argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 107132 ######################## # # NWChemJobId: 5f7a31823db10bbf005caf63 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Oct 4 13:33:00 2020 # - adding tag homolumoresubmitjob:54260:homolumoresubmitjob osmiles:[O][Ag]:osmiles to input deck. # # - pubchem_synonyms = ['Silberhydroxyd'] # # - queue_number = 107132 # - mformula = Ag1O1 # - name = /srv/arrows/Projects/Work/homolumo-54260.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} property{mo_coefficients} # - smiles = [O][Ag] # - csmiles = [O][Ag] # - InChI = InChI=1S/Ag.O # - InChIKey = OTCVAHKKMMUFAY-UHFFFAOYSA-N # - pubchem_cid = 57417474 # - pubchem_smiles = O.[Ag] # - pubchem_iupac = silver;hydrate # - pubchem_synonym0 = Silberhydroxyd # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # Ag ________________________ O. # # # # # title "swnc: cb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:54260:homolumoresubmitjob osmiles:[O][Ag]:osmiles echo start dft-b3lyp-107132 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz Ag -0.293391 0.000000 -0.000000 O 1.703482 0.000000 -0.000000 end basis "ao basis" cartesian print Ag library Def2-TZVP O library 6-311++G(2d,2p) end ecp Ag library Def2-TZVP end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 1.576000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-107132.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 27 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-107132.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 28 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 107132 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = gorgon program = /home/bylaska/bin/nwchem date = Mon Oct 5 11:15:04 2020 compiled = Sun_Mar_11_16:55:22_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-107132. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107132.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1 ---------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.29045425 0.00000000 0.00000000 2 O 8.0000 1.70641875 0.00000000 0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 99.6411116901 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 2 geometry Ag -0.29045425 0.00000000 0.00000000 O 1.70641875 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Ag | 3.77354 | 1.99687 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- Ag (Silver) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.90000000E+01 -0.166001 1 S 1.54281999E+01 0.356651 2 S 6.05535073E+00 1.000000 3 S 1.41623689E+00 1.000000 4 S 6.17586359E-01 1.000000 5 S 1.04741974E-01 1.000000 6 S 3.76851063E-02 1.000000 7 P 1.31881802E+01 0.066929 7 P 7.79527891E+00 -0.247352 7 P 2.03515719E+00 0.491543 7 P 9.80939148E-01 0.497416 8 P 4.44511800E-01 1.000000 9 P 1.30000000E-01 1.000000 10 P 4.12000000E-02 1.000000 11 D 2.57843974E+01 0.003565 11 D 1.13966368E+01 -0.012984 11 D 2.73455814E+00 0.241088 11 D 1.18735836E+00 0.424123 12 D 4.73169106E-01 1.000000 13 D 1.67460180E-01 1.000000 14 F 1.39711000E+00 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d ECP "ecp basis" -> "" (cartesian) ----- Ag (Silver) Replaces 28 electrons ------------------------------------ Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U L Both 2.00 14.220000 -33.689920 1 U L Both 2.00 7.110000 -5.531120 2 U-s Both 2.00 13.130000 255.139365 2 U-s Both 2.00 6.510000 36.866122 2 U-s Both 2.00 14.220000 33.689920 2 U-s Both 2.00 7.110000 5.531120 3 U-p Both 2.00 11.740000 182.181869 3 U-p Both 2.00 6.200000 30.357751 3 U-p Both 2.00 14.220000 33.689920 3 U-p Both 2.00 7.110000 5.531120 4 U-d Both 2.00 10.210000 73.719261 4 U-d Both 2.00 4.380000 12.502117 4 U-d Both 2.00 14.220000 33.689920 4 U-d Both 2.00 7.110000 5.531120 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 19.000 2.223 2 8.000 1.576 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.54887895 0.00000000 0.00000000 2.223 2 3.22466385 0.00000000 0.00000000 1.576 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 112, 0 ) 0 2 ( 92, 0 ) 0 number of -cosmo- surface points = 204 molecular surface = 74.409 angstrom**2 molecular volume = 50.808 angstrom**3 G(cav/disp) = 1.232 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 75 number of shells: 25 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Ag 1.60 123 10.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -242.51082310 Renormalizing density from 27.00 to 26 Non-variational initial energy ------------------------------ Total energy = -217.066188 1-e energy = -425.836595 2-e energy = 168.489958 HOMO = -0.805883 LUMO = -0.805883 Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241094 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -221.4746741024 -2.62D+02 6.69D-02 3.79D+00 1.8 d= 0,ls=0.5,diis 2 -218.5596439807 2.92D+00 2.08D-02 3.23D+01 2.8 d= 0,ls=0.5,diis 3 -220.5964467821 -2.04D+00 1.64D-02 9.70D+00 3.9 d= 0,ls=0.5,diis 4 -221.4625349012 -8.66D-01 7.58D-03 2.31D+00 4.9 d= 0,ls=0.5,diis 5 -221.6182319118 -1.56D-01 5.07D-03 1.02D+00 6.0 d= 0,ls=0.5,diis 6 -221.6949670665 -7.67D-02 4.19D-03 4.17D-01 7.1 Resetting Diis d= 0,ls=0.5,diis 7 -221.7362817204 -4.13D-02 2.96D-03 1.28D-01 8.1 d= 0,ls=0.5,diis 8 -221.7520906382 -1.58D-02 4.26D-03 4.04D-02 9.2 d= 0,ls=0.5,diis 9 -221.7555629233 -3.47D-03 1.65D-03 7.90D-02 10.2 d= 0,ls=0.5,diis 10 -221.7593342022 -3.77D-03 1.29D-03 3.50D-02 11.3 d= 0,ls=0.5,diis 11 -221.7623130316 -2.98D-03 1.02D-03 8.44D-03 12.4 d= 0,ls=0.5,diis 12 -221.7633533652 -1.04D-03 7.10D-04 1.59D-03 13.4 d= 0,ls=0.5,diis 13 -221.7637333222 -3.80D-04 4.83D-04 2.45D-04 14.5 d= 0,ls=0.5,diis 14 -221.7638730851 -1.40D-04 3.17D-04 1.49D-04 15.5 d= 0,ls=0.5,diis 15 -221.7639373198 -6.42D-05 2.11D-04 1.28D-04 16.6 d= 0,ls=0.5,diis 16 -221.7639703257 -3.30D-05 1.46D-04 1.06D-04 17.6 d= 0,ls=0.5,diis 17 -221.7639887502 -1.84D-05 1.02D-04 6.85D-05 18.7 d= 0,ls=0.5,diis 18 -221.7639985840 -9.83D-06 7.23D-05 4.54D-05 19.7 d= 0,ls=0.5,diis 19 -221.7640044090 -5.83D-06 5.07D-05 2.51D-05 20.8 d= 0,ls=0.5,diis 20 -221.7640074205 -3.01D-06 3.62D-05 1.46D-05 21.9 d= 0,ls=0.5,diis 21 -221.7640090038 -1.58D-06 2.58D-05 9.03D-06 22.9 d= 0,ls=0.5,diis 22 -221.7640098786 -8.75D-07 1.86D-05 5.55D-06 24.0 d= 0,ls=0.5,diis 23 -221.7640103903 -5.12D-07 1.34D-05 3.19D-06 25.0 d= 0,ls=0.5,diis 24 -221.7640106783 -2.88D-07 9.71D-06 1.81D-06 26.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62240254 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -221.8828148914 -1.19D-01 1.52D-03 4.70D-03 28.4 d= 0,ls=0.5,diis 2 -221.8840259036 -1.21D-03 7.10D-04 2.04D-03 29.7 d= 0,ls=0.5,diis 3 -221.8843636338 -3.38D-04 4.41D-04 3.40D-04 31.0 d= 0,ls=0.5,diis 4 -221.8844506652 -8.70D-05 2.63D-04 1.01D-04 32.2 d= 0,ls=0.5,diis 5 -221.8844820280 -3.14D-05 1.48D-04 4.03D-05 33.5 d= 0,ls=0.5,diis 6 -221.8844913176 -9.29D-06 8.97D-05 1.42D-05 34.8 d= 0,ls=0.5,diis 7 -221.8844933344 -2.02D-06 5.59D-05 9.04D-06 36.1 d= 0,ls=0.5,diis 8 -221.8844941736 -8.39D-07 3.50D-05 5.52D-06 37.4 d= 0,ls=0.5,diis 9 -221.8844940595 1.14D-07 2.40D-05 5.13D-06 38.7 d= 0,ls=0.5,diis 10 -221.8844940477 1.19D-08 1.72D-05 3.58D-06 40.0 d= 0,ls=0.5,diis 11 -221.8844941518 -1.04D-07 1.21D-05 2.16D-06 41.3 d= 0,ls=0.5,diis 12 -221.8844942104 -5.87D-08 9.37D-06 1.63D-06 42.5 Total DFT energy = -221.884494285157 One electron energy = -430.452449648800 Coulomb energy = 196.478018569335 Exchange-Corr. energy = -22.358912644299 Nuclear repulsion energy = 40.280449406624 COSMO energy = -5.831599968016 Numeric. integr. density = 25.999994735137 Total iterative time = 43.1s COSMO solvation results ----------------------- gas phase energy = -221.764010827191 sol phase energy = -221.884494285157 (electrostatic) solvation energy = 0.120483457966 ( 75.60 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.931503D+01 MO Center= 1.7D+00, -9.0D-12, 3.9D-12, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552620 2 O s 48 0.464108 2 O s 56 0.025258 2 O s Vector 2 Occ=2.000000D+00 E=-3.865912D+00 MO Center= -2.9D-01, 4.2D-09, -3.2D-09, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.940155 1 Ag s 2 -0.722511 1 Ag s 4 0.411090 1 Ag s 1 0.200145 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.463887D+00 MO Center= -2.9D-01, 1.5D-08, -8.7D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.885316 1 Ag px 10 0.155672 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.462597D+00 MO Center= -2.9D-01, -1.9D-08, 1.1D-08, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.770384 1 Ag py 9 -0.438727 1 Ag pz 11 0.135058 1 Ag py 12 -0.076916 1 Ag pz Vector 5 Occ=2.000000D+00 E=-2.446617D+00 MO Center= -2.9D-01, 1.1D-09, 3.0D-10, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.769969 1 Ag pz 8 0.438492 1 Ag py 12 0.136158 1 Ag pz 11 0.077540 1 Ag py Vector 6 Occ=2.000000D+00 E=-1.008923D+00 MO Center= 1.6D+00, -7.2D-10, 1.1D-10, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.615750 2 O s 56 0.427894 2 O s 48 -0.200175 2 O s 47 -0.129839 2 O s 5 0.068270 1 Ag s 7 -0.058861 1 Ag px 19 0.046278 1 Ag dxx 3 -0.046006 1 Ag s 57 -0.039692 2 O px 25 0.035635 1 Ag dxx Vector 7 Occ=2.000000D+00 E=-5.071193D-01 MO Center= 7.3D-01, 4.6D-09, -3.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.458765 1 Ag dxx 53 -0.300325 2 O px 25 0.269801 1 Ag dxx 57 -0.256497 2 O px 22 -0.246872 1 Ag dyy 24 -0.207608 1 Ag dzz 49 -0.207077 2 O px 5 0.155925 1 Ag s 28 -0.146799 1 Ag dyy 30 -0.125130 1 Ag dzz Vector 8 Occ=2.000000D+00 E=-4.686956D-01 MO Center= 2.6D-01, 3.5D-09, -2.8D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.825484 1 Ag dxz 27 0.480353 1 Ag dxz 20 0.464182 1 Ag dxy 26 0.270095 1 Ag dxy 55 0.198329 2 O pz 33 0.187752 1 Ag dxz 59 0.169570 2 O pz 51 0.137921 2 O pz 54 0.111720 2 O py 32 0.105568 1 Ag dxy Vector 9 Occ=2.000000D+00 E=-4.631752D-01 MO Center= 6.5D-02, 1.0D-08, -6.0D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.883108 1 Ag dxy 26 0.515456 1 Ag dxy 21 -0.496778 1 Ag dxz 27 -0.289978 1 Ag dxz 32 0.203705 1 Ag dxy 54 0.154080 2 O py 58 0.134383 2 O py 33 -0.114606 1 Ag dxz 50 0.103588 2 O py 55 -0.086573 2 O pz Vector 10 Occ=2.000000D+00 E=-4.460577D-01 MO Center= -2.7D-01, -5.5D-09, 3.1D-09, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.099240 1 Ag dyz 29 0.629959 1 Ag dyz 35 0.244043 1 Ag dyz 22 -0.149907 1 Ag dyy 24 0.137610 1 Ag dzz 28 -0.085272 1 Ag dyy 30 0.079605 1 Ag dzz 5 -0.042100 1 Ag s 53 0.041471 2 O px 57 0.038160 2 O px Vector 11 Occ=2.000000D+00 E=-4.458939D-01 MO Center= -2.9D-01, -4.9D-09, 2.6D-09, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.553589 1 Ag dyy 24 -0.550055 1 Ag dzz 28 0.317045 1 Ag dyy 30 -0.315418 1 Ag dzz 23 0.291952 1 Ag dyz 29 0.167204 1 Ag dyz 36 -0.123534 1 Ag dzz 34 0.120561 1 Ag dyy 35 0.064694 1 Ag dyz Vector 12 Occ=2.000000D+00 E=-3.897254D-01 MO Center= 1.1D+00, 9.9D-10, -2.3D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.559648 1 Ag dxz 55 -0.346637 2 O pz 20 0.317747 1 Ag dxy 27 0.312676 1 Ag dxz 59 -0.310174 2 O pz 51 -0.242671 2 O pz 54 -0.197280 2 O py 26 0.177516 1 Ag dxy 58 -0.176416 2 O py 50 -0.138088 2 O py Vector 13 Occ=2.000000D+00 E=-3.803701D-01 MO Center= 5.9D-01, -1.7D-08, 7.8D-09, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.459571 1 Ag dxx 5 -0.356668 1 Ag s 53 0.307146 2 O px 57 0.306067 2 O px 24 -0.268364 1 Ag dzz 25 0.254948 1 Ag dxx 22 -0.222805 1 Ag dyy 49 0.216088 2 O px 31 0.174318 1 Ag dxx 3 0.160296 1 Ag s Vector 14 Occ=0.000000D+00 E=-3.178193D-01 MO Center= 1.3D+00, 2.3D-08, -1.3D-08, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.457198 1 Ag dxy 54 -0.365309 2 O py 58 -0.334396 2 O py 21 -0.260344 1 Ag dxz 26 0.254216 1 Ag dxy 50 -0.247658 2 O py 55 0.207599 2 O pz 59 0.190154 2 O pz 27 -0.144762 1 Ag dxz 51 0.140759 2 O pz Vector 15 Occ=0.000000D+00 E=-1.455656D-01 MO Center= -6.6D-01, -1.3D-08, 1.6D-08, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.052619 1 Ag s 4 -0.383284 1 Ag s 3 -0.379496 1 Ag s 6 0.307440 1 Ag s 2 0.249028 1 Ag s 57 0.154069 2 O px 56 -0.151926 2 O s 13 -0.143028 1 Ag px 19 0.142455 1 Ag dxx 53 0.133224 2 O px Vector 16 Occ=0.000000D+00 E=-5.445306D-03 MO Center= -3.7D-01, 5.6D-09, -3.8D-09, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.599479 1 Ag py 18 -0.380936 1 Ag pz 14 0.374116 1 Ag py 15 -0.235781 1 Ag pz 8 -0.186759 1 Ag py 9 0.118109 1 Ag pz 54 -0.082177 2 O py 58 -0.076557 2 O py 62 -0.062506 2 O py 50 -0.054237 2 O py Vector 17 Occ=0.000000D+00 E=-4.668985D-03 MO Center= -3.7D-01, -1.0D-08, -1.6D-08, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.612573 1 Ag pz 17 0.387662 1 Ag py 15 0.352366 1 Ag pz 14 0.224925 1 Ag py 9 -0.181974 1 Ag pz 8 -0.115721 1 Ag py 55 -0.075337 2 O pz 59 -0.072692 2 O pz 51 -0.051513 2 O pz 63 -0.048845 2 O pz Vector 18 Occ=0.000000D+00 E= 2.590557D-02 MO Center= 6.1D-01, 8.9D-08, -1.0D-07, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.134911 1 Ag px 6 0.988478 1 Ag s 5 -0.853920 1 Ag s 60 -0.753925 2 O s 61 0.426050 2 O px 13 0.397746 1 Ag px 31 0.322668 1 Ag dxx 34 0.216090 1 Ag dyy 36 0.214431 1 Ag dzz 52 -0.185474 2 O s Vector 19 Occ=0.000000D+00 E= 8.969838D-02 MO Center= -1.2D+00, 6.7D-08, -2.8D-08, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.881467 1 Ag s 6 -2.165845 1 Ag s 31 -1.170411 1 Ag dxx 34 -1.117499 1 Ag dyy 36 -1.121054 1 Ag dzz 28 -0.665935 1 Ag dyy 30 -0.665695 1 Ag dzz 25 -0.607929 1 Ag dxx 3 -0.455123 1 Ag s 16 0.335802 1 Ag px Vector 20 Occ=0.000000D+00 E= 1.459901D-01 MO Center= 2.3D+00, 1.3D-07, -1.7D-07, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.293141 2 O px 60 0.911139 2 O s 6 -0.901534 1 Ag s 56 -0.823877 2 O s 5 0.741544 1 Ag s 16 -0.460116 1 Ag px 57 -0.322939 2 O px 31 0.267342 1 Ag dxx 4 0.190584 1 Ag s 19 -0.134487 1 Ag dxx Vector 21 Occ=0.000000D+00 E= 1.682839D-01 MO Center= 1.3D+00, 3.7D-08, 6.7D-08, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005624 1 Ag pz 63 -0.940760 2 O pz 14 0.498706 1 Ag py 62 -0.492583 2 O py 18 -0.379890 1 Ag pz 59 0.266101 2 O pz 17 -0.174790 1 Ag py 9 -0.173729 1 Ag pz 58 0.139982 2 O py 12 -0.134158 1 Ag pz Vector 22 Occ=0.000000D+00 E= 1.703576D-01 MO Center= 3.9D-01, -3.2D-10, -5.6D-09, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.243472 1 Ag py 17 -0.819478 1 Ag py 15 -0.641282 1 Ag pz 62 -0.478900 2 O py 18 0.437162 1 Ag pz 8 -0.226214 1 Ag py 63 0.218716 2 O pz 11 -0.160357 1 Ag py 58 0.119196 2 O py 9 0.117147 1 Ag pz Vector 23 Occ=0.000000D+00 E= 1.797190D-01 MO Center= -1.0D-02, 3.2D-08, 5.8D-08, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.170736 1 Ag pz 63 -0.979767 2 O pz 15 -0.839966 1 Ag pz 17 0.625125 1 Ag py 62 -0.509310 2 O py 14 -0.456754 1 Ag py 59 0.319681 2 O pz 9 0.173212 1 Ag pz 58 0.166500 2 O py 12 0.108809 1 Ag pz Vector 24 Occ=0.000000D+00 E= 1.825960D-01 MO Center= 8.8D-01, -2.9D-07, 1.5D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.263782 2 O py 17 -0.923914 1 Ag py 63 -0.670089 2 O pz 18 0.482948 1 Ag pz 58 -0.401491 2 O py 14 0.378820 1 Ag py 59 0.212783 2 O pz 15 -0.192345 1 Ag pz 54 -0.117289 2 O py 50 -0.108771 2 O py Vector 25 Occ=0.000000D+00 E= 2.078715D-01 MO Center= -1.3D-01, 3.4D-09, -1.6D-08, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.504733 2 O s 56 -1.874543 2 O s 16 -1.829278 1 Ag px 6 -1.393297 1 Ag s 61 -0.896720 2 O px 13 0.679243 1 Ag px 5 -0.348288 1 Ag s 31 -0.228565 1 Ag dxx 57 0.223312 2 O px 7 -0.215657 1 Ag px Vector 26 Occ=0.000000D+00 E= 2.946614D-01 MO Center= 9.0D-01, -3.1D-09, 1.3D-09, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.866147 2 O s 13 -2.177562 1 Ag px 61 -2.117062 2 O px 56 -1.394534 2 O s 6 -1.077079 1 Ag s 34 -0.847187 1 Ag dyy 36 -0.829529 1 Ag dzz 31 -0.715436 1 Ag dxx 25 -0.373377 1 Ag dxx 5 0.276411 1 Ag s Vector 27 Occ=0.000000D+00 E= 3.742752D-01 MO Center= -2.8D-01, -1.2D-09, 8.4D-10, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.979354 1 Ag dyz 29 -0.638941 1 Ag dyz 23 -0.501937 1 Ag dyz 74 0.047706 2 O dyz 60 -0.039565 2 O s 34 0.037882 1 Ag dyy 13 0.033608 1 Ag px Vector 28 Occ=0.000000D+00 E= 3.755978D-01 MO Center= -2.8D-01, -8.9D-10, 3.8D-10, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.996216 1 Ag dzz 34 0.982886 1 Ag dyy 28 -0.320136 1 Ag dyy 30 0.317578 1 Ag dzz 24 0.251821 1 Ag dzz 22 -0.250449 1 Ag dyy 35 -0.055053 1 Ag dyz 60 0.025717 2 O s 73 0.025515 2 O dyy Vector 29 Occ=0.000000D+00 E= 4.397599D-01 MO Center= -1.4D-01, -2.4D-08, 1.4D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.985614 1 Ag dxy 33 -1.176763 1 Ag dxz 26 -0.565286 1 Ag dxy 62 -0.543357 2 O py 20 -0.438934 1 Ag dxy 27 0.335088 1 Ag dxz 63 0.321375 2 O pz 17 0.277511 1 Ag py 21 0.260017 1 Ag dxz 18 -0.164232 1 Ag pz Vector 30 Occ=0.000000D+00 E= 4.425268D-01 MO Center= -1.5D-01, 1.2D-09, 5.2D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.990461 1 Ag dxz 32 1.179387 1 Ag dxy 27 -0.567955 1 Ag dxz 63 -0.531012 2 O pz 21 -0.434575 1 Ag dxz 26 -0.336451 1 Ag dxy 62 -0.315268 2 O py 18 0.270816 1 Ag pz 20 -0.257612 1 Ag dxy 17 0.160695 1 Ag py Vector 31 Occ=0.000000D+00 E= 5.516795D-01 MO Center= -1.8D-01, -1.2D-08, 8.4D-09, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.264711 1 Ag s 31 -4.252495 1 Ag dxx 60 2.793730 2 O s 13 -2.188534 1 Ag px 6 -1.652209 1 Ag s 28 -1.379170 1 Ag dyy 30 -1.379577 1 Ag dzz 34 -1.202335 1 Ag dyy 36 -1.202072 1 Ag dzz 56 1.051327 2 O s Vector 32 Occ=0.000000D+00 E= 7.774575D-01 MO Center= -2.6D-01, -3.6D-08, 3.4D-08, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.374294 1 Ag s 5 2.548474 1 Ag s 31 1.716975 1 Ag dxx 60 -1.686448 2 O s 13 1.653169 1 Ag px 56 -1.499041 2 O s 25 -1.308966 1 Ag dxx 28 -1.158532 1 Ag dyy 30 -1.154550 1 Ag dzz 2 -1.085508 1 Ag s Vector 33 Occ=0.000000D+00 E= 8.865747D-01 MO Center= 1.9D+00, 1.8D-07, -2.3D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.832303 1 Ag s 56 6.316333 2 O s 60 -3.723689 2 O s 52 -2.276981 2 O s 34 -1.741861 1 Ag dyy 36 -1.741967 1 Ag dzz 31 -1.637264 1 Ag dxx 73 -1.074843 2 O dyy 75 -1.077076 2 O dzz 70 -1.040216 2 O dxx Vector 34 Occ=0.000000D+00 E= 9.606386D-01 MO Center= 1.7D+00, -2.7D-07, 1.6D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.494815 2 O py 59 -0.889860 2 O pz 62 -0.794795 2 O py 54 -0.709122 2 O py 63 0.473212 2 O pz 55 0.421983 2 O pz 32 -0.248729 1 Ag dxy 17 0.237990 1 Ag py 50 -0.229265 2 O py 33 0.147827 1 Ag dxz Vector 35 Occ=0.000000D+00 E= 9.683501D-01 MO Center= 1.7D+00, 6.0D-08, 1.0D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.497342 2 O pz 58 0.891206 2 O py 63 -0.794267 2 O pz 55 -0.702775 2 O pz 62 -0.472667 2 O py 54 -0.418441 2 O py 33 -0.244845 1 Ag dxz 18 0.238392 1 Ag pz 51 -0.227801 2 O pz 32 -0.145972 1 Ag dxy Vector 36 Occ=0.000000D+00 E= 1.032241D+00 MO Center= 1.2D+00, 8.4D-09, -1.7D-08, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 26.014831 1 Ag s 34 -7.447843 1 Ag dyy 36 -7.449555 1 Ag dzz 31 -6.222425 1 Ag dxx 56 -3.782899 2 O s 28 -3.275982 1 Ag dyy 30 -3.276287 1 Ag dzz 25 -3.079420 1 Ag dxx 4 -3.060501 1 Ag s 57 2.112735 2 O px Vector 37 Occ=0.000000D+00 E= 1.170387D+00 MO Center= -3.9D-01, -4.2D-08, 3.6D-08, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 61.328982 1 Ag s 31 -17.511004 1 Ag dxx 34 -17.132962 1 Ag dyy 36 -17.135187 1 Ag dzz 25 -8.264772 1 Ag dxx 28 -8.302670 1 Ag dyy 30 -8.301319 1 Ag dzz 4 -4.878356 1 Ag s 6 -3.754276 1 Ag s 19 -2.878244 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.388590D+00 MO Center= 1.5D+00, 5.4D-09, -2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 21.014761 1 Ag s 34 -5.800782 1 Ag dyy 36 -5.786039 1 Ag dzz 31 -5.325046 1 Ag dxx 25 -2.754144 1 Ag dxx 28 -2.638205 1 Ag dyy 30 -2.636225 1 Ag dzz 4 -2.151063 1 Ag s 74 -1.555329 2 O dyz 60 -1.346875 2 O s Vector 39 Occ=0.000000D+00 E= 1.388799D+00 MO Center= 1.7D+00, 1.4D-09, -1.8D-09, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.820505 1 Ag s 34 -2.514586 1 Ag dyy 36 -2.348650 1 Ag dzz 31 -2.235141 1 Ag dxx 25 -1.156015 1 Ag dxx 28 -1.121358 1 Ag dyy 30 -1.092390 1 Ag dzz 4 -0.903015 1 Ag s 73 0.884091 2 O dyy 75 -0.787590 2 O dzz Vector 40 Occ=0.000000D+00 E= 1.409880D+00 MO Center= 7.9D-01, 3.2D-08, -2.4D-08, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.526978 1 Ag s 34 -11.408163 1 Ag dyy 36 -11.446516 1 Ag dzz 31 -10.489012 1 Ag dxx 25 -5.457613 1 Ag dxx 28 -5.198806 1 Ag dyy 30 -5.207864 1 Ag dzz 4 -4.264277 1 Ag s 60 -2.878765 2 O s 13 2.034374 1 Ag px Vector 41 Occ=0.000000D+00 E= 1.432444D+00 MO Center= 1.3D+00, -7.3D-09, 4.2D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.405562 2 O dxy 11 -0.899449 1 Ag py 72 -0.803259 2 O dxz 14 0.726012 1 Ag py 32 0.693989 1 Ag dxy 12 0.514150 1 Ag pz 15 -0.414973 1 Ag pz 33 -0.396606 1 Ag dxz 8 0.382730 1 Ag py 26 -0.361934 1 Ag dxy Vector 42 Occ=0.000000D+00 E= 1.454612D+00 MO Center= 9.5D-01, -4.1D-10, -2.8D-09, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.321311 1 Ag pz 72 -1.218399 2 O dxz 15 -0.950820 1 Ag pz 11 0.754868 1 Ag py 71 -0.696425 2 O dxy 33 -0.607977 1 Ag dxz 9 -0.590540 1 Ag pz 14 -0.543266 1 Ag py 32 -0.347511 1 Ag dxy 8 -0.337366 1 Ag py Vector 43 Occ=0.000000D+00 E= 1.470740D+00 MO Center= -6.2D-02, 2.7D-08, -1.6D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.859984 1 Ag py 12 -1.062742 1 Ag pz 14 -1.037620 1 Ag py 8 -0.908653 1 Ag py 71 0.603490 2 O dxy 15 0.592815 1 Ag pz 9 0.519185 1 Ag pz 17 0.401649 1 Ag py 72 -0.345050 2 O dxz 32 0.269157 1 Ag dxy Vector 44 Occ=0.000000D+00 E= 1.485299D+00 MO Center= 3.1D-01, -3.0D-10, -3.7D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.589413 1 Ag pz 72 0.922770 2 O dxz 11 0.908338 1 Ag py 15 -0.830653 1 Ag pz 9 -0.789533 1 Ag pz 71 0.527264 2 O dxy 14 -0.474743 1 Ag py 8 -0.451210 1 Ag py 33 0.430439 1 Ag dxz 18 0.353433 1 Ag pz Vector 45 Occ=0.000000D+00 E= 1.762561D+00 MO Center= -2.4D-01, 1.5D-08, -1.0D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.830896 1 Ag s 31 -2.300970 1 Ag dxx 10 -1.651406 1 Ag px 36 -1.548817 1 Ag dzz 34 -1.535756 1 Ag dyy 28 -1.488391 1 Ag dyy 30 -1.459041 1 Ag dzz 19 -1.067095 1 Ag dxx 13 0.872757 1 Ag px 7 0.766009 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.942408D+00 MO Center= -2.9D-01, -2.2D-09, 1.8D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.708072 1 Ag dyz 23 -1.867478 1 Ag dyz 35 -1.250085 1 Ag dyz 28 0.223187 1 Ag dyy 5 -0.168766 1 Ag s 30 -0.153350 1 Ag dzz 24 0.143592 1 Ag dzz 36 0.126598 1 Ag dzz 22 -0.116019 1 Ag dyy 74 0.089653 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.942810D+00 MO Center= -2.9D-01, -2.5D-09, 6.1D-10, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -1.382147 1 Ag dzz 28 1.326395 1 Ag dyy 22 -0.944802 1 Ag dyy 24 0.922667 1 Ag dzz 34 -0.657216 1 Ag dyy 36 0.593690 1 Ag dzz 29 -0.375860 1 Ag dyz 23 0.259193 1 Ag dyz 35 0.173527 1 Ag dyz 5 0.135014 1 Ag s Vector 48 Occ=0.000000D+00 E= 1.995597D+00 MO Center= -2.2D-01, -3.2D-09, 1.9D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.423783 1 Ag dxy 20 -1.630284 1 Ag dxy 27 -1.385693 1 Ag dxz 32 -1.221300 1 Ag dxy 21 0.932054 1 Ag dxz 33 0.698197 1 Ag dxz 62 0.234328 2 O py 71 0.217270 2 O dxy 63 -0.133946 2 O pz 72 -0.124226 2 O dxz Vector 49 Occ=0.000000D+00 E= 2.004307D+00 MO Center= -2.2D-01, -1.1D-09, 1.2D-09, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.420509 1 Ag dxz 21 -1.627914 1 Ag dxz 26 1.383837 1 Ag dxy 33 -1.213948 1 Ag dxz 20 -0.930691 1 Ag dxy 32 -0.694059 1 Ag dxy 63 0.232329 2 O pz 72 0.228388 2 O dxz 62 0.132846 2 O py 71 0.130561 2 O dxy Vector 50 Occ=0.000000D+00 E= 2.285888D+00 MO Center= 8.5D-02, -4.9D-09, 2.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.398388 1 Ag s 34 -2.588966 1 Ag dyy 36 -2.591224 1 Ag dzz 25 -2.391163 1 Ag dxx 4 -2.081283 1 Ag s 60 -1.358121 2 O s 31 -1.290299 1 Ag dxx 10 -1.105722 1 Ag px 13 0.924434 1 Ag px 56 0.851647 2 O s Vector 51 Occ=0.000000D+00 E= 2.454036D+00 MO Center= -2.9D-01, 3.5D-10, -7.8D-11, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.417850 1 Ag fxyz 40 1.510975 1 Ag fxyy 42 -1.513793 1 Ag fxzz Vector 52 Occ=0.000000D+00 E= 2.454108D+00 MO Center= -2.9D-01, 5.5D-11, -1.6D-11, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.023018 1 Ag fxyz 40 -1.218658 1 Ag fxyy 42 1.198459 1 Ag fxzz 5 -0.177740 1 Ag s 4 0.101913 1 Ag s 56 -0.081269 2 O s 25 0.060079 1 Ag dxx 36 0.059852 1 Ag dzz 34 0.057093 1 Ag dyy 10 0.041273 1 Ag px Vector 53 Occ=0.000000D+00 E= 2.459137D+00 MO Center= -2.9D-01, -1.0D-09, 5.3D-10, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 2.373861 1 Ag fyyz 46 -0.691206 1 Ag fzzz 38 0.517568 1 Ag fxxy 39 -0.298108 1 Ag fxxz 43 -0.138305 1 Ag fyyy 45 -0.106262 1 Ag fyzz 71 0.050306 2 O dxy 72 -0.028987 2 O dxz 58 -0.028228 2 O py Vector 54 Occ=0.000000D+00 E= 2.459518D+00 MO Center= -2.9D-01, -7.8D-10, 4.3D-10, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 2.310122 1 Ag fyzz 43 -0.824605 1 Ag fyyy 39 0.274564 1 Ag fxxz 38 0.159788 1 Ag fxxy 44 -0.095273 1 Ag fyyz 46 -0.062035 1 Ag fzzz 72 0.027671 2 O dxz Vector 55 Occ=0.000000D+00 E= 2.472211D+00 MO Center= -2.5D-01, -3.3D-10, 1.8D-10, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.056379 1 Ag fxxy 39 -1.170592 1 Ag fxxz 45 -0.515357 1 Ag fyzz 43 -0.503251 1 Ag fyyy 46 0.482511 1 Ag fzzz 44 -0.294752 1 Ag fyyz 71 0.195870 2 O dxy 72 -0.111488 2 O dxz 58 -0.110781 2 O py 32 0.092897 1 Ag dxy Vector 56 Occ=0.000000D+00 E= 2.483286D+00 MO Center= -2.5D-01, -6.7D-10, 3.5D-10, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.102701 1 Ag fxxz 38 1.197358 1 Ag fxxy 45 -0.605813 1 Ag fyzz 46 -0.519306 1 Ag fzzz 44 -0.511038 1 Ag fyyz 72 0.204036 2 O dxz 43 -0.190778 1 Ag fyyy 71 0.116194 2 O dxy 59 -0.113756 2 O pz 33 0.093692 1 Ag dxz Vector 57 Occ=0.000000D+00 E= 2.707658D+00 MO Center= 2.9D-01, -9.2D-10, 6.5D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 3.755355 2 O s 4 -2.986295 1 Ag s 42 1.231061 1 Ag fxzz 40 1.192229 1 Ag fxyy 73 -1.168879 2 O dyy 75 -1.174548 2 O dzz 5 -1.089442 1 Ag s 19 1.067254 1 Ag dxx 57 -1.040232 2 O px 3 0.913720 1 Ag s Vector 58 Occ=0.000000D+00 E= 2.896317D+00 MO Center= 1.5D+00, 2.9D-10, -8.6D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.769857 2 O s 4 2.391516 1 Ag s 70 -2.228548 2 O dxx 73 -2.195320 2 O dyy 75 -2.200851 2 O dzz 60 -2.154636 2 O s 5 1.854276 1 Ag s 3 -0.828494 1 Ag s 19 -0.808726 1 Ag dxx 52 -0.760050 2 O s Vector 59 Occ=0.000000D+00 E= 3.173442D+00 MO Center= -3.4D-01, 1.2D-08, -9.7D-09, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 14.724817 1 Ag s 5 12.906175 1 Ag s 3 -4.812300 1 Ag s 22 -4.395401 1 Ag dyy 24 -4.396851 1 Ag dzz 25 -4.242297 1 Ag dxx 19 -4.081636 1 Ag dxx 28 -3.583694 1 Ag dyy 30 -3.580858 1 Ag dzz 34 -2.969057 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.803795D+00 MO Center= 1.7D+00, -6.7D-10, 3.9D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.339277 2 O py 50 -1.105674 2 O py 58 -0.798938 2 O py 55 -0.764519 2 O pz 51 0.631173 2 O pz 59 0.456045 2 O pz 62 0.328867 2 O py 63 -0.187731 2 O pz 17 -0.088363 1 Ag py 26 0.061833 1 Ag dxy Vector 61 Occ=0.000000D+00 E= 4.832739D+00 MO Center= 1.7D+00, 1.3D-09, 2.1D-09, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.342746 2 O pz 51 -1.103589 2 O pz 59 -0.798303 2 O pz 54 0.766511 2 O py 50 -0.629983 2 O py 58 -0.455738 2 O py 63 0.328386 2 O pz 62 0.187461 2 O py 18 -0.088114 1 Ag pz 27 0.061394 1 Ag dxz Vector 62 Occ=0.000000D+00 E= 4.923157D+00 MO Center= 1.7D+00, -3.0D-09, 1.4D-09, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.347641 1 Ag s 53 1.626867 2 O px 31 -1.592268 1 Ag dxx 57 -1.333223 2 O px 49 -1.259052 2 O px 56 1.250704 2 O s 34 -1.163522 1 Ag dyy 36 -1.163393 1 Ag dzz 4 -0.869027 1 Ag s 28 -0.581313 1 Ag dyy Vector 63 Occ=0.000000D+00 E= 5.507505D+00 MO Center= -2.9D-01, -8.9D-09, 5.1D-09, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.922282 1 Ag fxxy 43 -1.921084 1 Ag fyyy 45 -1.921139 1 Ag fyzz 11 1.799785 1 Ag py 8 1.451353 1 Ag py 39 1.095495 1 Ag fxxz 44 1.092318 1 Ag fyyz 46 1.095654 1 Ag fzzz 12 -1.025680 1 Ag pz 9 -0.827119 1 Ag pz Vector 64 Occ=0.000000D+00 E= 5.521921D+00 MO Center= -2.9D-01, 1.1D-09, 1.8D-09, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.921544 1 Ag fxxz 44 -1.921050 1 Ag fyyz 46 -1.921112 1 Ag fzzz 12 1.798055 1 Ag pz 9 1.452075 1 Ag pz 38 -1.095076 1 Ag fxxy 43 -1.093988 1 Ag fyyy 45 -1.097317 1 Ag fyzz 11 1.024705 1 Ag py 8 0.827525 1 Ag py Vector 65 Occ=0.000000D+00 E= 5.752921D+00 MO Center= -9.6D-02, -1.9D-09, 7.6D-10, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.485052 1 Ag s 10 -2.352602 1 Ag px 40 2.251054 1 Ag fxyy 42 2.253048 1 Ag fxzz 37 2.206623 1 Ag fxxx 7 -1.550579 1 Ag px 13 1.214344 1 Ag px 34 -1.134046 1 Ag dyy 36 -1.133880 1 Ag dzz 25 -0.942696 1 Ag dxx Vector 66 Occ=0.000000D+00 E= 6.553250D+00 MO Center= 1.7D+00, 7.4D-10, -4.1D-10, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.999706 2 O dyz 67 0.836571 2 O dyy 69 -0.836717 2 O dzz 74 -0.467723 2 O dyz 73 -0.391380 2 O dyy 75 0.391503 2 O dzz 35 0.035229 1 Ag dyz 34 0.029506 1 Ag dyy 36 -0.029476 1 Ag dzz Vector 67 Occ=0.000000D+00 E= 6.563855D+00 MO Center= 1.7D+00, 3.4D-10, -1.8D-10, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.672011 2 O dyz 74 -0.781604 2 O dyz 67 -0.526751 2 O dyy 69 0.472203 2 O dzz 73 0.246200 2 O dyy 75 -0.220785 2 O dzz 35 0.058843 1 Ag dyz 4 -0.044806 1 Ag s 5 -0.043460 1 Ag s 10 0.041928 1 Ag px Vector 68 Occ=0.000000D+00 E= 6.608496D+00 MO Center= 1.7D+00, 1.6D-09, -8.9D-10, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.702324 2 O dxy 66 -0.968757 2 O dxz 71 -0.850493 2 O dxy 72 0.483987 2 O dxz 32 -0.151226 1 Ag dxy 33 0.086060 1 Ag dxz 43 0.086322 1 Ag fyyy 45 0.086324 1 Ag fyzz 11 -0.058549 1 Ag py 14 -0.052707 1 Ag py Vector 69 Occ=0.000000D+00 E= 6.645406D+00 MO Center= 1.7D+00, -6.1D-10, 4.1D-10, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.702367 2 O dxz 65 0.968781 2 O dxy 72 -0.849516 2 O dxz 71 -0.483452 2 O dxy 33 -0.150588 1 Ag dxz 32 -0.085696 1 Ag dxy 44 0.085018 1 Ag fyyz 46 0.085020 1 Ag fzzz 12 -0.057449 1 Ag pz 15 -0.052832 1 Ag pz Vector 70 Occ=0.000000D+00 E= 6.957333D+00 MO Center= 1.6D+00, -1.7D-09, 1.0D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -1.138555 2 O dxx 4 1.102336 1 Ag s 56 0.939213 2 O s 10 -0.818420 1 Ag px 40 0.644058 1 Ag fxyy 42 0.644830 1 Ag fxzz 25 -0.635505 1 Ag dxx 70 0.603953 2 O dxx 69 0.594224 2 O dzz 57 -0.590475 2 O px Vector 71 Occ=0.000000D+00 E= 9.410792D+00 MO Center= -3.5D-01, 3.3D-11, 6.0D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.856275 1 Ag s 19 -13.724558 1 Ag dxx 22 -13.786394 1 Ag dyy 24 -13.786761 1 Ag dzz 2 -11.763104 1 Ag s 5 9.229976 1 Ag s 25 -3.955995 1 Ag dxx 3 3.867348 1 Ag s 28 -3.787276 1 Ag dyy 30 -3.786967 1 Ag dzz Vector 72 Occ=0.000000D+00 E= 1.727618D+01 MO Center= 1.7D+00, 9.9D-11, -1.2D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.997347 2 O s 56 4.891734 2 O s 64 -3.287356 2 O dxx 67 -3.282283 2 O dyy 69 -3.283850 2 O dzz 70 -2.448429 2 O dxx 73 -2.459940 2 O dyy 75 -2.459147 2 O dzz 48 -1.980334 2 O s 60 -1.207523 2 O s Vector 73 Occ=0.000000D+00 E= 4.609343D+01 MO Center= -3.1D-01, 3.3D-10, -2.8D-10, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 19.930032 1 Ag s 2 -12.089772 1 Ag s 19 -9.252367 1 Ag dxx 22 -9.278987 1 Ag dyy 24 -9.278967 1 Ag dzz 5 6.542220 1 Ag s 3 5.676216 1 Ag s 1 3.995678 1 Ag s 25 -2.398296 1 Ag dxx 28 -2.318243 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.536733D+01 MO Center= 1.7D+00, 1.8D-11, -2.1D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.344733 2 O s 56 4.597070 2 O s 48 -4.209485 2 O s 47 2.684732 2 O s 64 -2.214662 2 O dxx 67 -2.210325 2 O dyy 69 -2.210347 2 O dzz 73 -2.097492 2 O dyy 75 -2.097453 2 O dzz 70 -2.082842 2 O dxx Vector 75 Occ=0.000000D+00 E= 1.131127D+02 MO Center= -2.9D-01, 1.4D-11, -1.2D-11, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.178090 1 Ag s 2 -5.272629 1 Ag s 19 -3.386146 1 Ag dxx 22 -3.394894 1 Ag dyy 24 -3.394889 1 Ag dzz 1 3.173500 1 Ag s 3 2.325755 1 Ag s 5 2.239996 1 Ag s 25 -0.837684 1 Ag dxx 28 -0.810904 1 Ag dyy Final MO vectors ---------------- global array: alpha evecs[1:75,1:75], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00005 0.20014 0.00148 0.00000 -0.00000 -0.00779 2 -0.00020 -0.72251 -0.00543 -0.00000 0.00000 0.02981 3 0.00025 0.94015 0.00801 -0.00000 -0.00000 -0.04601 4 0.00021 0.41109 0.00044 0.00000 -0.00000 -0.03129 5 0.00002 0.00253 0.00388 0.00000 -0.00000 0.06827 6 0.00183 -0.00095 -0.00012 -0.00000 0.00000 0.00370 7 -0.00000 -0.00608 0.88532 -0.00000 -0.00000 -0.05886 8 0.00000 0.00000 0.00000 0.77038 0.43849 0.00000 9 -0.00000 -0.00000 -0.00000 -0.43873 0.76997 -0.00000 10 0.00010 -0.00100 0.15567 -0.00000 0.00000 0.00507 11 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-0.00000 0.00000 -0.00000 64 0.00150 -2.21466 -0.00723 65 -0.00000 -0.00000 -0.00000 66 0.00000 0.00000 0.00000 67 -0.00209 -2.21032 -0.00856 68 -0.00000 -0.00004 -0.00000 69 -0.00210 -2.21035 -0.00856 70 0.01382 -2.08284 -0.00299 71 0.00000 0.00000 0.00000 72 -0.00000 -0.00000 -0.00000 73 -0.01759 -2.09749 -0.01343 74 0.00000 0.00006 0.00000 75 -0.01759 -2.09745 -0.01343 center of mass -------------- x = -0.05776848 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 198.119335468956 0.000000000000 0.000000000000 0.000000000000 198.119335468956 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.135117 -8.251864 -8.251864 15.368611 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -14.922798 -51.917274 -51.917274 88.911750 2 1 1 0 -0.000001 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -14.573364 -7.286682 -7.286682 0.000000 2 0 1 1 -0.647148 -0.323574 -0.323574 0.000000 2 0 0 2 -15.344909 -7.672454 -7.672454 0.000000 Task times cpu: 43.9s wall: 43.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-107132.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 27 is plotted max element 0.24122364700059173 Task times cpu: 1.2s wall: 1.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-107132.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 28 is plotted max element 0.22885934594905094 Task times cpu: 1.2s wall: 1.2s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 630 630 2.10e+04 4669 4286 0 0 7821 number of processes/call 1.00e+00 1.01e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 1.27e+08 2.36e+07 6.19e+07 0.00e+00 0.00e+00 6.26e+04 bytes remote: 1.14e+06 1.76e+05 1.67e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1625400 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 42 51 current total bytes 0 0 maximum total bytes 313912 29324408 maximum total K-bytes 314 29325 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 46.3s wall: 46.4s # MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME