 73.5045 74.1939 74.3498 74.9797 75.3557 75.4465 78.3417 79.8229 686.5248 687.9357 689.7384 690.3483 693.4250 695.0841 695.7277 696.1303 698.5524 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 -0.921761 0.463639 0.455076 0.508107 0.485984 0.465142 -0.866050 0.474350 -0.915213 0.504561 0.474209 0.500741 -0.844840 0.486592 -0.939708 0.474248 -0.902674 0.466288 -0.897427 0.479264 0.477410 -0.897327 0.474608 0.474787 -0.903637 0.473274 0.477699 0.472656 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 8.9218 0.5364 0.5449 0.4919 0.5140 0.5349 8.8660 0.5257 8.9152 0.4954 0.5258 0.4993 8.8448 0.5134 8.9397 0.5258 8.9027 0.5337 8.8974 0.5207 0.5226 8.8973 0.5254 0.5252 8.9036 0.5267 0.5223 0.5273 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 -0.9218 0.4636 0.4551 0.5081 0.4860 0.4651 -0.8660 0.4743 -0.9152 0.5046 0.4742 0.5007 -0.8448 0.4866 -0.9397 0.4742 -0.9027 0.4663 -0.8974 0.4793 0.4774 -0.8973 0.4746 0.4748 -0.9036 0.4733 0.4777 0.4727 1.6277 0.8051 0.8036 0.7640 0.7479 0.7685 1.6910 0.7592 1.6625 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7961 1.6494 0.8030 1.6962 0.7562 0.7965 1.6982 0.7988 0.7605 1.6646 0.7608 0.7960 0.8030 1.6277 0.8051 0.8036 0.7640 0.7479 0.7685 1.6910 0.7592 1.6625 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7961 1.6494 0.8030 1.6962 0.7562 0.7965 1.6982 0.7988 0.7605 1.6646 0.7608 0.7960 0.8030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6886 0.7250 0.1758 0.1167 0.4945 0.2700 0.7471 0.7694 0.7606 0.7608 0.1574 0.5601 0.5456 0.2097 0.2298 0.7468 0.1311 0.6628 0.6444 0.6747 0.1767 0.1281 0.7535 0.6175 0.6199 0.7578 0.1527 0.7612 0.6409 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010170736 -686.975184371083 0.55764 0.32450 0.88214 -0.23145 0.57397 0.34252 -0.82177 0.03767 -0.78411 1.22895 3.12373 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:.3747,-2.4229,-.4062;1.0423,-1.8173,-.779;.2605,-2.1256,.508;.7706,1.3198,.7874;2.0358,-.2951,-2.2882;-3.1191,-2.7581,1.5112;2.6168,3.785,-.7567;3.4654,4.0837,-.4135;-.2542,1.224,1.0395;-.3851,.3202,1.4922;1.9796,4.3946,-.3693;-.7951,1.2021,.1664;2.2719,-.6181,-1.4114;3.148,-1.0054,-1.5177;2.1387,1.4035,.4407;2.2661,.7136,-.2446;-3.0384,-1.8194,1.3138;-2.8188,-1.7855,.3608;-.5844,-1.0922,2.0785;-.4759,-1.1261,3.0352;-1.5194,-1.3672,1.8923;-2.0047,-1.5377,-1.2321;-1.1135,-1.9157,-1.0171;-2.2997,-1.9748,-2.0374;-1.5847,1.1165,-1.1252;-2.4455,1.5165,-.9589;-1.7698,.1546,-1.248;2.3145,2.2655,-.0058; 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 601.2480464667 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 2.298e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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:.3747,-2.4229,-.4062;1.0423,-1.8173,-.779;.2605,-2.1256,.508;.7706,1.3198,.7874;2.0358,-.2951,-2.2882;-3.1191,-2.7581,1.5112;2.6168,3.785,-.7567;3.4654,4.0837,-.4135;-.2542,1.224,1.0395;-.3851,.3202,1.4922;1.9796,4.3946,-.3693;-.7951,1.2021,.1664;2.2719,-.6181,-1.4114;3.148,-1.0054,-1.5177;2.1387,1.4035,.4407;2.2661,.7136,-.2446;-3.0384,-1.8194,1.3138;-2.8188,-1.7855,.3608;-.5844,-1.0922,2.0785;-.4759,-1.1261,3.0352;-1.5194,-1.3672,1.8923;-2.0047,-1.5377,-1.2321;-1.1135,-1.9157,-1.0171;-2.2997,-1.9748,-2.0374;-1.5847,1.1165,-1.1252;-2.4455,1.5165,-.9589;-1.7698,.1546,-1.248;2.3145,2.2655,-.0058; 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 2022 GEPOL Volume 1056.0016 GEPOL Surface-area 852.5344 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04096484 601.24804647 -1288.28901131 -2131.46188614 843.17287483 -0.13865274 -1369.67760160 682.63663675 2.00645194 44.999989426436 44.999989426436 89.999978852873 -45.137573587188 -4.026120231977 -49.163693819165 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 -531.2907 -531.0035 -530.6343 -530.6290 -530.5343 -530.4892 -530.3584 -530.3078 -530.1703 -31.7926 -30.9673 -30.7426 -30.6376 -30.6056 -30.2564 -30.1587 -30.0169 -29.8491 -17.0746 -17.0478 -16.5892 -16.5286 -16.3732 -16.3305 -16.2051 -16.1653 -16.0117 -15.8732 -13.7231 -13.5074 -13.2527 -12.8182 -12.5289 -12.3316 -12.1910 -12.0540 -11.6610 -10.7188 -10.6472 -10.4771 -10.4376 -10.3406 -10.2758 -10.1902 -10.0959 2.7360 3.5452 3.8772 4.3333 4.7360 5.1038 6.0610 6.0703 6.1411 6.2479 7.4985 7.9369 8.1439 8.8096 9.1639 9.3314 9.6464 10.0674 10.6053 21.0064 21.2247 22.1347 22.7821 23.0800 23.2001 23.2933 23.6928 23.7966 24.1047 24.8978 25.1181 25.2196 25.8678 26.1491 26.3505 26.7141 26.7903 27.0237 27.3226 27.7104 27.8982 28.1782 28.6196 28.9679 29.5828 30.5223 30.8282 31.0608 31.2587 31.5386 31.5842 31.7319 31.9208 32.2855 32.8676 33.2610 33.5411 34.0689 34.4906 35.2406 35.8306 37.0691 37.7155 39.0173 39.2339 46.2892 46.8038 46.9060 46.9974 47.6373 47.7162 47.8779 47.9428 48.0002 48.0473 48.0760 48.1421 48.2394 48.2747 48.3201 48.3739 48.4128 48.4870 48.5944 48.7215 48.7822 48.9550 49.1133 49.6699 49.8982 50.0404 51.4769 52.3380 52.5033 52.9261 53.3524 53.8447 53.9354 54.1500 54.5450 64.7978 64.9792 67.7723 68.3547 68.6971 69.5895 69.8899 71.2361 72.1644 72.4704 72.9886 73.5068 74.2038 74.3505 74.9760 75.3651 75.4528 78.3457 79.8225 686.5234 687.9351 689.7386 690.3483 693.4304 695.0839 695.7298 696.1288 698.5535 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 -0.921835 0.463685 0.455060 0.508095 0.485986 0.465151 -0.866052 0.474380 -0.915160 0.504573 0.474212 0.500755 -0.844834 0.486612 -0.939758 0.474217 -0.902610 0.466249 -0.897473 0.479261 0.477422 -0.897316 0.474593 0.474752 -0.903673 0.473298 0.477720 0.472686 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 8.9218 0.5363 0.5449 0.4919 0.5140 0.5348 8.8661 0.5256 8.9152 0.4954 0.5258 0.4992 8.8448 0.5134 8.9398 0.5258 8.9026 0.5338 8.8975 0.5207 0.5226 8.8973 0.5254 0.5252 8.9037 0.5267 0.5223 0.5273 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 -0.9218 0.4637 0.4551 0.5081 0.4860 0.4652 -0.8661 0.4744 -0.9152 0.5046 0.4742 0.5008 -0.8448 0.4866 -0.9398 0.4742 -0.9026 0.4662 -0.8975 0.4793 0.4774 -0.8973 0.4746 0.4748 -0.9037 0.4733 0.4777 0.4727 1.6276 0.8050 0.8035 0.7640 0.7479 0.7684 1.6910 0.7592 1.6626 0.7728 0.7593 0.7770 1.7634 0.7473 1.6272 0.7961 1.6495 0.8030 1.6960 0.7562 0.7964 1.6982 0.7988 0.7605 1.6645 0.7607 0.7960 0.8030 1.6276 0.8050 0.8035 0.7640 0.7479 0.7684 1.6910 0.7592 1.6626 0.7728 0.7593 0.7770 1.7634 0.7473 1.6272 0.7961 1.6495 0.8030 1.6960 0.7562 0.7964 1.6982 0.7988 0.7605 1.6645 0.7607 0.7960 0.8030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6884 0.7251 0.1758 0.1169 0.4947 0.2698 0.7471 0.7694 0.7606 0.7607 0.1575 0.5601 0.5455 0.2097 0.2299 0.7468 0.1309 0.6630 0.6444 0.6748 0.1767 0.1280 0.7535 0.6175 0.6199 0.7578 0.1527 0.7612 0.6408 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010170027 -686.975196965491 0.55976 0.32375 0.88351 -0.23338 0.57445 0.34108 -0.82825 0.03743 -0.79082 1.23382 3.13613 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:.3747,-2.4229,-.4062;1.0423,-1.8173,-.779;.2605,-2.1256,.508;.7706,1.3198,.7874;2.0358,-.2951,-2.2882;-3.1191,-2.7581,1.5112;2.6168,3.785,-.7567;3.4654,4.0837,-.4135;-.2542,1.224,1.0395;-.3851,.3202,1.4922;1.9796,4.3946,-.3693;-.7951,1.2021,.1664;2.2719,-.6181,-1.4114;3.148,-1.0054,-1.5177;2.1387,1.4035,.4407;2.2661,.7136,-.2446;-3.0384,-1.8194,1.3138;-2.8188,-1.7855,.3608;-.5844,-1.0922,2.0785;-.4759,-1.1261,3.0352;-1.5194,-1.3672,1.8923;-2.0047,-1.5377,-1.2321;-1.1135,-1.9157,-1.0171;-2.2997,-1.9748,-2.0374;-1.5847,1.1165,-1.1252;-2.4455,1.5165,-.9589;-1.7698,.1546,-1.248;2.3145,2.2655,-.0058; 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 601.2480464667 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 2.298e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.133 sec Total time needed 0.140 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:.3747,-2.4229,-.4062;1.0423,-1.8173,-.779;.2605,-2.1256,.508;.7706,1.3198,.7874;2.0358,-.2951,-2.2882;-3.1191,-2.7581,1.5112;2.6168,3.785,-.7567;3.4654,4.0837,-.4135;-.2542,1.224,1.0395;-.3851,.3202,1.4922;1.9796,4.3946,-.3693;-.7951,1.2021,.1664;2.2719,-.6181,-1.4114;3.148,-1.0054,-1.5177;2.1387,1.4035,.4407;2.2661,.7136,-.2446;-3.0384,-1.8194,1.3138;-2.8188,-1.7855,.3608;-.5844,-1.0922,2.0785;-.4759,-1.1261,3.0352;-1.5194,-1.3672,1.8923;-2.0047,-1.5377,-1.2321;-1.1135,-1.9157,-1.0171;-2.2997,-1.9748,-2.0374;-1.5847,1.1165,-1.1252;-2.4455,1.5165,-.9589;-1.7698,.1546,-1.248;2.3145,2.2655,-.0058; 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 2022 GEPOL Volume 1056.0016 GEPOL Surface-area 852.5344 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04096367 601.24804647 -1288.28901013 -2131.46167772 843.17266758 -0.13866206 -1369.67743383 682.63647017 2.00645218 44.999989404511 44.999989404511 89.999978809022 -45.137590207032 -4.026120351780 -49.163710558812 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2927 -531.0039 -530.6350 -530.6277 -530.5303 -530.4918 -530.3565 -530.3098 -530.1677 -31.7933 -30.9673 -30.7426 -30.6375 -30.6053 -30.2559 -30.1585 -30.0167 -29.8490 -17.0753 -17.0483 -16.5893 -16.5288 -16.3730 -16.3301 -16.2048 -16.1650 -16.0117 -15.8730 -13.7231 -13.5073 -13.2528 -12.8181 -12.5292 -12.3315 -12.1909 -12.0538 -11.6611 -10.7187 -10.6472 -10.4765 -10.4373 -10.3412 -10.2755 -10.1907 -10.0951 2.7360 3.5452 3.8773 4.3334 4.7360 5.1037 6.0610 6.0704 6.1413 6.2481 7.4985 7.9368 8.1440 8.8098 9.1639 9.3314 9.6464 10.0672 10.6052 21.0063 21.2245 22.1348 22.7821 23.0799 23.2000 23.2932 23.6928 23.7965 24.1047 24.8980 25.1181 25.2198 25.8676 26.1495 26.3506 26.7142 26.7905 27.0238 27.3226 27.7105 27.8985 28.1781 28.6196 28.9680 29.5829 30.5223 30.8277 31.0610 31.2588 31.5386 31.5844 31.7322 31.9210 32.2853 32.8677 33.2609 33.5412 34.0690 34.4903 35.2407 35.8307 37.0692 37.7158 39.0171 39.2340 46.2892 46.8034 46.9054 46.9972 47.6374 47.7166 47.8784 47.9427 48.0000 48.0475 48.0760 48.1423 48.2393 48.2749 48.3198 48.3742 48.4131 48.4872 48.5947 48.7218 48.7823 48.9553 49.1132 49.6701 49.8978 50.0407 51.4770 52.3377 52.5034 52.9261 53.3525 53.8448 53.9352 54.1499 54.5450 64.7978 64.9794 67.7722 68.3550 68.6976 69.5894 69.8895 71.2363 72.1643 72.4707 72.9883 73.5066 74.2043 74.3506 74.9758 75.3653 75.4529 78.3452 79.8222 686.5237 687.9349 689.7386 690.3490 693.4310 695.0843 695.7298 696.1296 698.5528 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 -0.921847 0.463717 0.455038 0.508084 0.485993 0.465149 -0.866059 0.474392 -0.915156 0.504583 0.474217 0.500749 -0.844852 0.486615 -0.939726 0.474197 -0.902602 0.466235 -0.897497 0.479259 0.477439 -0.897316 0.474593 0.474745 -0.903643 0.473310 0.477707 0.472676 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 8.9218 0.5363 0.5450 0.4919 0.5140 0.5349 8.8661 0.5256 8.9152 0.4954 0.5258 0.4993 8.8449 0.5134 8.9397 0.5258 8.9026 0.5338 8.8975 0.5207 0.5226 8.8973 0.5254 0.5253 8.9036 0.5267 0.5223 0.5273 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 -0.9218 0.4637 0.4550 0.5081 0.4860 0.4651 -0.8661 0.4744 -0.9152 0.5046 0.4742 0.5007 -0.8449 0.4866 -0.9397 0.4742 -0.9026 0.4662 -0.8975 0.4793 0.4774 -0.8973 0.4746 0.4747 -0.9036 0.4733 0.4777 0.4727 1.6276 0.8050 0.8036 0.7640 0.7479 0.7684 1.6910 0.7591 1.6626 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7962 1.6495 0.8030 1.6960 0.7562 0.7964 1.6982 0.7988 0.7605 1.6646 0.7607 0.7960 0.8030 1.6276 0.8050 0.8036 0.7640 0.7479 0.7684 1.6910 0.7591 1.6626 0.7728 0.7593 0.7770 1.7634 0.7473 1.6273 0.7962 1.6495 0.8030 1.6960 0.7562 0.7964 1.6982 0.7988 0.7605 1.6646 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