argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-11-26-14-26-135089.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 135089 ######################## # # NWChemJobId: 61a15e42391eb0e8e5d28a12 # # NWChem Input Generation (tnt_submit5) - The current time is Fri Nov 26 14:22:53 2021 # - adding tag homolumoresubmitjob:67029:homolumoresubmitjob osmiles:[Be].[Be]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 135089 # - mformula = Be2 # - name = /srv/arrows/Projects/Work/homolumo-67029.xyz theory{dft} xc{b3lyp} basis{Def2-TZVPD} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = [Be].[Be] # - csmiles = [Be].[Be] # - InChI = InChI=1S/2Be # - InChIKey = SQOQGLGTQLQRCC-UHFFFAOYSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = Def2-TZVPD # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = Def2-TZVPD # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - 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 # # # # # # # # # # # # # # # # # # # # # # # # # # # # # Be # # # # # # # # # # # # # # # # # # # # # # # # # # # Be # # # # # title "swnc: cb theory=dft xc=b3lyp formula=Be2 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:67029:homolumoresubmitjob osmiles:[Be].[Be]:osmiles echo start dft-b3lyp-135089 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz Be -1.254778 0.000000 0.000000 Be 1.254778 0.000000 0.000000 end basis "ao basis" cartesian print Be library Def2-TZVPD 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 2.223000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-135089.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 4 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-135089.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 5 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 135089 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = arrow14 program = /home/bylaska/bin/nwchem date = Fri Nov 26 14:26:05 2021 compiled = Wed_Sep_01_21:46:15_2021 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-2849-g9a2f8ae ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-11-26-14-26-135089.nw prefix = dft-b3lyp-135089. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-135089.db status = startup nproc = 32 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/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=Be2 charge=0 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 Be 4.0000 -1.25477800 0.00000000 0.00000000 2 Be 4.0000 1.25477800 0.00000000 0.00000000 Atomic Mass ----------- Be 9.012180 Effective nuclear repulsion energy (a.u.) 3.3738382343 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 2 geometry Be -1.25477800 0.00000000 0.00000000 Be 1.25477800 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- Be (Beryllium) -------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.70023656E+03 0.000236 1 S 7.04828456E+02 0.001824 1 S 1.60431105E+02 0.009397 1 S 4.54253473E+01 0.036909 1 S 1.47983341E+01 0.108976 1 S 5.35124525E+00 0.216943 2 S 2.15420448E+00 0.446954 2 S 9.33637444E-01 0.208670 3 S 1.87914330E-01 1.000000 4 S 7.46482679E-02 1.000000 5 S 3.26504846E-02 1.000000 6 P 3.63169171E+00 -0.029034 7 P 7.16956944E-01 -0.168779 7 P 1.95419329E-01 -0.514034 8 P 6.05154659E-02 1.000000 9 P 2.77263246E-02 1.000000 10 D 1.80000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Be Def2-TZVPD 10 23 5s4p1d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=Be2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Be Def2-TZVPD 10 23 5s4p1d 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 4.000 2.223 2 4.000 2.223 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.37118660 