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:-2.3266,-.3563,-1.4946;-1.765,-1.1119,-1.2427;-1.9035,.0029,-2.2808;1.5894,-.0047,1.4328;-.384,-2.1795,-.5286;.3203,-1.6287,-.9466;-1.5645,1.1154,.7727;-1.1126,.4099,1.2725;-.1749,-3.0925,-.75;-1.8567,.6758,-.0508;2.2114,.5413,.9281;1.7057,1.3669,.7559;1.3931,-.4049,-1.5279;.7579,.2873,-1.76;1.782,-.0908,-.681;-.0573,-.9976,1.9263;-.3853,-1.5067,2.6754;-.1787,-1.5666,1.1386;.5814,2.6486,.2319;-.2441,2.1191,.3763;.7188,2.6302,-.7232; 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 395.2348551402 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 3.493e-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 0.010 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:-2.3266,-.3563,-1.4946;-1.765,-1.1119,-1.2427;-1.9035,.0029,-2.2808;1.5894,-.0047,1.4328;-.384,-2.1795,-.5286;.3203,-1.6287,-.9466;-1.5645,1.1154,.7727;-1.1126,.4099,1.2725;-.1749,-3.0925,-.75;-1.8567,.6758,-.0508;2.2114,.5413,.9281;1.7057,1.3669,.7559;1.3931,-.4049,-1.5279;.7579,.2873,-1.76;1.782,-.0908,-.681;-.0573,-.9976,1.9263;-.3853,-1.5067,2.6754;-.1787,-1.5666,1.1386;.5814,2.6486,.2319;-.2441,2.1191,.3763;.7188,2.6302,-.7232; 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 1536 GEPOL Volume 823.3763 GEPOL Surface-area 665.7682 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00913340 395.23485514 -929.24398854 -1522.59711248 593.35312394 -0.07405960 -1064.63225242 530.62311902 2.00638120 35.000072910673 35.000072910673 70.000145821346 -35.070927516284 -3.124644684474 -38.195572200758 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 -530.3531 -530.2668 -530.1791 -530.1696 -529.9520 -529.8607 -529.8593 -30.5626 -30.1729 -30.1583 -30.1098 -29.8197 -29.6645 -29.4103 -16.4316 -16.0443 -15.8291 -15.7905 -15.7492 -15.6075 -15.5623 -13.1911 -12.7107 -12.5320 -12.4464 -12.0983 -11.9987 -11.6042 -10.2433 -10.1359 -10.0863 -10.0138 -9.9034 -9.8026 -9.6960 2.5345 4.0006 4.3757 5.1207 5.9279 6.2239 6.9543 7.7571 8.3143 8.5955 8.9681 9.1243 9.2498 9.7570 22.4961 22.8225 22.9226 23.2712 23.7111 24.2520 24.8365 25.1288 25.8545 25.8955 26.1414 26.1920 26.8265 26.9543 27.7549 28.1089 28.3923 29.0645 29.4368 29.6911 30.2214 30.6858 31.0129 31.2857 32.2991 32.5030 32.9934 33.3082 33.8381 34.9624 35.2763 36.1671 38.0720 38.8972 39.5615 45.3187 47.7652 48.0342 48.1225 48.3229 48.4210 48.4629 48.5197 48.5575 48.6858 48.7450 48.8285 48.8892 48.9882 49.0299 49.0915 49.3377 49.5178 49.6365 50.0292 51.4029 51.7414 53.1146 53.4988 53.8140 54.3738 54.8649 55.8578 67.1936 67.6196 68.5078 69.0682 69.2361 69.7689 70.3399 73.1503 73.2345 73.9793 74.3354 74.6009 74.7158 75.4129 685.6622 690.9300 691.3317 692.2059 694.6476 695.4272 696.3763 -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 -0.902588 0.457573 0.461462 0.447490 -0.898890 0.469346 -0.940692 0.448772 0.470883 0.448408 -0.936064 0.448601 -0.911404 0.456951 0.453248 -0.898118 0.468470 0.465725 -0.921578 0.457099 0.455304 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 8.9026 0.5424 0.5385 0.5525 8.8989 0.5307 8.9407 0.5512 0.5291 0.5516 8.9361 0.5514 8.9114 0.5430 0.5468 8.8981 0.5315 0.5343 8.9216 0.5429 0.5447 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 -0.9026 0.4576 0.4615 0.4475 -0.8989 0.4693 -0.9407 0.4488 0.4709 0.4484 -0.9361 0.4486 -0.9114 0.4570 0.4532 -0.8981 0.4685 0.4657 -0.9216 0.4571 0.4553 1.6384 0.8110 0.7723 0.8162 1.6851 0.8022 1.5993 0.8215 0.7643 0.8254 1.6053 0.8264 1.6303 0.7811 0.8247 1.6733 0.7663 0.8034 1.6156 0.8192 0.7786 1.6384 0.8110 0.7723 0.8162 1.6851 0.8022 1.5993 0.8215 0.7643 0.8254 1.6053 0.8264 1.6303 0.7811 0.8247 1.6733 0.7663 0.8034 1.6156 0.8192 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6947 0.7726 0.1396 0.1147 0.7234 0.6356 0.7620 0.1368 0.1633 0.6967 0.6866 0.1687 0.1238 0.6738 0.1637 0.1528 0.7683 0.6610 0.7639 0.6626 0.6490 0.7754 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007832833 -533.957945167979 -0.37755 -0.11365 -0.49120 -1.86764 -0.36021 -2.22785 -1.16499 -0.09841 -1.26340 2.60783 6.62858 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:-2.3281,-.3644,-1.4943;-1.7619,-1.1136,-1.238;-1.8883,.0111,-2.2639;1.5867,-.0051,1.43;-.3822,-2.1768,-.5317;.3212,-1.626,-.9514;-1.5665,1.1154,.7705;-1.1152,.412,1.2723;-.1758,-3.0897,-.7556;-1.8499,.6741,-.0546;2.2078,.5407,.924;1.7034,1.366,.7541;1.3956,-.4061,-1.5308;.7585,.2824,-1.7533;1.7789,-.1022,-.678;-.0584,-.9931,1.9237;-.3835,-1.5031,2.6719;-.1812,-1.5619,1.1361;.5812,2.6517,.2285;-.2424,2.1288,.3903;.7069,2.6168,-.7254; 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 395.4580041765 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 3.480e-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 0.010 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:-2.3281,-.3644,-1.4943;-1.7619,-1.1136,-1.238;-1.8883,.0111,-2.2639;1.5867,-.0051,1.43;-.3822,-2.1768,-.5317;.3212,-1.626,-.9514;-1.5665,1.1154,.7705;-1.1152,.412,1.2723;-.1758,-3.0897,-.7556;-1.8499,.6741,-.0546;2.2078,.5407,.924;1.7034,1.366,.7541;1.3956,-.4061,-1.5308;.7585,.2824,-1.7533;1.7789,-.1022,-.678;-.0584,-.9931,1.9237;-.3835,-1.5031,2.6719;-.1812,-1.5619,1.1361;.5812,2.6517,.2285;-.2424,2.1288,.3903;.7069,2.6168,-.7254; 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 1531 GEPOL Volume 822.9691 GEPOL Surface-area 665.3582 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00934374 395.45800418 -929.46734791 -1522.97242136 593.50507345 -0.07444898 -1064.65295269 530.64360895 2.00634274 35.000081929989 35.000081929989 70.000163859977 -35.073781152439 -3.124931023439 -38.198712175878 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 -530.3532 -530.2655 -530.1754 -530.1542 -529.9393 -529.8631 -529.8499 -30.5742 -30.1853 -30.1715 -30.1218 -29.8322 -29.6739 -29.4248 -16.4375 -16.0444 -15.8359 -15.8076 -15.7597 -15.6173 -15.5666 -13.1946 -12.7170 -12.5340 -12.4557 -12.1129 -12.0091 -11.6102 -10.2468 -10.1373 -10.0814 -10.0139 -9.9101 -9.8023 -9.6991 2.5338 4.0053 4.3915 5.1347 5.9488 6.2351 6.9984 7.7882 8.3317 8.6312 8.9791 9.1507 9.2550 9.7683 22.4836 22.8261 22.9241 23.2718 23.7024 24.2431 24.8376 25.1433 25.8585 25.9234 26.1477 26.2133 26.8373 26.9767 27.7532 28.1044 28.4249 29.0762 29.4144 29.7160 30.2521 30.6849 31.0354 31.3056 32.3058 32.5147 32.9800 33.3138 33.9030 35.0087 35.3460 36.2820 38.0944 38.8933 39.6701 45.3273 47.7648 48.0225 48.1173 48.3174 48.4184 48.4489 48.4992 48.5585 48.6827 48.7377 48.8219 48.8834 48.9853 49.0271 49.1026 49.3548 49.5125 49.6256 50.0211 51.3531 51.7223 53.1295 53.4977 53.7935 54.3829 54.8877 55.8847 67.2564 67.7003 68.5097 69.0810 69.2520 69.7858 70.3513 73.2224 73.2766 74.1029 74.3725 74.6011 74.7906 75.4426 685.6733 691.0061 691.3574 692.2419 694.6712 695.4646 696.3793 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 -0.903012 0.457605 0.461276 0.447764 -0.898962 0.469378 -0.940802 0.448773 0.470988 0.447708 -0.935830 0.448541 -0.911509 0.457043 0.453390 -0.897871 0.468501 0.465796 -0.921022 0.456940 0.455306 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 8.9030 0.5424 0.5387 0.5522 8.8990 0.5306 8.9408 0.5512 0.5290 0.5523 8.9358 0.5515 8.9115 0.5430 0.5466 8.8979 0.5315 0.5342 8.9210 0.5431 0.5447 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 -0.9030 0.4576 0.4613 0.4478 -0.8990 0.4694 -0.9408 0.4488 0.4710 0.4477 -0.9358 0.4485 -0.9115 0.4570 0.4534 -0.8979 0.4685 0.4658 -0.9210 0.4569 0.4553 1.6380 0.8114 0.7724 0.8160 1.6852 0.8022 1.5988 0.8215 0.7643 0.8261 1.6059 0.8265 1.6305 0.7810 0.8247 1.6740 0.7662 0.8033 1.6164 0.8197 0.7787 1.6380 0.8114 0.7724 0.8160 1.6852 0.8022 1.5988 0.8215 0.7643 0.8261 1.6059 0.8265 1.6305 0.7810 0.8247 1.6740 0.7662 0.8033 1.6164 0.8197 0.7787 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6940 0.7727 0.1398 0.1158 0.7227 0.6349 0.7619 0.1365 0.1640 0.6968 0.6871 0.1677 0.1237 0.6745 0.1642 0.1522 0.7681 0.6606 0.7639 0.6627 0.6507 0.7754 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007848165 -533.958092352290 -0.36748 -0.10638 -0.47386 -1.86894 -0.35945 -2.22839 -1.11963 -0.09458 -1.21421 2.58158 6.56185 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:-2.3235,-.3698,-1.4918;-1.7573,-1.1177,-1.2326;-1.8655,.0202,-2.2442;1.5783,-.0053,1.4281;-.3815,-2.1749,-.5356;.3245,-1.6256,-.9532;-1.5715,1.1175,.774;-1.1194,.4147,1.2748;-.1797,-3.088,-.7629;-1.8559,.6741,-.0492;2.2029,.5361,.9214;1.7036,1.3627,.7476;1.3971,-.4099,-1.5305;.7599,.2757,-1.7537;1.7812,-.1014,-.6798;-.0611,-.9878,1.9199;-.3817,-1.5002,2.6677;-.1817,-1.5572,1.1325;.5778,2.6555,.2256;-.2404,2.1302,.3933;.7006,2.6082,-.727; 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 395.7105522843 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 3.461e-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 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:-2.3235,-.3698,-1.4918;-1.7573,-1.1177,-1.2326;-1.8655,.0202,-2.2442;1.5783,-.0053,1.4281;-.3815,-2.1749,-.5356;.3245,-1.6256,-.9532;-1.5715,1.1175,.774;-1.1194,.4147,1.2748;-.1797,-3.088,-.7629;-1.8559,.6741,-.0492;2.2029,.5361,.9214;1.7036,1.3627,.7476;1.3971,-.4099,-1.5305;.7599,.2757,-1.7537;1.7812,-.1014,-.6798;-.0611,-.9878,1.9199;-.3817,-1.5002,2.6677;-.1817,-1.5572,1.1325;.5778,2.6555,.2256;-.2404,2.1302,.3933;.7006,2.6082,-.727; 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 1532 GEPOL Volume 822.6179 GEPOL Surface-area 664.8299 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00951341 395.71055228 -929.72006570 -1523.43623205 593.71616635 -0.07480749 -1064.66960493 530.66009152 2.00631180 35.000083043240 35.000083043240 70.000166086480 -35.075833819266 -3.125183958572 -38.201017777838 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 -530.3520 -530.2721 -530.1693 -530.1506 -529.9411 -529.8697 -529.8421 -30.5841 -30.1940 -30.1795 -30.1285 -29.8406 -29.6796 -29.4371 -16.4450 -16.0389 -15.8410 -15.8174 -15.7610 -15.6246 -15.5652 -13.2012 -12.7277 -12.5363 -12.4626 -12.1228 -12.0187 -11.6138 -10.2476 -10.1412 -10.0818 -10.0104 -9.9113 -9.8031 -9.7091 2.5312 4.0040 4.4047 5.1446 5.9586 6.2447 7.0422 7.8116 8.3373 8.6729 8.9808 9.1697 9.2612 9.7788 22.4761 22.8067 22.9163 23.2682 23.6961 24.2456 24.8386 25.1417 25.8571 25.9480 26.1521 26.2289 26.8355 26.9927 27.7527 28.1188 28.4464 29.0772 29.4121 29.7425 30.2943 30.6648 31.0584 31.3146 32.3121 32.5361 32.9929 33.3156 33.9389 35.0389 35.3748 36.3499 38.1336 38.8926 39.7445 45.3285 47.7677 48.0207 48.1138 48.3130 48.4151 48.4283 48.4800 48.5566 48.6928 48.7326 48.8184 48.8823 48.9762 49.0255 49.1130 49.3654 49.5126 49.6142 50.0155 51.3036 51.7025 53.1407 53.5025 53.7759 54.3689 54.9471 55.8903 67.2916 67.7469 68.5338 69.0977 69.2505 69.8208 70.3666 73.2608 73.3391 74.1103 74.4164 74.6365 74.8343 75.4505 685.6731 691.0731 691.3853 692.2783 694.6894 695.4860 696.3821 -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 -0.903747 0.457696 0.460964 0.448150 -0.899172 0.469694 -0.941042 0.448855 0.471042 0.447132 -0.935618 0.448389 -0.911707 0.457321 0.453700 -0.897479 0.468756 0.465953 -0.920732 0.456557 0.455288 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 8.9037 0.5423 0.5390 0.5519 8.8992 0.5303 8.9410 0.5511 0.5290 0.5529 8.9356 0.5516 8.9117 0.5427 0.5463 8.8975 0.5312 0.5340 8.9207 0.5434 0.5447 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 -0.9037 0.4577 0.4610 0.4481 -0.8992 0.4697 -0.9410 0.4489 0.4710 0.4471 -0.9356 0.4484 -0.9117 0.4573 0.4537 -0.8975 0.4688 0.4660 -0.9207 0.4566 0.4553 1.6372 0.8117 0.7727 0.8160 1.6855 0.8019 1.5983 0.8214 0.7642 0.8267 1.6064 0.8266 1.6306 0.7806 0.8245 1.6752 0.7660 0.8032 1.6165 0.8203 0.7787 1.6372 0.8117 0.7727 0.8160 1.6855 0.8019 1.5983 0.8214 0.7642 0.8267 1.6064 0.8266 1.6306 0.7806 0.8245 1.6752 0.7660 0.8032 1.6165 0.8203 0.7787 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6928 0.7729 0.1398 0.1174 0.7215 0.6337 0.7618 0.1362 0.1648 0.6967 0.6878 0.1668 0.1238 0.6755 0.1648 0.1512 0.7678 0.6599 0.7637 0.6628 0.6523 0.7755 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007861194 -533.958152258954 -0.34455 -0.09636 -0.44091 -1.86673 -0.36198 -2.22871 -1.10254 -0.08880 -1.19134 2.56531 6.52051 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:-2.3138,-.3757,-1.4874;-1.7466,-1.1218,-1.2229;-1.83,.0351,-2.214;1.5684,-.0098,1.4225;-.379,-2.1729,-.5416;.3294,-1.626,-.9596;-1.5817,1.1209,.7822;-1.1259,.4197,1.2815;-.1859,-3.0864,-.7748;-1.8645,.6747,-.0397;2.1953,.5305,.9168;1.701,1.3599,.7478;1.4015,-.416,-1.5332;.7632,.2684,-1.7554;1.7826,-.109,-.6801;-.064,-.9806,1.9136;-.3773,-1.4956,2.6627;-.1845,-1.5508,1.127;.5733,2.6598,.217;-.2439,2.1402,.3973;.689,2.5926,-.7354; 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 395.9643977068 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 3.445e-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 0.010 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:-2.3138,-.3757,-1.4874;-1.7466,-1.1218,-1.2229;-1.83,.0351,-2.214;1.5684,-.0098,1.4225;-.379,-2.1729,-.5416;.3294,-1.626,-.9596;-1.5817,1.1209,.7822;-1.1259,.4197,1.2815;-.1859,-3.0864,-.7748;-1.8645,.6747,-.0397;2.1953,.5305,.9168;1.701,1.3599,.7478;1.4015,-.416,-1.5332;.7632,.2684,-1.7554;1.7826,-.109,-.6801;-.064,-.9806,1.9136;-.3773,-1.4956,2.6627;-.1845,-1.5508,1.127;.5733,2.6598,.217;-.2439,2.1402,.3973;.689,2.5926,-.7354; 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 1529 GEPOL Volume 822.3327 GEPOL Surface-area 664.3446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00973797 395.96439771 -929.97413567 -1523.90325644 593.92912077 -0.07525579 -1064.67407276 530.66433479 2.00630418 35.000090513252 35.000090513252 70.000181026505 -35.076147869239 -3.125329432515 -38.201477301754 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 -530.3537 -530.2850 -530.1636 -530.1566 -529.9516 -529.8765 -529.8323 -30.5919 -30.1994 -30.1798 -30.1261 -29.8406 -29.6794 -29.4433 -16.4528 -16.0290 -15.8372 -15.8125 -15.7519 -15.6306 -15.5562 -13.2113 -12.7379 -12.5355 -12.4691 -12.1349 -12.0288 -11.6133 -10.2513 -10.1448 -10.0790 -10.0013 -9.9201 -9.8006 -9.7117 2.5175 3.9910 4.4196 5.1557 5.9526 6.2471 7.0976 7.8392 8.3433 8.7213 8.9720 9.1820 9.2600 9.7657 22.4628 22.7818 22.9134 23.2583 23.6871 24.2375 24.8359 25.1354 25.8505 25.9473 26.1540 26.2447 26.8250 27.0003 27.7408 28.1396 28.4794 29.0834 29.4050 29.7777 30.3523 30.6358 31.0818 31.3067 32.2981 32.5311 33.0072 33.3055 33.9937 35.0825 35.4262 36.4444 38.1404 38.8807 39.8347 45.3226 47.7746 48.0251 48.1120 48.3107 48.4070 48.4177 48.4571 48.5564 48.7043 48.7279 48.8160 48.8879 48.9669 49.0290 49.1289 49.3827 49.5072 49.5951 50.0175 51.2453 51.6799 53.1461 53.5009 53.7399 54.3540 54.9950 55.8977 67.3170 67.7529 68.4799 69.0757 69.2461 69.8390 70.3612 73.2573 73.4489 74.1478 74.4428 74.6116 74.7977 75.3868 685.6598 691.1532 691.3877 692.3251 694.6976 695.4932 696.3451 -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 -0.904976 0.457837 0.460497 0.448756 -0.899344 0.470050 -0.941426 0.448859 0.471240 0.446279 -0.935251 0.448167 -0.912185 0.457740 0.454185 -0.896916 0.469146 0.466304 -0.920173 0.455925 0.455287 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 8.9050 0.5422 0.5395 0.5512 8.8993 0.5300 8.9414 0.5511 0.5288 0.5537 8.9353 0.5518 8.9122 0.5423 0.5458 8.8969 0.5309 0.5337 8.9202 0.5441 0.5447 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 -0.9050 0.4578 0.4605 0.4488 -0.8993 0.4700 -0.9414 0.4489 0.4712 0.4463 -0.9353 0.4482 -0.9122 0.4577 0.4542 -0.8969 0.4691 0.4663 -0.9202 0.4559 0.4553 1.6359 0.8122 0.7732 0.8159 1.6861 0.8015 1.5974 0.8213 0.7641 0.8275 1.6074 0.8266 1.6306 0.7802 0.8240 1.6770 0.7656 0.8027 1.6168 0.8211 0.7788 1.6359 0.8122 0.7732 0.8159 1.6861 0.8015 1.5974 0.8213 0.7641 0.8275 1.6074 0.8266 1.6306 0.7802 0.8240 1.6770 0.7656 0.8027 1.6168 0.8211 0.7788 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6907 0.7730 0.1398 0.1200 0.7195 0.6320 0.7615 0.1357 0.1661 0.6967 0.6888 0.1651 0.1239 0.6774 0.1657 0.1494 0.7673 0.6587 0.7633 0.6628 0.6549 0.7755 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007876568 -533.958207566897 -0.32315 -0.08036 -0.40352 -1.86511 -0.36651 -2.23162 -1.06391 -0.07926 -1.14318 2.53965 6.45527 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:-2.3025,-.373,-1.4827;-1.7366,-1.1207,-1.2167;-1.8136,.0402,-2.2016;1.5607,-.0129,1.4194;-.3774,-2.1725,-.545;.3337,-1.6277,-.9626;-1.5905,1.124,.7917;-1.13,.4238,1.289;-.1908,-3.0863,-.7825;-1.8706,.6772,-.0308;2.1912,.5264,.9166;1.6996,1.3569,.746;1.4058,-.4202,-1.5341;.7677,.2643,-1.7611;1.7831,-.111,-.6796;-.0662,-.9774,1.9098;-.3731,-1.4942,2.6607;-.1862,-1.5489,1.124;.5689,2.6607,.2102;-.249,2.1438,.3956;.6825,2.5845,-.7422; 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 396.0862037068 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 3.440e-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 0.010 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:-2.3025,-.373,-1.4827;-1.7366,-1.1207,-1.2167;-1.8136,.0402,-2.2016;1.5607,-.0129,1.4194;-.3774,-2.1725,-.545;.3337,-1.6277,-.9626;-1.5905,1.124,.7917;-1.13,.4238,1.289;-.1908,-3.0863,-.7825;-1.8706,.6772,-.0308;2.1912,.5264,.9166;1.6996,1.3569,.746;1.4058,-.4202,-1.5341;.7677,.2643,-1.7611;1.7831,-.111,-.6796;-.0662,-.9774,1.9098;-.3731,-1.4942,2.6607;-.1862,-1.5489,1.124;.5689,2.6607,.2102;-.249,2.1438,.3956;.6825,2.5845,-.7422; 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 1528 GEPOL Volume 822.1986 GEPOL Surface-area 664.0259 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00986250 396.08620371 -930.09606620 -1524.13746756 594.04140136 -0.07544984 -1064.67218841 530.66232591 2.00630822 35.000090503006 35.000090503006 70.000181006012 -35.075855698038 -3.125383452779 -38.201239150818 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 -530.3571 -530.2974 -530.1588 -530.1446 -529.9610 -529.8870 -529.8223 -30.5940 -30.1982 -30.1798 -30.1250 -29.8388 -29.6757 -29.4427 -16.4588 -16.0291 -15.8309 -15.8030 -15.7531 -15.6325 -15.5505 -13.2179 -12.7403 -12.5336 -12.4685 -12.1381 -12.0318 -11.6103 -10.2542 -10.1467 -10.0767 -9.9954 -9.9226 -9.7993 -9.7132 2.5129 3.9836 4.4293 5.1666 5.9430 6.2463 7.1271 7.8538 8.3434 8.7448 8.9661 9.1806 9.2551 9.7521 22.4599 22.7702 22.9127 23.2564 23.6890 24.2323 24.8336 25.1335 25.8500 25.9427 26.1551 26.2622 26.8180 26.9966 27.7324 28.1498 28.4909 29.0784 29.4097 29.7954 30.3818 30.6156 31.0866 31.2992 32.2840 32.5160 33.0387 33.2934 34.0220 35.1030 35.4354 36.4783 38.1394 38.8798 39.8699 45.3170 47.7791 48.0339 48.1134 48.3092 48.3999 48.4214 48.4496 48.5532 48.7072 48.7245 48.8136 48.8946 48.9595 49.0341 49.1334 49.3810 49.5065 49.5938 50.0177 51.2396 51.6702 53.1465 53.4999 53.7217 54.3422 55.0265 55.8904 67.3636 67.7746 68.4546 69.0598 69.2423 69.8517 70.3591 73.2414 73.5353 74.1231 74.4447 74.6095 74.7418 75.3360 685.6513 691.1915 691.3877 692.3472 694.6940 695.4961 696.3233 -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 -0.905507 0.457930 0.460141 0.449105 -0.899379 0.470254 -0.941612 0.448805 0.471401 0.446022 -0.935230 0.448053 -0.912266 0.457894 0.454285 -0.896675 0.469440 0.466596 -0.920029 0.455459 0.455312 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 8.9055 0.5421 0.5399 0.5509 8.8994 0.5297 8.9416 0.5512 0.5286 0.5540 8.9352 0.5519 8.9123 0.5421 0.5457 8.8967 0.5306 0.5334 8.9200 0.5445 0.5447 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 -0.9055 0.4579 0.4601 0.4491 -0.8994 0.4703 -0.9416 0.4488 0.4714 0.4460 -0.9352 0.4481 -0.9123 0.4579 0.4543 -0.8967 0.4694 0.4666 -0.9200 0.4555 0.4553 1.6353 0.8123 0.7735 0.8159 1.6865 0.8013 1.5972 0.8213 0.7640 0.8277 1.6077 0.8265 1.6307 0.7801 0.8239 1.6779 0.7654 0.8024 1.6167 0.8215 0.7788 1.6353 0.8123 0.7735 0.8159 1.6865 0.8013 1.5972 0.8213 0.7640 0.8277 1.6077 0.8265 1.6307 0.7801 0.8239 1.6779 0.7654 0.8024 1.6167 0.8215 0.7788 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6894 0.7732 0.1399 0.1216 0.7182 0.6312 0.7613 0.1354 0.1666 0.6969 0.6889 0.1646 0.1237 0.6784 0.1661 0.1484 0.7672 0.6581 0.7631 0.6627 0.6560 0.7755 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007881782 -533.958242809332 -0.31754 -0.07247 -0.39001 -1.87018 -0.37126 -2.24144 -1.06150 -0.07579 -1.13729 2.54354 6.46517 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:-2.2923,-.3661,-1.4798;-1.7256,-1.1141,-1.2131;-1.8026,.0506,-2.1947;1.5584,-.0164,1.4191;-.3765,-2.1735,-.546;.3357,-1.6302,-.9642;-1.5986,1.1261,.8024;-1.136,.4259,1.2988;-.1927,-3.0875,-.7839;-1.8763,.6797,-.0217;2.1881,.5241,.9159;1.6946,1.3539,.7464;1.4097,-.4244,-1.5363;.7738,.2624,-1.7683;1.7856,-.1139,-.6812;-.065,-.9773,1.9085;-.3705,-1.4931,2.661;-.1872,-1.5489,1.123;.5621,2.6563,.203;-.2566,2.1382,.3849;.6785,2.5854,-.7493; 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 396.1245024032 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 3.440e-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 0.012 sec Total time needed 0.017 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:-2.2923,-.3661,-1.4798;-1.7256,-1.1141,-1.2131;-1.8026,.0506,-2.1947;1.5584,-.0164,1.4191;-.3765,-2.1735,-.546;.3357,-1.6302,-.9642;-1.5986,1.1261,.8024;-1.136,.4259,1.2988;-.1927,-3.0875,-.7839;-1.8763,.6797,-.0217;2.1881,.5241,.9159;1.6946,1.3539,.7464;1.4097,-.4244,-1.5363;.7738,.2624,-1.7683;1.7856,-.1139,-.6812;-.065,-.9773,1.9085;-.3705,-1.4931,2.661;-.1872,-1.5489,1.123;.5621,2.6563,.203;-.2566,2.1382,.3849;.6785,2.5854,-.7493; 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 1527 GEPOL Volume 822.1085 GEPOL Surface-area 663.7688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00990856 396.12450240 -930.13441096 -1524.22244035 594.08802939 -0.07552195 -1064.66447199 530.65456343 2.00632303 35.000088521793 35.000088521793 70.000177043587 -35.074936221312 -3.125350864959 -38.200287086271 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 -530.3614 -530.2987 -530.1610 -530.1391 -529.9577 -529.8848 -529.8251 -30.5928 -30.1948 -30.1732 -30.1208 -29.8352 -29.6697 -29.4382 -16.4638 -16.0310 -15.8235 -15.7973 -15.7507 -15.6273 -15.5534 -13.2199 -12.7375 -12.5280 -12.4623 -12.1354 -12.0291 -11.6061 -10.2576 -10.1463 -10.0745 -9.9925 -9.9214 -9.7972 -9.7119 2.5105 3.9783 4.4363 5.1717 5.9284 6.2468 7.1340 7.8597 8.3416 8.7535 8.9540 9.1691 9.2502 9.7444 22.4679 22.7718 22.9119 23.2545 23.6925 24.2414 24.8364 25.1328 25.8501 25.9260 26.1585 26.2641 26.8104 26.9905 27.7322 28.1474 28.4880 29.0733 29.4179 29.8028 30.3921 30.6007 31.0685 31.2998 32.2847 32.4982 33.0512 33.2922 34.0338 35.1103 35.4334 36.4792 38.1156 38.8712 39.8768 45.3104 47.7810 48.0461 48.1142 48.3130 48.4049 48.4222 48.4586 48.5532 48.7060 48.7247 48.8121 48.9041 48.9608 49.0371 49.1394 49.3789 49.5078 49.5922 50.0223 51.2535 51.6763 53.1282 53.4907 53.7098 54.3402 55.0166 55.8836 67.3852 67.7699 68.4594 69.0655 69.2483 69.8567 70.3437 73.2283 73.5594 74.0994 74.4151 74.5911 74.6658 75.3238 685.6432 691.2137 691.3758 692.3540 694.6924 695.4833 696.3098 -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 -0.905942 0.458026 0.460106 0.449244 -0.899383 0.470382 -0.941494 0.448734 0.471593 0.446110 -0.935280 0.447946 -0.912337 0.457915 0.454334 -0.896461 0.469509 0.466695 -0.920140 0.455192 0.455250 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 8.9059 0.5420 0.5399 0.5508 8.8994 0.5296 8.9415 0.5513 0.5284 0.5539 8.9353 0.5521 8.9123 0.5421 0.5457 8.8965 0.5305 0.5333 8.9201 0.5448 0.5448 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 -0.9059 0.4580 0.4601 0.4492 -0.8994 0.4704 -0.9415 0.4487 0.4716 0.4461 -0.9353 0.4479 -0.9123 0.4579 0.4543 -0.8965 0.4695 0.4667 -0.9201 0.4552 0.4552 1.6348 0.8124 0.7735 0.8159 1.6868 0.8011 1.5975 0.8213 0.7638 0.8276 1.6077 0.8265 1.6306 0.7801 0.8238 1.6785 0.7653 0.8023 1.6160 0.8217 0.7788 1.6348 0.8124 0.7735 0.8159 1.6868 0.8011 1.5975 0.8213 0.7638 0.8276 1.6077 0.8265 1.6306 0.7801 0.8238 1.6785 0.7653 0.8023 1.6160 0.8217 0.7788 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6885 0.7731 0.1402 0.1225 0.7175 0.6309 0.7611 0.1351 0.1667 0.6973 0.6885 0.1648 0.1234 0.6790 0.1662 0.1477 0.7672 0.6579 0.7630 0.6627 0.6559 0.7756 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007881257 -533.958261984815 -0.31299 -0.06991 -0.38290 -1.86308 -0.37484 -2.23791 -1.06413 -0.07487 -1.13900 2.54011 6.45646 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:-2.2923,-.3661,-1.4798;-1.7256,-1.1141,-1.2131;-1.8026,.0506,-2.1947;1.5584,-.0164,1.4191;-.3765,-2.1735,-.546;.3357,-1.6302,-.9642;-1.5986,1.1261,.8024;-1.136,.4259,1.2988;-.1927,-3.0875,-.7839;-1.8763,.6797,-.0217;2.1881,.5241,.9159;1.6946,1.3539,.7464;1.4097,-.4244,-1.5363;.7738,.2624,-1.7683;1.7856,-.1139,-.6812;-.065,-.9773,1.9085;-.3705,-1.4931,2.661;-.1872,-1.5489,1.123;.5621,2.6563,.203;-.2566,2.1382,.3849;.6785,2.5854,-.7493; 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 396.1245024032 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 3.440e-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 0.010 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:-2.2923,-.3661,-1.4798;-1.7256,-1.1141,-1.2131;-1.8026,.0506,-2.1947;1.5584,-.0164,1.4191;-.3765,-2.1735,-.546;.3357,-1.6302,-.9642;-1.5986,1.1261,.8024;-1.136,.4259,1.2988;-.1927,-3.0875,-.7839;-1.8763,.6797,-.0217;2.1881,.5241,.9159;1.6946,1.3539,.7464;1.4097,-.4244,-1.5363;.7738,.2624,-1.7683;1.7856,-.1139,-.6812;-.065,-.9773,1.9085;-.3705,-1.4931,2.661;-.1872,-1.5489,1.123;.5621,2.6563,.203;-.2566,2.1382,.3849;.6785,2.5854,-.7493; 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 1527 GEPOL Volume 822.1085 GEPOL Surface-area 663.7688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00992660 396.12450240 -930.13442900 -1524.22375092 594.08932192 -0.07552236 -1064.66570193 530.65577533 2.00632077 35.000088521986 35.000088521986 70.000177043973 -35.074970012048 -3.125352353877 -38.200322365925 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 -530.3609 -530.3003 -530.1665 -530.1382 -529.9587 -529.8865 -529.8285 -30.5936 -30.1959 -30.1740 -30.1211 -29.8356 -29.6711 -29.4392 -16.4643 -16.0315 -15.8251 -15.7980 -15.7505 -15.6280 -15.5544 -13.2205 -12.7384 -12.5283 -12.4629 -12.1359 -12.0295 -11.6066 -10.2578 -10.1471 -10.0762 -9.9924 -9.9220 -9.7981 -9.7127 2.5100 3.9780 4.4363 5.1719 5.9277 6.2465 7.1336 7.8596 8.3411 8.7530 8.9535 9.1682 9.2495 9.7437 22.4675 22.7713 22.9115 23.2543 23.6921 24.2411 24.8356 25.1320 25.8496 25.9256 26.1579 26.2644 26.8095 26.9901 27.7316 28.1472 28.4874 29.0729 29.4174 29.8022 30.3916 30.6003 31.0677 31.2992 32.2844 32.4971 33.0512 33.2917 34.0333 35.1097 35.4329 36.4786 38.1149 38.8706 39.8762 45.3097 47.7808 48.0455 48.1133 48.3125 48.4043 48.4212 48.4584 48.5525 48.7053 48.7249 48.8115 48.9035 48.9603 49.0362 49.1391 49.3788 49.5075 49.5914 50.0214 51.2533 51.6757 53.1274 53.4900 53.7093 54.3395 55.0161 55.8833 67.3848 67.7692 68.4590 69.0650 69.2477 69.8563 70.3431 73.2275 73.5598 74.0984 74.4144 74.5899 74.6654 75.3233 685.6419 691.2122 691.3745 692.3529 694.6920 695.4803 696.3080 -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 -0.905958 0.458016 0.460121 0.449272 -0.899371 0.470380 -0.941528 0.448745 0.471613 0.446131 -0.935296 0.447939 -0.912396 0.457930 0.454362 -0.896472 0.469524 0.466706 -0.920147 0.455165 0.455264 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 8.9060 0.5420 0.5399 0.5507 8.8994 0.5296 8.9415 0.5513 0.5284 0.5539 8.9353 0.5521 8.9124 0.5421 0.5456 8.8965 0.5305 0.5333 8.9201 0.5448 0.5447 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 -0.9060 0.4580 0.4601 0.4493 -0.8994 0.4704 -0.9415 0.4487 0.4716 0.4461 -0.9353 0.4479 -0.9124 0.4579 0.4544 -0.8965 0.4695 0.4667 -0.9201 0.4552 0.4553 1.6348 0.8124 0.7735 0.8159 1.6868 0.8011 1.5974 0.8213 0.7638 0.8276 1.6077 0.8265 1.6306 0.7801 0.8238 1.6785 0.7653 0.8023 1.6160 0.8217 0.7788 1.6348 0.8124 0.7735 0.8159 1.6868 0.8011 1.5974 0.8213 0.7638 0.8276 1.6077 0.8265 1.6306 0.7801 0.8238 1.6785 0.7653 0.8023 1.6160 0.8217 0.7788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6884 0.7731 0.1402 0.1225 0.7175 0.6310 0.7611 0.1351 0.1667 0.6973 0.6885 0.1648 0.1234 0.6791 0.1662 0.1477 0.7671 0.6578 0.7629 0.6627 0.6559 0.7755 0 1 0 2 0 9 1 4 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 19 7 15 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007881257 -533.958280022476 -0.31299 -0.06986 -0.38285 -1.86308 -0.37501 -2.23809 -1.06413 -0.07490 -1.13903 2.54028 6.45687