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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8887,1.3173,-.894;-1.0871,1.6275,-.4284;-2.5399,1.2158,-.1928;1.3333,-.7354,.5444;-.9898,.554,2.5827;-.5504,1.1893,1.9891;-1.1644,-1.3286,-1.373;-.3108,-1.2452,-1.8388;-.4438,.551,3.3748;-1.4546,-.4033,-1.2387;1.9698,-.1102,.1095;2.8098,-.2236,.5656;1.4305,-1.0064,-2.4614;1.7656,-1.9062,-2.5179;1.7529,-.6817,-1.5986;.0079,-1.6334,1.11;-.4065,-.9413,1.6615;-.4837,-1.5998,.26;.3425,2.0197,.5957;1.0428,1.3563,.4137;.7648,2.8833,.5493; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7293506234 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 3.433e-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 0.006 sec Total time needed 0.011 sec 0 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 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8887,1.3173,-.894;-1.0871,1.6275,-.4284;-2.5399,1.2158,-.1928;1.3333,-.7354,.5444;-.9898,.554,2.5827;-.5504,1.1893,1.9891;-1.1644,-1.3286,-1.373;-.3108,-1.2452,-1.8388;-.4438,.551,3.3748;-1.4546,-.4033,-1.2387;1.9698,-.1102,.1095;2.8098,-.2236,.5656;1.4305,-1.0064,-2.4614;1.7656,-1.9062,-2.5179;1.7529,-.6817,-1.5986;.0079,-1.6334,1.11;-.4065,-.9413,1.6615;-.4837,-1.5998,.26;.3425,2.0197,.5957;1.0428,1.3563,.4137;.7648,2.8833,.5493; 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 1535 GEPOL Volume 821.1009 GEPOL Surface-area 662.7799 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00931578 392.72935062 -926.73866640 -1518.34825272 591.60958632 -0.06829715 -1064.67071622 530.66140044 2.00630895 35.000004565889 35.000004565889 70.000009131777 -35.077357523327 -3.125891361800 -38.203248885127 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3919 -530.3882 -530.1201 -530.0659 -530.0348 -529.7929 -529.6900 -30.6101 -30.2575 -30.0917 -30.0500 -29.8963 -29.6531 -29.3256 -16.4958 -16.1230 -15.8619 -15.7909 -15.7276 -15.6315 -15.5134 -13.1633 -12.9279 -12.4963 -12.2172 -12.0775 -12.0437 -11.5223 -10.3099 -10.1829 -10.0250 -9.9598 -9.9317 -9.8064 -9.6128 2.8960 4.1500 4.6904 4.9600 5.2855 6.0616 7.2649 7.7241 8.1580 8.5333 9.0827 9.4243 9.5007 9.5566 22.7698 22.8638 22.9538 23.2735 24.0736 24.2609 24.8172 25.0741 25.5223 25.6741 26.3190 26.5502 26.7071 27.4348 27.7497 28.0223 28.3554 28.6795 29.1538 29.6227 30.8216 30.9534 31.2773 31.4367 32.1490 32.5107 32.7124 33.0410 33.8773 34.4048 34.8263 35.7474 37.6023 39.2640 39.7340 46.4495 47.3560 47.9955 48.1584 48.2773 48.3850 48.4273 48.4964 48.5594 48.6319 48.7105 48.8037 48.8247 48.8882 49.1348 49.1649 49.3853 49.4229 49.6089 49.9926 50.7837 52.2891 53.3163 53.5198 53.8117 54.2160 55.3043 56.2336 67.7916 67.9555 68.3988 69.4161 69.6257 69.9342 71.0972 73.2232 73.4396 73.8199 74.2994 74.7240 74.8891 75.1987 686.8015 688.8548 691.6986 693.6729 694.2935 695.0556 696.8110 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.910277 0.461045 0.458004 0.465881 -0.907095 0.459537 -0.948992 0.441839 0.460075 0.446278 -0.897511 0.471762 -0.911086 0.457434 0.458417 -0.946825 0.445846 0.446431 -0.895873 0.471765 0.473345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9103 0.5390 0.5420 0.5341 8.9071 0.5405 8.9490 0.5582 0.5399 0.5537 8.8975 0.5282 8.9111 0.5426 0.5416 8.9468 0.5542 0.5536 8.8959 0.5282 0.5267 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4610 0.4580 0.4659 -0.9071 0.4595 -0.9490 0.4418 0.4601 0.4463 -0.8975 0.4718 -0.9111 0.4574 0.4584 -0.9468 0.4458 0.4464 -0.8959 0.4718 0.4733 1.6297 0.8107 0.7744 0.8091 1.6304 0.8090 1.5850 0.8303 0.7729 0.8277 1.6903 0.7631 1.6241 0.7752 0.8119 1.5936 0.8271 0.8299 1.6885 0.7984 0.7620 1.6297 0.8107 0.7744 0.8091 1.6304 0.8090 1.5850 0.8303 0.7729 0.8277 1.6903 0.7631 1.6241 0.7752 0.8119 1.5936 0.8271 0.8299 1.6885 0.7984 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6803 0.7752 0.1446 0.1289 0.6191 0.1858 0.6903 0.7747 0.1382 0.1146 0.6952 0.6836 0.1603 0.1366 0.7611 0.1269 0.1437 0.7770 0.6839 0.6893 0.6706 0.6509 0.7592 0 1 0 2 0 9 1 18 3 10 3 15 4 5 4 8 4 16 5 18 6 7 6 9 6 17 7 12 10 11 10 14 10 19 12 13 12 14 15 16 15 17 18 19 18 20 -0.007577472 -533.957606256273 2.31114 0.28533 2.59646 1.21667 0.39293 1.60959 1.83480 0.16454 1.99934 3.65100 9.28009 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8886,1.3171,-.8947;-1.0879,1.6285,-.4284;-2.5409,1.2166,-.1944;1.3356,-.7365,.5413;-.9896,.5538,2.5831;-.5511,1.1872,1.987;-1.1631,-1.3282,-1.3726;-.3104,-1.2475,-1.8405;-.4406,.5505,3.373;-1.4522,-.4022,-1.2418;1.9705,-.1079,.1092;2.8106,-.2212,.5651;1.4321,-1.0079,-2.4623;1.7627,-1.9099,-2.511;1.7509,-.6797,-1.5995;.0087,-1.632,1.108;-.403,-.9418,1.6639;-.4916,-1.6003,.263;.3411,2.0202,.5941;1.0414,1.3574,.4098;.7652,2.883,.5605; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7378557426 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 3.436e-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 0.018 sec Total time needed 0.023 sec 0 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 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8886,1.3171,-.8947;-1.0879,1.6285,-.4284;-2.5409,1.2166,-.1944;1.3356,-.7365,.5413;-.9896,.5538,2.5831;-.5511,1.1872,1.987;-1.1631,-1.3282,-1.3726;-.3104,-1.2475,-1.8405;-.4406,.5505,3.373;-1.4522,-.4022,-1.2418;1.9705,-.1079,.1092;2.8106,-.2212,.5651;1.4321,-1.0079,-2.4623;1.7627,-1.9099,-2.511;1.7509,-.6797,-1.5995;.0087,-1.632,1.108;-.403,-.9418,1.6639;-.4916,-1.6003,.263;.3411,2.0202,.5941;1.0414,1.3574,.4098;.7652,2.883,.5605; 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 1533 GEPOL Volume 821.1580 GEPOL Surface-area 662.8011 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00933327 392.73785574 -926.74718901 -1518.36816162 591.62097261 -0.06818552 -1064.67286553 530.66353226 2.00630494 35.000007878214 35.000007878214 70.000015756427 -35.077575621396 -3.125911179456 -38.203486800851 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3939 -530.3894 -530.1190 -530.0647 -530.0367 -529.7913 -529.6895 -30.6115 -30.2589 -30.0919 -30.0510 -29.8973 -29.6529 -29.3243 -16.4974 -16.1231 -15.8612 -15.7932 -15.7270 -15.6305 -15.5146 -13.1668 -12.9288 -12.4951 -12.2164 -12.0803 -12.0433 -11.5206 -10.3138 -10.1810 -10.0243 -9.9604 -9.9322 -9.8095 -9.6064 2.8973 4.1503 4.6911 4.9594 5.2876 6.0637 7.2624 7.7236 8.1579 8.5371 9.0838 9.4226 9.4963 9.5603 22.7668 22.8627 22.9494 23.2684 24.0758 24.2614 24.8207 25.0676 25.5235 25.6768 26.3165 26.5479 26.7055 27.4382 27.7573 28.0186 28.3574 28.6797 29.1551 29.6337 30.8238 30.9518 31.2662 31.4381 32.1528 32.5018 32.6992 33.0410 33.8840 34.4140 34.8247 35.7566 37.5880 39.2430 39.7397 46.4476 47.3423 47.9941 48.1582 48.2714 48.3818 48.4301 48.4955 48.5563 48.6317 48.7081 48.8045 48.8256 48.8873 49.1307 49.1678 49.3871 49.4252 49.5996 49.9950 50.7894 52.2782 53.3245 53.5261 53.8140 54.2119 55.3046 56.2180 67.8037 67.9534 68.3963 69.4319 69.5860 69.9382 71.1075 73.2333 73.4454 73.8276 74.2698 74.7233 74.8975 75.2121 686.8015 688.8565 691.6986 693.6704 694.2881 695.0495 696.7952 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.910319 0.461213 0.457996 0.465986 -0.907149 0.459399 -0.948966 0.441727 0.460041 0.446346 -0.897575 0.471764 -0.911027 0.457452 0.458321 -0.946874 0.445786 0.446587 -0.895888 0.471863 0.473319 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9103 0.5388 0.5420 0.5340 8.9071 0.5406 8.9490 0.5583 0.5400 0.5537 8.8976 0.5282 8.9110 0.5425 0.5417 8.9469 0.5542 0.5534 8.8959 0.5281 0.5267 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4612 0.4580 0.4660 -0.9071 0.4594 -0.9490 0.4417 0.4600 0.4463 -0.8976 0.4718 -0.9110 0.4575 0.4583 -0.9469 0.4458 0.4466 -0.8959 0.4719 0.4733 1.6296 0.8105 0.7745 0.8091 1.6304 0.8093 1.5849 0.8304 0.7729 0.8276 1.6903 0.7631 1.6242 0.7752 0.8120 1.5935 0.8271 0.8296 1.6886 0.7983 0.7621 1.6296 0.8105 0.7745 0.8091 1.6304 0.8093 1.5849 0.8304 0.7729 0.8276 1.6903 0.7631 1.6242 0.7752 0.8120 1.5935 0.8271 0.8296 1.6886 0.7983 0.7621 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.7752 0.1446 0.1288 0.6192 0.1855 0.6903 0.7747 0.1383 0.1149 0.6955 0.6835 0.1601 0.1365 0.7611 0.1268 0.1438 0.7770 0.6841 0.6893 0.6708 0.6508 0.7593 0 1 0 2 0 9 1 18 3 10 3 15 4 5 4 8 4 16 5 18 6 7 6 9 6 17 7 12 10 11 10 14 10 19 12 13 12 14 15 16 15 17 18 19 18 20 -0.007577292 -533.957630913602 2.30288 0.28536 2.58824 1.21053 0.39289 1.60342 1.84634 0.16403 2.01037 3.64850 9.27376 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8885,1.3176,-.8958;-1.0878,1.6289,-.4295;-2.5409,1.2171,-.1954;1.3345,-.7336,.5433;-.9886,.5534,2.5831;-.5507,1.1871,1.9867;-1.164,-1.3283,-1.3731;-.311,-1.2463,-1.8402;-.4389,.5503,3.3725;-1.4534,-.4027,-1.2401;1.9698,-.1075,.1083;2.8103,-.2202,.5638;1.4315,-1.0099,-2.462;1.762,-1.9119,-2.5093;1.7513,-.6804,-1.6001;.0087,-1.6327,1.109;-.4056,-.941,1.661;-.4856,-1.6015,.2604;.3404,2.0204,.5936;1.0413,1.3576,.4117;.7653,2.883,.5649; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7303507713 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 3.436e-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 0.029 sec Total time needed 0.034 sec 0 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 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8885,1.3176,-.8958;-1.0878,1.6289,-.4295;-2.5409,1.2171,-.1954;1.3345,-.7336,.5433;-.9886,.5534,2.5831;-.5507,1.1871,1.9867;-1.164,-1.3283,-1.3731;-.311,-1.2463,-1.8402;-.4389,.5503,3.3725;-1.4534,-.4027,-1.2401;1.9698,-.1075,.1083;2.8103,-.2202,.5638;1.4315,-1.0099,-2.462;1.762,-1.9119,-2.5093;1.7513,-.6804,-1.6001;.0087,-1.6327,1.109;-.4056,-.941,1.661;-.4856,-1.6015,.2604;.3404,2.0204,.5936;1.0413,1.3576,.4117;.7653,2.883,.5649; 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 1533 GEPOL Volume 821.1560 GEPOL Surface-area 662.7736 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00931594 392.73035077 -926.73966671 -1518.34517871 591.60551200 -0.06835025 -1064.67222249 530.66290655 2.00630609 35.000006647005 35.000006647005 70.000013294009 -35.077582609440 -3.125909770723 -38.203492380163 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3927 -530.3893 -530.1198 -530.0638 -530.0386 -529.7895 -529.6875 -30.6121 -30.2593 -30.0921 -30.0511 -29.8983 -29.6527 -29.3247 -16.4983 -16.1224 -15.8613 -15.7938 -15.7283 -15.6309 -15.5134 -13.1652 -12.9291 -12.4966 -12.2161 -12.0810 -12.0433 -11.5213 -10.3123 -10.1826 -10.0243 -9.9600 -9.9325 -9.8074 -9.6097 2.8966 4.1510 4.6912 4.9603 5.2880 6.0633 7.2640 7.7243 8.1589 8.5392 9.0823 9.4221 9.4989 9.5600 22.7690 22.8652 22.9481 23.2659 24.0780 24.2623 24.8198 25.0710 25.5212 25.6742 26.3188 26.5466 26.7067 27.4394 27.7578 28.0232 28.3525 28.6757 29.1538 29.6321 30.8293 30.9562 31.2792 31.4369 32.1522 32.4988 32.6960 33.0411 33.8808 34.4196 34.8230 35.7531 37.5981 39.2526 39.7443 46.4486 47.3496 47.9964 48.1575 48.2710 48.3828 48.4297 48.4954 48.5559 48.6329 48.7092 48.8039 48.8251 48.8867 49.1334 49.1651 49.3864 49.4257 49.6047 49.9916 50.7850 52.2790 53.3189 53.5255 53.8152 54.2158 55.3025 56.2358 67.8067 67.9505 68.3935 69.4340 69.6098 69.9392 71.1028 73.2334 73.4383 73.8290 74.2844 74.7355 74.8970 75.1990 686.7991 688.8602 691.7039 693.6722 694.2930 695.0565 696.8040 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.910330 0.461226 0.458000 0.465937 -0.907147 0.459389 -0.948998 0.441761 0.460037 0.446296 -0.897487 0.471767 -0.911009 0.457456 0.458338 -0.946903 0.445805 0.446499 -0.895809 0.471853 0.473317 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9103 0.5388 0.5420 0.5341 8.9071 0.5406 8.9490 0.5582 0.5400 0.5537 8.8975 0.5282 8.9110 0.5425 0.5417 8.9469 0.5542 0.5535 8.8958 0.5281 0.5267 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4612 0.4580 0.4659 -0.9071 0.4594 -0.9490 0.4418 0.4600 0.4463 -0.8975 0.4718 -0.9110 0.4575 0.4583 -0.9469 0.4458 0.4465 -0.8958 0.4719 0.4733 1.6296 0.8105 0.7744 0.8091 1.6304 0.8093 1.5849 0.8304 0.7729 0.8277 1.6904 0.7631 1.6243 0.7752 0.8120 1.5935 0.8271 0.8298 1.6887 0.7983 0.7621 1.6296 0.8105 0.7744 0.8091 1.6304 0.8093 1.5849 0.8304 0.7729 0.8277 1.6904 0.7631 1.6243 0.7752 0.8120 1.5935 0.8271 0.8298 1.6887 0.7983 0.7621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.7752 0.1446 0.1288 0.6193 0.1855 0.6902 0.7747 0.1384 0.1150 0.6954 0.6836 0.1601 0.1365 0.7611 0.1268 0.1438 0.7770 0.6841 0.6892 0.6708 0.6508 0.7593 0 1 0 2 0 9 1 18 3 10 3 15 4 5 4 8 4 16 5 18 6 7 6 9 6 17 7 12 10 11 10 14 10 19 12 13 12 14 15 16 15 17 18 19 18 20 -0.007578234 -533.957608376802 2.30734 0.28603 2.59337 1.21564 0.39379 1.60943 1.85052 0.16432 2.01485 3.65725 9.29598 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8882,1.3185,-.8969;-1.0879,1.6299,-.43;-2.5409,1.2172,-.1971;1.3341,-.7338,.5407;-.9873,.5518,2.5824;-.55,1.1866,1.9866;-1.1654,-1.3281,-1.3736;-.3115,-1.2476,-1.8393;-.4389,.5502,3.3727;-1.4535,-.4019,-1.2415;1.9693,-.1058,.108;2.8094,-.2188,.5639;1.4314,-1.0118,-2.4612;1.762,-1.9138,-2.5082;1.7516,-.6821,-1.5996;.0095,-1.6337,1.1075;-.4018,-.9432,1.6634;-.4868,-1.5977,.2604;.3398,2.021,.5955;1.0406,1.3584,.4122;.7644,2.8838,.5669; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7284391674 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 3.434e-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 0.005 sec Total time needed 0.011 sec 0 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 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8882,1.3185,-.8969;-1.0879,1.6299,-.43;-2.5409,1.2172,-.1971;1.3341,-.7338,.5407;-.9873,.5518,2.5824;-.55,1.1866,1.9866;-1.1654,-1.3281,-1.3736;-.3115,-1.2476,-1.8393;-.4389,.5502,3.3727;-1.4535,-.4019,-1.2415;1.9693,-.1058,.108;2.8094,-.2188,.5639;1.4314,-1.0118,-2.4612;1.762,-1.9138,-2.5082;1.7516,-.6821,-1.5996;.0095,-1.6337,1.1075;-.4018,-.9432,1.6634;-.4868,-1.5977,.2604;.3398,2.021,.5955;1.0406,1.3584,.4122;.7644,2.8838,.5669; 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 1533 GEPOL Volume 821.1555 GEPOL Surface-area 662.7221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00934246 392.72843917 -926.73778163 -1518.34154955 591.60376792 -0.06838833 -1064.67231687 530.66297441 2.00630601 35.000005939101 35.000005939101 70.000011878202 -35.077543018276 -3.125915376979 -38.203458395255 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3940 -530.3919 -530.1151 -530.0662 -530.0355 -529.7933 -529.6897 -30.6125 -30.2595 -30.0914 -30.0504 -29.8984 -29.6530 -29.3257 -16.4986 -16.1237 -15.8609 -15.7929 -15.7262 -15.6321 -15.5137 -13.1656 -12.9278 -12.4964 -12.2174 -12.0791 -12.0456 -11.5222 -10.3129 -10.1830 -10.0223 -9.9605 -9.9325 -9.8067 -9.6123 2.8972 4.1513 4.6911 4.9590 5.2876 6.0642 7.2640 7.7257 8.1582 8.5412 9.0831 9.4229 9.5000 9.5597 22.7682 22.8652 22.9507 23.2663 24.0770 24.2608 24.8191 25.0739 25.5209 25.6738 26.3186 26.5476 26.7090 27.4389 27.7611 28.0228 28.3506 28.6797 29.1511 29.6369 30.8247 30.9531 31.2785 31.4375 32.1532 32.4999 32.6960 33.0442 33.8761 34.4161 34.8291 35.7543 37.5938 39.2701 39.7486 46.4503 47.3524 47.9968 48.1560 48.2706 48.3830 48.4296 48.4947 48.5564 48.6313 48.7108 48.8038 48.8253 48.8873 49.1349 49.1646 49.3877 49.4249 49.6090 49.9898 50.7800 52.2753 53.3220 53.5240 53.8129 54.2113 55.3094 56.2227 67.8066 67.9611 68.3956 69.4337 69.6158 69.9384 71.0988 73.2370 73.4514 73.8261 74.2838 74.7241 74.8924 75.2055 686.8009 688.8585 691.7085 693.6738 694.2939 695.0564 696.8089 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.910287 0.461243 0.458017 0.465878 -0.907226 0.459380 -0.948974 0.441768 0.459996 0.446315 -0.897480 0.471793 -0.910960 0.457435 0.458352 -0.946924 0.445796 0.446489 -0.895810 0.471867 0.473333 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9103 0.5388 0.5420 0.5341 8.9072 0.5406 8.9490 0.5582 0.5400 0.5537 8.8975 0.5282 8.9110 0.5426 0.5416 8.9469 0.5542 0.5535 8.8958 0.5281 0.5267 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4612 0.4580 0.4659 -0.9072 0.4594 -0.9490 0.4418 0.4600 0.4463 -0.8975 0.4718 -0.9110 0.4574 0.4584 -0.9469 0.4458 0.4465 -0.8958 0.4719 0.4733 1.6297 0.8104 0.7744 0.8092 1.6303 0.8093 1.5849 0.8304 0.7730 0.8276 1.6904 0.7631 1.6243 0.7752 0.8120 1.5935 0.8271 0.8298 1.6887 0.7983 0.7620 1.6297 0.8104 0.7744 0.8092 1.6303 0.8093 1.5849 0.8304 0.7730 0.8276 1.6904 0.7631 1.6243 0.7752 0.8120 1.5935 0.8271 0.8298 1.6887 0.7983 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6803 0.7752 0.1446 0.1287 0.6192 0.1856 0.6900 0.7747 0.1384 0.1153 0.6954 0.6836 0.1602 0.1365 0.7611 0.1267 0.1438 0.7770 0.6841 0.6892 0.6707 0.6507 0.7593 0 1 0 2 0 9 1 18 3 10 3 15 4 5 4 8 4 16 5 18 6 7 6 9 6 17 7 12 10 11 10 14 10 19 12 13 12 14 15 16 15 17 18 19 18 20 -0.007577991 -533.957627966815 2.30795 0.28594 2.59389 1.21791 0.39426 1.61217 1.85430 0.16357 2.01787 3.66048 9.30421 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8882,1.3185,-.8969;-1.0879,1.6299,-.43;-2.5409,1.2172,-.1971;1.3341,-.7338,.5407;-.9873,.5518,2.5824;-.55,1.1866,1.9866;-1.1654,-1.3281,-1.3736;-.3115,-1.2476,-1.8393;-.4389,.5502,3.3727;-1.4535,-.4019,-1.2415;1.9693,-.1058,.108;2.8094,-.2188,.5639;1.4314,-1.0118,-2.4612;1.762,-1.9138,-2.5082;1.7516,-.6821,-1.5996;.0095,-1.6337,1.1075;-.4018,-.9432,1.6634;-.4868,-1.5977,.2604;.3398,2.021,.5955;1.0406,1.3584,.4122;.7644,2.8838,.5669; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7284391674 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 3.434e-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 0.006 sec Total time needed 0.012 sec 0 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 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8882,1.3185,-.8969;-1.0879,1.6299,-.43;-2.5409,1.2172,-.1971;1.3341,-.7338,.5407;-.9873,.5518,2.5824;-.55,1.1866,1.9866;-1.1654,-1.3281,-1.3736;-.3115,-1.2476,-1.8393;-.4389,.5502,3.3727;-1.4535,-.4019,-1.2415;1.9693,-.1058,.108;2.8094,-.2188,.5639;1.4314,-1.0118,-2.4612;1.762,-1.9138,-2.5082;1.7516,-.6821,-1.5996;.0095,-1.6337,1.1075;-.4018,-.9432,1.6634;-.4868,-1.5977,.2604;.3398,2.021,.5955;1.0406,1.3584,.4122;.7644,2.8838,.5669; 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 1533 GEPOL Volume 821.1555 GEPOL Surface-area 662.7221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00935175 392.72843917 -926.73779091 -1518.34161612 591.60382521 -0.06838276 -1064.67243608 530.66308433 2.00630582 35.000005939126 35.000005939126 70.000011878253 -35.077531301006 -3.125915549447 -38.203446850454 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3938 -530.3904 -530.1183 -530.0656 -530.0380 -529.7910 -529.6896 -30.6125 -30.2595 -30.0917 -30.0506 -29.8986 -29.6529 -29.3255 -16.4986 -16.1237 -15.8612 -15.7932 -15.7263 -15.6318 -15.5137 -13.1657 -12.9278 -12.4967 -12.2175 -12.0793 -12.0457 -11.5223 -10.3128 -10.1828 -10.0229 -9.9608 -9.9330 -9.8063 -9.6120 2.8972 4.1512 4.6910 4.9589 5.2875 6.0642 7.2641 7.7257 8.1582 8.5409 9.0830 9.4231 9.4999 9.5596 22.7683 22.8651 22.9506 23.2663 24.0770 24.2607 24.8190 25.0742 25.5206 25.6738 26.3184 26.5475 26.7090 27.4388 27.7610 28.0228 28.3505 28.6797 29.1511 29.6367 30.8246 30.9531 31.2787 31.4375 32.1529 32.5000 32.6959 33.0441 33.8761 34.4159 34.8292 35.7543 37.5939 39.2702 39.7485 46.4502 47.3523 47.9965 48.1563 48.2703 48.3828 48.4296 48.4949 48.5562 48.6314 48.7107 48.8036 48.8251 48.8872 49.1348 49.1646 49.3875 49.4246 49.6090 49.9899 50.7799 52.2754 53.3218 53.5241 53.8132 54.2112 55.3092 56.2224 67.8063 67.9607 68.3953 69.4337 69.6160 69.9384 71.0989 73.2368 73.4510 73.8259 74.2840 74.7242 74.8925 75.2055 686.8008 688.8583 691.7069 693.6732 694.2944 695.0566 696.8098 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.910264 0.461226 0.458028 0.465855 -0.907284 0.459406 -0.948949 0.441779 0.459988 0.446315 -0.897471 0.471796 -0.910964 0.457432 0.458357 -0.946905 0.445833 0.446414 -0.895813 0.471878 0.473342 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9103 0.5388 0.5420 0.5341 8.9073 0.5406 8.9489 0.5582 0.5400 0.5537 8.8975 0.5282 8.9110 0.5426 0.5416 8.9469 0.5542 0.5536 8.8958 0.5281 0.5267 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4612 0.4580 0.4659 -0.9073 0.4594 -0.9489 0.4418 0.4600 0.4463 -0.8975 0.4718 -0.9110 0.4574 0.4584 -0.9469 0.4458 0.4464 -0.8958 0.4719 0.4733 1.6297 0.8105 0.7744 0.8092 1.6302 0.8093 1.5850 0.8303 0.7730 0.8276 1.6904 0.7631 1.6243 0.7752 0.8119 1.5935 0.8271 0.8299 1.6887 0.7983 0.7620 1.6297 0.8105 0.7744 0.8092 1.6302 0.8093 1.5850 0.8303 0.7730 0.8276 1.6904 0.7631 1.6243 0.7752 0.8119 1.5935 0.8271 0.8299 1.6887 0.7983 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6803 0.7752 0.1446 0.1286 0.6192 0.1856 0.6899 0.7747 0.1384 0.1153 0.6954 0.6836 0.1602 0.1365 0.7611 0.1267 0.1439 0.7770 0.6841 0.6892 0.6708 0.6507 0.7593 0 1 0 2 0 9 1 18 3 10 3 15 4 5 4 8 4 16 5 18 6 7 6 9 6 17 7 12 10 11 10 14 10 19 12 13 12 14 15 16 15 17 18 19 18 20 -0.007577991 -533.957637249410 2.30795 0.28591 2.59386 1.21791 0.39436 1.61226 1.85430 0.16322 2.01752 3.66031 9.30376