0.00000000 0.00000000 2.223 2 2.37118660 0.00000000 0.00000000 2.223 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 104, 0 ) 0 2 ( 104, 0 ) 0 number of -cosmo- surface points = 208 molecular surface = 98.112 angstrom**2 molecular volume = 72.701 angstrom**3 G(cav/disp) = 1.351 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 : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 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: 46 number of shells: 20 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. --- ---------- --------- --------- --------- Be 1.05 49 14.0 434 Grid pruning is: on Number of quadrature shells: 98 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: -29.14515974 Non-variational initial energy ------------------------------ Total energy = -29.263443 1-e energy = -44.844025 2-e energy = 12.206743 HOMO = -0.199135 LUMO = 0.009760 Time after variat. SCF: 3.3 Time prior to 1st pass: 3.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256414 Stack Space remaining (MW): 62.26 62258820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -29.3378491422 -3.27D+01 8.25D-03 6.13D-02 3.5 d= 0,ls=0.0,diis 2 -29.3494020797 -1.16D-02 3.57D-03 4.45D-03 3.6 d= 0,ls=0.0,diis 3 -29.3506735811 -1.27D-03 7.74D-04 8.35D-04 3.8 d= 0,ls=0.0,diis 4 -29.3509448383 -2.71D-04 1.54D-04 2.09D-06 3.9 d= 0,ls=0.0,diis 5 -29.3509465379 -1.70D-06 1.63D-05 3.40D-08 4.1 d= 0,ls=0.0,diis 6 -29.3509465571 -1.92D-08 7.75D-07 2.61D-10 4.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255550 Stack Space remaining (MW): 62.26 62258820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -29.3516344707 -6.88D-04 2.43D-03 2.30D-04 4.5 d= 0,ls=0.0,diis 2 -29.3518240368 -1.90D-04 5.57D-04 6.26D-05 4.7 d= 0,ls=0.0,diis 3 -29.3518416898 -1.77D-05 3.55D-04 1.72D-06 4.9 d= 0,ls=0.0,diis 4 -29.3518432519 -1.56D-06 2.96D-05 5.24D-08 5.2 d= 0,ls=0.0,diis 5 -29.3518432665 -1.45D-08 3.72D-06 9.33D-10 5.4 Total DFT energy = -29.351843266469 One electron energy = -44.859278999277 Coulomb energy = 17.722672115039 Exchange-Corr. energy = -5.561145507264 Nuclear repulsion energy = 3.373838234331 COSMO energy = -0.027929109297 Numeric. integr. density = 7.999999238626 Total iterative time = 2.1s COSMO solvation results ----------------------- gas phase energy = -29.350946557133 sol phase energy = -29.351843266469 (electrostatic) solvation energy = 0.000896709336 ( 0.56 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-4.080762D+00 MO Center= 3.9D-09, -3.3D-18, -2.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.384710 1 Be s 24 0.384710 2 Be s 2 0.375474 1 Be s 25 0.375474 2 Be s Vector 2 Occ=2.000000D+00 E=-4.080742D+00 MO Center= -3.9D-09, 2.5D-17, 2.6D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.384755 1 Be s 24 -0.384755 2 Be s 2 0.375351 1 Be s 25 -0.375351 2 Be s 4 0.041212 1 Be s 27 -0.041212 2 Be s 5 -0.026206 1 Be s 28 0.026206 2 Be s Vector 3 Occ=2.000000D+00 E=-2.897512D-01 MO Center= -3.9D-13, -1.3D-16, -1.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.328624 1 Be s 26 0.328624 2 Be s 4 0.264327 1 Be s 27 0.264327 2 Be s 2 -0.140789 1 Be s 25 -0.140789 2 Be s 9 -0.119173 1 Be px 32 0.119173 2 Be px 1 -0.082742 1 Be s 24 -0.082742 2 Be s Vector 4 Occ=2.000000D+00 E=-1.894042D-01 MO Center= 8.4D-13, -6.9D-16, 8.9D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.388595 1 Be s 27 -0.388595 2 Be s 3 0.325380 1 Be s 26 -0.325380 2 Be s 2 -0.141540 1 Be s 25 0.141540 2 Be s 9 0.133413 1 Be px 32 0.133413 2 Be px 5 0.114619 1 Be s 28 -0.114619 2 Be s Vector 5 Occ=0.000000D+00 E=-8.690129D-02 MO Center= -7.2D-13, 2.4D-15, -3.8D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.404469 1 Be px 32 -0.404469 2 Be px 12 -0.228986 1 Be px 35 0.228986 2 Be px 5 0.197275 1 Be s 28 0.197275 2 Be s 4 0.121933 1 Be s 27 0.121933 2 Be s 15 -0.105479 1 Be px 38 0.105479 2 Be px Vector 6 Occ=0.000000D+00 E=-7.782709D-02 MO Center= 2.9D-13, -2.6D-15, -1.3D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.360134 1 Be py 33 0.360134 2 Be py 13 -0.243326 1 Be py 36 -0.243326 2 Be py 16 -0.098578 1 Be py 39 -0.098578 2 Be py 19 -0.034329 1 Be dxy 42 0.034329 2 Be dxy Vector 7 Occ=0.000000D+00 E=-7.782709D-02 MO Center= 2.9D-13, 9.0D-16, -9.9D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.360134 1 Be pz 34 0.360134 2 Be pz 14 -0.243326 1 Be pz 37 -0.243326 2 Be pz 17 -0.098578 1 Be pz 40 -0.098578 2 Be pz 20 -0.034329 1 Be dxz 43 0.034329 2 Be dxz Vector 8 Occ=0.000000D+00 E=-1.501708D-02 MO Center= -2.7D-13, -2.5D-15, 7.8D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.464345 1 Be py 39 -0.464345 2 Be py 10 -0.364121 1 Be py 33 0.364121 2 Be py 13 0.307957 1 Be py 36 -0.307957 2 Be py 17 -0.137416 1 Be pz 40 0.137416 2 Be pz 11 0.107756 1 Be pz 34 -0.107756 2 Be pz Vector 9 Occ=0.000000D+00 E=-1.501708D-02 MO Center= -2.6D-13, 1.4D-17, 6.3D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.464345 1 Be pz 40 -0.464345 2 Be pz 11 -0.364121 1 Be pz 34 0.364121 2 Be pz 14 0.307957 1 Be pz 37 -0.307957 2 Be pz 16 0.137416 1 Be py 39 -0.137416 2 Be py 10 -0.107756 1 Be py 33 0.107756 2 Be py Vector 10 Occ=0.000000D+00 E= 2.016636D-02 MO Center= 1.6D-12, 7.3D-16, -1.4D-14, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.563735 1 Be s 28 -3.563735 2 Be s 15 2.151771 1 Be px 38 2.151771 2 Be px 4 -0.601385 1 Be s 27 0.601385 2 Be s 3 0.346028 1 Be s 26 -0.346028 2 Be s 12 -0.257141 1 Be px 35 -0.257141 2 Be px Vector 11 Occ=0.000000D+00 E= 3.346584D-02 MO Center= -5.7D-13, -3.9D-14, 2.9D-14, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.929440 1 Be s 27 1.929440 2 Be s 5 -1.528758 1 Be s 28 -1.528758 2 Be s 15 0.391552 1 Be px 38 -0.391552 2 Be px 12 -0.285171 1 Be px 35 0.285171 2 Be px 3 -0.231735 1 Be s 26 -0.231735 2 Be s Vector 12 Occ=0.000000D+00 E= 4.838143D-02 MO Center= 6.6D-13, -7.6D-15, -1.6D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.794874 1 Be pz 40 0.794874 2 Be pz 14 -0.533463 1 Be pz 37 -0.533463 2 Be pz 16 0.367649 1 Be py 39 0.367649 2 Be py 13 -0.246740 1 Be py 36 -0.246740 2 Be py 11 0.176051 1 Be pz 34 0.176051 2 Be pz Vector 13 Occ=0.000000D+00 E= 4.838143D-02 MO Center= 7.0D-13, -1.7D-13, 8.0D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.794874 1 Be py 39 0.794874 2 Be py 13 -0.533463 1 Be py 36 -0.533463 2 Be py 17 -0.367649 1 Be pz 40 -0.367649 2 Be pz 14 0.246740 1 Be pz 37 0.246740 2 Be pz 10 0.176051 1 Be py 33 0.176051 2 Be py Vector 14 Occ=0.000000D+00 E= 5.251443D-02 MO Center= -1.5D-12, 2.2D-13, -9.2D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.352595 1 Be px 38 -1.352595 2 Be px 4 -0.731534 1 Be s 27 -0.731534 2 Be s 12 -0.400682 1 Be px 35 0.400682 2 Be px 5 0.184794 1 Be s 28 0.184794 2 Be s 3 0.121329 1 Be s 26 0.121329 2 Be s Vector 15 Occ=0.000000D+00 E= 7.054715D-02 MO Center= -6.5D-13, -1.9D-15, 5.8D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.910538 1 Be pz 40 -1.910538 2 Be pz 14 -0.849335 1 Be pz 37 0.849335 2 Be pz 11 0.256899 1 Be pz 34 -0.256899 2 Be pz 16 -0.061597 1 Be py 39 0.061597 2 Be py 13 0.027383 1 Be py 36 -0.027383 2 Be py Vector 16 Occ=0.000000D+00 E= 7.054715D-02 MO Center= -7.1D-13, 1.2D-14, 4.2D-16, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.910538 1 Be py 39 -1.910538 2 Be py 13 -0.849335 1 Be py 36 0.849335 2 Be py 10 0.256899 1 Be py 33 -0.256899 2 Be py 17 0.061597 1 Be pz 40 -0.061597 2 Be pz 14 -0.027383 1 Be pz 37 0.027383 2 Be pz Vector 17 Occ=0.000000D+00 E= 1.014694D-01 MO Center= -2.4D-13, -5.3D-15, -3.5D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.034220 1 Be s 28 -6.034220 2 Be s 12 1.812090 1 Be px 35 1.812090 2 Be px 15 1.221726 1 Be px 38 1.221726 2 Be px 4 -0.705159 1 Be s 27 0.705159 2 Be s 9 -0.308807 1 Be px 32 -0.308807 2 Be px Vector 18 Occ=0.000000D+00 E= 1.180430D-01 MO Center= 1.7D-12, -4.7D-15, -2.0D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.079733 1 Be s 28 -10.079733 2 Be s 4 -4.562966 1 Be s 27 4.562966 2 Be s 15 3.696682 1 Be px 38 3.696682 2 Be px 12 -1.017141 1 Be px 35 -1.017141 2 Be px 3 0.552264 1 Be s 26 -0.552264 2 Be s Vector 19 Occ=0.000000D+00 E= 2.652606D-01 MO Center= -1.9D-12, 1.5D-15, -8.8D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.983902 1 Be px 35 2.983902 2 Be px 4 2.121537 1 Be s 27 -2.121537 2 Be s 9 0.781253 1 Be px 15 -0.782803 1 Be px 32 0.781253 2 Be px 38 -0.782803 2 Be px 5 0.495923 1 Be s 28 -0.495923 2 Be s Vector 20 Occ=0.000000D+00 E= 2.667014D-01 MO Center= 6.0D-12, -6.6D-15, -2.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.419723 1 Be px 35 -1.419723 2 Be px 15 -1.189475 1 Be px 38 1.189475 2 Be px 4 0.832465 1 Be s 27 0.832465 2 Be s 9 0.665056 1 Be px 32 -0.665056 2 Be px 3 -0.463418 1 Be s 26 -0.463418 2 Be s Vector 21 Occ=0.000000D+00 E= 2.783721D-01 MO Center= -5.1D-12, -4.6D-13, 1.1D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.919606 1 Be s 27 4.919606 2 Be s 3 -2.394828 1 Be s 26 -2.394828 2 Be s 5 -1.658831 1 Be s 28 -1.658831 2 Be s 18 -0.655885 1 Be dxx 41 -0.655885 2 Be dxx 21 -0.585205 1 Be dyy 23 -0.585205 1 Be dzz Vector 22 Occ=0.000000D+00 E= 2.843298D-01 MO Center= 1.3D-12, 4.7D-13, 4.0D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.310265 1 Be py 36 1.310265 2 Be py 10 0.816631 1 Be py 33 0.816631 2 Be py 16 -0.712059 1 Be py 39 -0.712059 2 Be py 19 -0.278105 1 Be dxy 42 0.278105 2 Be dxy 14 0.112169 1 Be pz 37 0.112169 2 Be pz Vector 23 Occ=0.000000D+00 E= 2.843298D-01 MO Center= 1.4D-12, 1.3D-14, -1.5D-13, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.310265 1 Be pz 37 1.310265 2 Be pz 11 0.816631 1 Be pz 34 0.816631 2 Be pz 17 -0.712059 1 Be pz 40 -0.712059 2 Be pz 20 -0.278105 1 Be dxz 43 0.278105 2 Be dxz 13 -0.112169 1 Be py 36 -0.112169 2 Be py Vector 24 Occ=0.000000D+00 E= 2.983569D-01 MO Center= -1.3D-12, -8.0D-15, 2.4D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.857118 1 Be py 36 -1.857118 2 Be py 16 -1.410497 1 Be py 39 1.410497 2 Be py 10 0.830705 1 Be py 33 -0.830705 2 Be py 14 -0.440976 1 Be pz 37 0.440976 2 Be pz 17 0.334925 1 Be pz 40 -0.334925 2 Be pz Vector 25 Occ=0.000000D+00 E= 2.983569D-01 MO Center= -1.5D-12, 1.9D-14, 8.3D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.857118 1 Be pz 37 -1.857118 2 Be pz 17 -1.410497 1 Be pz 40 1.410497 2 Be pz 11 0.830705 1 Be pz 34 -0.830705 2 Be pz 13 0.440976 1 Be py 36 -0.440976 2 Be py 16 -0.334925 1 Be py 39 0.334925 2 Be py Vector 26 Occ=0.000000D+00 E= 3.217379D-01 MO Center= 1.8D-13, -1.8D-14, 1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.151068 1 Be dyz 45 1.151068 2 Be dyz Vector 27 Occ=0.000000D+00 E= 3.220130D-01 MO Center= 1.4D-13, -3.1D-14, 1.7D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.575534 1 Be dyy 23 -0.575534 1 Be dzz 44 0.575534 2 Be dyy 46 -0.575534 2 Be dzz Vector 28 Occ=0.000000D+00 E= 3.228054D-01 MO Center= 2.6D-14, 2.4D-14, -2.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.879848 1 Be dxz 43 -0.879848 2 Be dxz 19 0.522602 1 Be dxy 42 -0.522602 2 Be dxy 11 0.239475 1 Be pz 34 0.239475 2 Be pz 10 0.142241 1 Be py 33 0.142241 2 Be py 14 0.103422 1 Be pz 37 0.103422 2 Be pz Vector 29 Occ=0.000000D+00 E= 3.228054D-01 MO Center= 1.4D-14, 2.6D-14, -7.8D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.879848 1 Be dxy 42 -0.879848 2 Be dxy 20 -0.522602 1 Be dxz 43 0.522602 2 Be dxz 10 0.239475 1 Be py 33 0.239475 2 Be py 11 -0.142241 1 Be pz 34 -0.142241 2 Be pz 13 0.103422 1 Be py 36 0.103422 2 Be py Vector 30 Occ=0.000000D+00 E= 3.738172D-01 MO Center= 6.9D-13, -7.1D-15, -8.4D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.172590 1 Be s 27 -10.172590 2 Be s 5 -9.832463 1 Be s 28 9.832463 2 Be s 3 -3.583781 1 Be s 26 3.583781 2 Be s 15 -2.813136 1 Be px 38 -2.813136 2 Be px 12 1.268032 1 Be px 35 1.268032 2 Be px Vector 31 Occ=0.000000D+00 E= 4.103474D-01 MO Center= -1.8D-13, 1.5D-15, -4.2D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.314661 1 Be dyz 45 -1.314661 2 Be dyz Vector 32 Occ=0.000000D+00 E= 4.104748D-01 MO Center= -1.4D-13, -1.3D-15, -1.9D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.657330 1 Be dyy 23 -0.657330 1 Be dzz 44 -0.657330 2 Be dyy 46 0.657330 2 Be dzz Vector 33 Occ=0.000000D+00 E= 5.441409D-01 MO Center= -5.0D-13, 1.8D-15, 2.8D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.345019 1 Be s 27 1.345019 2 Be s 3 -1.006690 1 Be s 26 -1.006690 2 Be s 12 0.857515 1 Be px 35 -0.857515 2 Be px 21 -0.671134 1 Be dyy 23 -0.671134 1 Be dzz 44 -0.671134 2 Be dyy 46 -0.671134 2 Be dzz Vector 34 Occ=0.000000D+00 E= 5.633804D-01 MO Center= -1.2D-14, 3.3D-16, -1.3D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.809039 1 Be dxy 42 1.809039 2 Be dxy 13 0.792123 1 Be py 36 -0.792123 2 Be py 16 -0.336773 1 Be py 39 0.336773 2 Be py 20 0.157557 1 Be dxz 43 0.157557 2 Be dxz 14 0.068989 1 Be pz 37 -0.068989 2 Be pz Vector 35 Occ=0.000000D+00 E= 5.633804D-01 MO Center= -1.2D-14, 1.1D-15, 1.1D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.809039 1 Be dxz 43 1.809039 2 Be dxz 14 0.792123 1 Be pz 37 -0.792123 2 Be pz 17 -0.336773 1 Be pz 40 0.336773 2 Be pz 19 -0.157557 1 Be dxy 42 -0.157557 2 Be dxy 13 -0.068989 1 Be py 36 0.068989 2 Be py Vector 36 Occ=0.000000D+00 E= 6.763607D-01 MO Center= -8.7D-13, -7.1D-16, 1.2D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.307799 1 Be s 27 -5.307799 2 Be s 12 2.838933 1 Be px 35 2.838933 2 Be px 5 -1.660974 1 Be s 28 1.660974 2 Be s 18 1.348208 1 Be dxx 41 -1.348208 2 Be dxx 3 -1.121241 1 Be s 26 1.121241 2 Be s Vector 37 Occ=0.000000D+00 E= 9.329525D-01 MO Center= 2.9D-12, 4.7D-15, -2.2D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.069907 1 Be s 27 5.069907 2 Be s 21 -1.621552 1 Be dyy 23 -1.621552 1 Be dzz 44 -1.621552 2 Be dyy 46 -1.621552 2 Be dzz 18 -1.511690 1 Be dxx 41 -1.511690 2 Be dxx 5 -1.096722 1 Be s 28 -1.096722 2 Be s Vector 38 Occ=0.000000D+00 E= 1.013876D+00 MO Center= -1.8D-12, 3.3D-15, -8.8D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.112745 1 Be s 27 -10.112745 2 Be s 5 -6.598209 1 Be s 28 6.598209 2 Be s 18 -2.236899 1 Be dxx 41 2.236899 2 Be dxx 3 -2.196787 1 Be s 26 2.196787 2 Be s 21 -2.058848 1 Be dyy 23 -2.058848 1 Be dzz Vector 39 Occ=0.000000D+00 E= 5.176254D+00 MO Center= 3.8D-12, -2.7D-15, -3.6D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590897 1 Be pz 31 0.590897 2 Be pz 7 0.438554 1 Be py 30 0.438554 2 Be py 11 0.266959 1 Be pz 34 0.266959 2 Be pz 14 0.215224 1 Be pz 37 0.215224 2 Be pz 10 0.198133 1 Be py 33 0.198133 2 Be py Vector 40 Occ=0.000000D+00 E= 5.176254D+00 MO Center= 2.1D-12, -8.2D-15, 6.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.590897 1 Be py 30 0.590897 2 Be py 8 -0.438554 1 Be pz 31 -0.438554 2 Be pz 10 0.266959 1 Be py 33 0.266959 2 Be py 13 0.215224 1 Be py 36 0.215224 2 Be py 11 -0.198133 1 Be pz 34 -0.198133 2 Be pz Vector 41 Occ=0.000000D+00 E= 5.177930D+00 MO Center= 1.6D-13, 1.2D-14, -1.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.736529 1 Be px 29 -0.736529 2 Be px 12 0.364826 1 Be px 35 -0.364826 2 Be px 9 0.352504 1 Be px 32 -0.352504 2 Be px 15 -0.221264 1 Be px 38 0.221264 2 Be px 18 0.072939 1 Be dxx 41 0.072939 2 Be dxx Vector 42 Occ=0.000000D+00 E= 5.198619D+00 MO Center= -3.7D-12, 2.2D-17, 5.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567471 1 Be pz 31 -0.567471 2 Be pz 7 0.470042 1 Be py 30 -0.470042 2 Be py 14 0.284337 1 Be pz 37 -0.284337 2 Be pz 11 0.264490 1 Be pz 34 -0.264490 2 Be pz 13 0.235519 1 Be py 36 -0.235519 2 Be py Vector 43 Occ=0.000000D+00 E= 5.198619D+00 MO Center= -2.3D-12, 1.3D-15, -1.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.567471 1 Be py 30 -0.567471 2 Be py 8 -0.470042 1 Be pz 31 0.470042 2 Be pz 13 0.284337 1 Be py 36 -0.284337 2 Be py 10 0.264490 1 Be py 33 -0.264490 2 Be py 14 -0.235519 1 Be pz 37 0.235519 2 Be pz Vector 44 Occ=0.000000D+00 E= 5.453827D+00 MO Center= -2.0D-13, -2.9D-17, -3.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.749534 1 Be px 29 0.749534 2 Be px 9 0.525812 1 Be px 32 0.525812 2 Be px 18 -0.405176 1 Be dxx 41 0.405176 2 Be dxx 4 -0.240005 1 Be s 27 0.240005 2 Be s 12 -0.144891 1 Be px 35 -0.144891 2 Be px Vector 45 Occ=0.000000D+00 E= 8.076577D+00 MO Center= 4.9D-12, -1.2D-16, -2.5D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.858006 1 Be s 27 1.858006 2 Be s 2 -1.387506 1 Be s 25 -1.387506 2 Be s 1 0.988636 1 Be s 24 0.988636 2 Be s 21 -0.711034 1 Be dyy 23 -0.711034 1 Be dzz 44 -0.711034 2 Be dyy 46 -0.711034 2 Be dzz Vector 46 Occ=0.000000D+00 E= 8.150487D+00 MO Center= -4.8D-12, -2.7D-16, 1.2D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.565783 1 Be s 27 -3.565783 2 Be s 5 -2.290596 1 Be s 28 2.290596 2 Be s 2 -1.402272 1 Be s 25 1.402272 2 Be s 1 0.990851 1 Be s 24 -0.990851 2 Be s 18 -0.921247 1 Be dxx 41 0.921247 2 Be dxx Final MO vectors ---------------- global array: alpha evecs[1:46,1:46], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.38471 0.38476 -0.08274 -0.08169 -0.01446 0.00000 2 0.37547 0.37535 -0.14079 -0.14154 -0.02527 0.00000 3 0.01338 0.00835 0.32862 0.32538 0.04267 0.00000 4 0.02236 0.04121 0.26433 0.38859 0.12193 -0.00000 5 -0.00465 -0.02621 0.03703 0.11462 0.19728 0.00000 6 0.00004 0.00008 0.00736 -0.00783 -0.02370 -0.00000 7 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.02092 8 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 9 -0.00031 0.00050 -0.11917 0.13341 0.40447 0.00000 10 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.36013 11 0.00000 0.00000 0.00000 0.00000 0.00000 0.01144 12 -0.00006 0.00322 0.01418 -0.08877 -0.22899 -0.00000 13 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.24333 14 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00773 15 -0.00031 -0.00685 0.00271 -0.01139 -0.10548 0.00000 16 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.09858 17 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00313 18 -0.00951 -0.01171 0.01920 -0.01739 -0.00877 -0.00000 19 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.03433 20 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 21 -0.00981 -0.01160 -0.00664 0.00077 0.00324 0.00000 22 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 23 -0.00981 -0.01160 -0.00664 0.00077 0.00324 0.00000 24 0.38471 -0.38476 -0.08274 0.08169 -0.01446 -0.00000 25 0.37547 -0.37535 -0.14079 0.14154 -0.02527 0.00000 26 0.01338 -0.00835 0.32862 -0.32538 0.04267 -0.00000 27 0.02236 -0.04121 0.26433 -0.38859 0.12193 0.00000 28 -0.00465 0.02621 0.03703 -0.11462 0.19728 -0.00000 29 -0.00004 0.00008 -0.00736 -0.00783 0.02370 0.00000 30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.02092 31 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 32 0.00031 0.00050 0.11917 0.13341 -0.40447 -0.00000 33 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.36013 34 0.00000 0.00000 0.00000 0.00000 0.00000 0.01144 35 0.00006 0.00322 -0.01418 -0.08877 0.22899 -0.00000 36 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.24333 37 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00773 38 0.00031 -0.00685 -0.00271 -0.01139 0.10548 0.00000 39 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.09858 40 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00313 41 -0.00951 0.01171 0.01920 0.01739 -0.00877 -0.00000 42 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.03433 43 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00109 44 -0.00981 0.01160 -0.00664 -0.00077 0.00324 -0.00000 45 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 46 -0.00981 0.01160 -0.00664 -0.00077 0.00324 0.00000 7 8 9 10 11 12 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 -0.00000 0.00000 -0.03441 -0.03607 0.00000 2 0.00000 -0.00000 0.00000 -0.05906 -0.07465 -0.00000 3 -0.00000 -0.00000 0.00000 0.34603 -0.23173 -0.00000 4 0.00000 0.00000 -0.00000 -0.60138 1.92944 -0.00000 5 -0.00000 0.00000 -0.00000 3.56373 -1.52876 0.00000 6 -0.00000 0.00000 -0.00000 0.00155 -0.00834 0.00000 7 0.00066 0.02084 0.00617 -0.00000 -0.00000 -0.00547 8 -0.02092 -0.00617 0.02084 0.00000 0.00000 -0.01183 9 -0.00000 0.00000 0.00000 -0.02614 0.13696 -0.00000 10 -0.01144 -0.36412 -0.10776 0.00000 0.00000 0.08143 11 0.36013 0.10776 -0.36412 -0.00000 -0.00000 0.17605 12 0.00000 0.00000 -0.00000 -0.25714 -0.28517 0.00000 13 0.00773 0.30796 0.09114 -0.00000 -0.00000 -0.24674 14 -0.24333 -0.09114 0.30796 -0.00000 0.00000 -0.53346 15 -0.00000 0.00000 -0.00000 2.15177 0.39155 -0.00000 16 0.00313 0.46435 0.13742 0.00000 0.00000 0.36765 17 -0.09858 -0.13742 0.46435 0.00000 -0.00000 0.79487 18 -0.00000 -0.00000 0.00000 -0.00723 -0.11550 0.00000 19 0.00109 -0.05483 -0.01623 -0.00000 -0.00000 -0.01521 20 -0.03433 0.01623 -0.05483 0.00000 0.00000 -0.03289 21 -0.00000 -0.00000 0.00000 0.06857 -0.14445 -0.00000 22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 23 -0.00000 -0.00000 0.00000 0.06857 -0.14445 -0.00000 24 -0.00000 0.00000 -0.00000 0.03441 -0.03607 -0.00000 25 0.00000 0.00000 0.00000 0.05906 -0.07465 -0.00000 26 0.00000 -0.00000 0.00000 -0.34603 -0.23173 -0.00000 27 -0.00000 0.00000 -0.00000 0.60138 1.92944 0.00000 28 0.00000 -0.00000 0.00000 -3.56373 -1.52876 -0.00000 29 -0.00000 -0.00000 -0.00000 0.00155 0.00834 0.00000 30 0.00066 -0.02084 -0.00617 0.00000 -0.00000 -0.00547 31 -0.02092 0.00617 -0.02084 -0.00000 0.00000 -0.01183 32 0.00000 -0.00000 0.00000 -0.02614 -0.13696 0.00000 33 -0.01144 0.36412 0.10776 -0.00000 0.00000 0.08143 34 0.36013 -0.10776 0.36412 0.00000 -0.00000 0.17605 35 0.00000 -0.00000 0.00000 -0.25714 0.28517 -0.00000 36 0.00773 -0.30796 -0.09114 -0.00000 -0.00000 -0.24674 37 -0.24333 0.09114 -0.30796 0.00000 0.00000 -0.53346 38 -0.00000 0.00000 -0.00000 2.15177 -0.39155 0.00000 39 0.00313 -0.46435 -0.13742 0.00000 0.00000 0.36765 40 -0.09858 0.13742 -0.46435 -0.00000 -0.00000 0.79487 41 0.00000 -0.00000 0.00000 0.00723 -0.11550 -0.00000 42 -0.00109 -0.05483 -0.01623 -0.00000 0.00000 0.01521 43 0.03433 0.01623 -0.05483 -0.00000 -0.00000 0.03289 44 0.00000 -0.00000 0.00000 -0.06857 -0.14445 -0.00000 45 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 46 0.00000 -0.00000 0.00000 -0.06857 -0.14445 -0.00000 13 14 15 16 17 18 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00000 0.00832 0.00000 0.00000 -0.01047 0.05225 2 -0.00000 0.01847 0.00000 0.00000 -0.01212 0.10749 3 -0.00000 0.12133 0.00000 0.00000 0.23170 0.55226 4 0.00000 -0.73153 -0.00000 -0.00000 -0.70516 -4.56297 5 0.00000 0.18479 0.00000 0.00000 6.03422 10.07973 6 0.00000 -0.00847 0.00000 -0.00000 0.01902 -0.01159 7 -0.01183 -0.00000 0.00054 -0.01678 0.00000 0.00000 8 0.00547 0.00000 -0.01678 -0.00054 0.00000 0.00000 9 -0.00000 0.11119 -0.00000 0.00000 -0.30881 0.21542 10 0.17605 0.00000 -0.00828 0.25690 -0.00000 -0.00000 11 -0.08143 -0.00000 0.25690 0.00828 -0.00000 -0.00000 12 0.00000 -0.40068 0.00000 -0.00000 1.81209 -1.01714 13 -0.53346 -0.00000 0.02738 -0.84934 -0.00000 -0.00000 14 0.24674 0.00000 -0.84934 -0.02738 0.00000 0.00000 15 -0.00000 1.35260 0.00000 0.00000 1.22173 3.69668 16 0.79487 0.00000 -0.06160 1.91054 -0.00000 -0.00000 17 -0.36765 -0.00000 1.91054 0.06160 -0.00000 -0.00000 18 -0.00000 0.01452 0.00000 0.00000 0.08734 0.22884 19 -0.03289 -0.00000 0.00044 -0.01370 0.00000 -0.00000 20 0.01521 0.00000 -0.01370 -0.00044 -0.00000 -0.00000 21 -0.00000 0.07412 0.00000 0.00000 0.08143 0.22475 22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 23 -0.00000 0.07412 0.00000 0.00000 0.08143 0.22475 24 -0.00000 0.00832 -0.00000 -0.00000 0.01047 -0.05225 25 -0.00000 0.01847 -0.00000 -0.00000 0.01212 -0.10749 26 -0.00000 0.12133 -0.00000 -0.00000 -0.23170 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0.00000 43 0.00888 0.00000 0.00000 -0.00000 44 0.00000 -0.02473 -0.71103 0.88218 45 0.00000 -0.00000 0.00000 -0.00000 46 0.00000 -0.02473 -0.71103 0.88218 center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 101.342430487774 0.000000000000 0.000000000000 0.000000000000 101.342430487774 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 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 -14.737696 -29.858951 -29.858951 44.980207 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -10.327621 -5.163810 -5.163810 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -10.327621 -5.163810 -5.163810 0.000000 Task times cpu: 6.0s wall: 6.1s 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-135089.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 4 is plotted max element 0.55818975068307652 Task times cpu: 1.9s wall: 2.0s 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-135089.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 5 is plotted max element 0.13088716813179999 Task times cpu: 1.9s wall: 2.0s 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: 208 208 1268 390 202 0 0 789 number of processes/call 3.66e+15 -4.66e+14 4.67e+13 0.00e+00 0.00e+00 bytes total: 5.62e+06 1.18e+06 2.31e+06 0.00e+00 0.00e+00 6.31e+03 bytes remote: 3.81e+06 5.48e+05 1.72e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 155768 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 24 53 current total bytes 0 0 maximum total bytes 80120 29275832 maximum total K-bytes 81 29276 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, 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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, 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. J. 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, 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: 10.1s wall: 10.4s # MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME