Results from an EMSL Arrows Request

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie

nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2



 argument  1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-12-18-21-20-135859.nw



============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir   /home/bylaska/Projects/Work/RUNARROWS0

#########################  START NWCHEM INPUT DECK - NWJOB 135859 ########################
#
# NWChemJobId: 61bec0829990a0f8e6a0ed59
#
# NWChem Input Generation (tnt_submit5)  - The current time is Sat Dec 18 21:17:49 2021
# - adding tag homolumoresubmitjob:67335:homolumoresubmitjob osmiles:[OH]:osmiles to input deck.

#
#  - pubchem_synonyms =  ['water', '7732-18-5', 'Distilled water', 'Dihydrogen oxide', 'Purified water', 'Sterile water', 'Water vapor', 'Water, purified', 'Water, deionized', 'Oxygen atom', 'Dihydrogen Monoxide', 'aqua', 'oxidane', 'steam', 'DHMO', 'Deion
#
#  - queue_number     =  135859
#  - mformula         =  H1O1
#  - name             =  /srv/arrows/Projects/Work/homolumo-67335.xyz theory{dft} xc{lda} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients}
#  - smiles           =  [OH]
#  - csmiles          =  [OH]
#  - InChI            =  InChI=1S/HO/h1H
#  - InChIKey         =  TUJKJAMUKRIRHC-UHFFFAOYSA-N
#  - pubchem_cid      =  962
#  - pubchem_smiles   =  O
#  - pubchem_iupac    =  oxidane
#  - pubchem_synonym0 =  water
#  - theory           =  dft
#  - pspw4            =  False
#  - paw              =  False
#  - xc               = lda
#  - basis            =  6-311++G(2d,2p)
#  - basisHZ          =  default
#  - theory_property       =  dft
#  - property_pspw4        =  False
#  - property_paw          =  False
#  - xc_property      = lda
#  - basis_property   =  6-311++G(2d,2p)
#  - basisHZ_property =  default
#  - type             =  cb
#  - solvation_type   =  COSMO
#  - charge           =  0
#  - mult             =  2
#  - 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
#
#
#
#
#
#
#
#       H                    ________________________                   O.
#
#
#
#
#
title "swnc: cb theory=dft xc=lda formula=H1O1 charge=0 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:67335:homolumoresubmitjob osmiles:[OH]:osmiles

echo

start dft-lda-135859

memory 1900 mb

charge 0



geometry units angstroms print xyz noautosym noautoz
O   -0.117801 0.000000 0.000000
H   0.867962 0.000000 0.000000
end


basis "ao basis" cartesian print
 H library 6-311++G(2d,2p)
 O library 6-311++G(2d,2p)
end

dft
print "final vectors"
direct
noio
grid nodisk
  mult 2


  iterations 5001
end

unset scf:converged
cosmo
   do_gasphase .true.
   rsolv  0.0
   ifscrn 2
   minbem 3
   maxbem 3
   radius 1.576000 1.172000
end
task dft energy ignore


### Generating HOMO and LUMO Gaussian cube files ###
dplot
   TITLE HOMO_Alpha_Orbital
   vectors dft-lda-135859.movecs
   LimitXYZ
   -15.0 15.0 96
   -15.0 15.0 96
   -15.0 15.0 96
   spin alpha
   orbitals view
   1
   5
   gaussian
   output homo-alpha.cube
end
task dplot
dplot
   TITLE LUMO_Alpha_Orbital
   vectors dft-lda-135859.movecs
   LimitXYZ
   -15.0 15.0 96
   -15.0 15.0 96
   -15.0 15.0 96
   spin alpha
   orbitals view
   1
   6
   gaussian
   output lumo-alpha.cube
end
task dplot
dplot
   TITLE HOMO_Beta_Orbital
   vectors dft-lda-135859.movecs
   LimitXYZ
   -15.0 15.0 96
   -15.0 15.0 96
   -15.0 15.0 96
   spin beta
   orbitals view
   1
   4
   gaussian
   output homo-beta.cube
end
task dplot
dplot
   TITLE LUMO_Beta_Orbital
   vectors dft-lda-135859.movecs
   LimitXYZ
   -15.0 15.0 96
   -15.0 15.0 96
   -15.0 15.0 96
   spin beta
   orbitals view
   1
   5
   gaussian
   output lumo-beta.cube
end
task dplot



#########################  END   NWCHEM INPUT DECK - NWJOB 135859 ########################
================================================================================


                                         
                                         


             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            = Sat Dec 18 21:20:05 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-2021-12-18-21-20-135859.nw
    prefix          = dft-lda-135859.
    data base       = /home/bylaska/Projects/Work/RUNARROWS0/dft-lda-135859.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=lda formula=H1O1 charge=0 mult=2
              -------------------------------------------------------

 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 O                    8.0000    -0.10952922     0.00000000     0.00000000
    2 H                    1.0000     0.87623378     0.00000000     0.00000000

      Atomic Mass 
      ----------- 

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       4.2945596376

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000


            XYZ format geometry
            -------------------
     2
 geometry
 O                    -0.10952922     0.00000000     0.00000000
 H                     0.87623378     0.00000000     0.00000000

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.86282  |     0.98576
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          1
 ==============================================================================



  library name resolved from: .nwchemrc
  library file name is: 
  
                      Basis "ao basis" -> "" (cartesian)
                      -----
  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.38650000E+01  0.025494
  1 S  5.09479000E+00  0.190373
  1 S  1.15879000E+00  0.852161

  2 S  3.25840000E-01  1.000000

  3 S  1.02741000E-01  1.000000

  4 S  3.60000000E-02  1.000000

  5 P  1.50000000E+00  1.000000

  6 P  3.75000000E-01  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
 ---------------- ------------------------------  ------  ---------------------
 H                      6-311++G(2d,2p)              6       10   4s2p
 O                      6-311++G(2d,2p)             11       29   5s4p2d


  unset: warning: scf:converged is not in the database 

                                 NWChem DFT Module
                                 -----------------


              swnc: cb theory=dft xc=lda formula=H1O1 charge=0 mult=2




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                      6-311++G(2d,2p)              6       10   4s2p
 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  8.000  1.576
    2  1.000  1.172

 solvent accessible surface
 --------------------------

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1   -0.20698022    0.00000000    0.00000000     1.576
     2    1.65584174    0.00000000    0.00000000     1.172
 number of segments per atom =        128
 number of   points per atom =        128
 atom (   nspa,  nppa )
 ----------------------
    1 (    112,     0 )       0
    2 (     64,     0 )       0
 number of -cosmo- surface points =      176
 molecular surface =     34.558 angstrom**2
 molecular volume  =     17.014 angstrom**3
 G(cav/disp)       =      1.033 kcal/mol
 ...... end of -cosmo- initialization ......


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :     2
          No. of electrons :     9
           Alpha electrons :     5
            Beta electrons :     4
          Charge           :     0
          Spin multiplicity:     2
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          This is a Direct SCF calculation.
          AO basis - number of functions:    39
                     number of shells:    17
          Convergence on energy requested:  1.00D-06
          Convergence on density requested:  1.00D-05
          Convergence on gradient requested:  5.00D-04

              XC Information
              --------------
                        Slater Exchange Functional  1.000 local    
                      VWN V Correlation Functional  1.000 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.
          ---              ---------- --------- --------- ---------
          O                   0.60       49           8.0       434
          H                   0.35       45           8.0       434
          Grid pruning is: on 
          Number of quadrature shells:    94
          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:         -75.27760388

      Non-variational initial energy
      ------------------------------

 Total energy =     -75.061626
 1-e energy   =    -111.905381
 2-e energy   =      32.549196
 HOMO         =      -0.425906
 LUMO         =       0.035611

   Time after variat. SCF:      0.4
   Time prior to 1st pass:      0.4

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62256670
          Stack Space remaining (MW):       62.26            62258732

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO gas phase
 d= 0,ls=0.0,diis     1    -75.1747446791 -7.95D+01  4.87D-03  1.74D-01     0.6
                                                     1.75D-02  1.38D-01
 d= 0,ls=0.5,diis     2    -75.1878860091 -1.31D-02  1.55D-03  3.29D-02     0.8
                                                     1.15D-03  8.11D-03
 d= 0,ls=0.5,diis     3    -75.1953956759 -7.51D-03  6.14D-04  3.27D-03     1.0
                                                     4.13D-04  1.02D-03
 d= 0,ls=0.5,diis     4    -75.1962700394 -8.74D-04  3.01D-04  5.82D-04     1.2
                                                     1.66D-04  2.40D-04
 d= 0,ls=0.5,diis     5    -75.1964783263 -2.08D-04  1.59D-04  5.68D-05     1.3
                                                     8.59D-05  1.18D-05
  Resetting Diis
 d= 0,ls=0.5,diis     6    -75.1965155250 -3.72D-05  8.43D-05  1.09D-05     1.5
                                                     4.08D-05  5.39D-07
 d= 0,ls=0.5,diis     7    -75.1965240843 -8.56D-06  4.51D-05  2.93D-06     1.7
                                                     2.08D-05  1.30D-07
 d= 0,ls=0.5,diis     8    -75.1965263636 -2.28D-06  2.36D-05  8.38D-07     1.9
                                                     9.59D-06  8.94D-08
 d= 0,ls=0.5,diis     9    -75.1965269596 -5.96D-07  1.27D-05  3.85D-07     2.1
                                                     4.82D-06  1.31D-07
 d= 0,ls=0.5,diis    10    -75.1965271700 -2.10D-07  6.70D-06  8.51D-08     2.2
                                                     2.36D-06  2.12D-08

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62255934
          Stack Space remaining (MW):       62.26            62258732

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO solvation phase
 d= 0,ls=0.5,diis     1    -75.2052122905 -8.69D-03  8.78D-04  1.61D-03     2.6
                                                     9.04D-04  1.37D-03
 d= 0,ls=0.5,diis     2    -75.2066434491 -1.43D-03  4.41D-04  2.99D-04     2.9
                                                     4.76D-04  2.78D-04
 d= 0,ls=0.5,diis     3    -75.2068748973 -2.31D-04  2.34D-04  8.45D-05     3.1
                                                     2.70D-04  7.76D-05
 d= 0,ls=0.5,diis     4    -75.2069378858 -6.30D-05  1.28D-04  1.07D-05     3.4
                                                     1.53D-04  1.23D-05
 d= 0,ls=0.5,diis     5    -75.2069532460 -1.54D-05  6.60D-05  2.50D-06     3.6
                                                     8.14D-05  3.28D-06
 d= 0,ls=0.5,diis     6    -75.2069575379 -4.29D-06  3.32D-05  6.20D-07     3.9
                                                     4.24D-05  8.92D-07
 d= 0,ls=0.5,diis     7    -75.2069587157 -1.18D-06  1.60D-05  1.85D-07     4.1
                                                     2.12D-05  2.70D-07
 d= 0,ls=0.5,diis     8    -75.2069590565 -3.41D-07  7.62D-06  4.93D-08     4.4
                                                     1.06D-05  7.67D-08
 d= 0,ls=0.5,diis     9    -75.2069591543 -9.78D-08  3.69D-06  1.42D-08     4.7
                                                     5.32D-06  2.28D-08


         Total DFT energy =      -75.206959183218
      One electron energy =     -112.503837476160
           Coulomb energy =       41.234207271787
    Exchange-Corr. energy =       -8.279013910848
 Nuclear repulsion energy =        4.294559637557

             COSMO energy =        0.047125294446

 Numeric. integr. density =        8.999999463564

     Total iterative time =      4.4s


                                   COSMO solvation results
                                   -----------------------

                 gas phase energy =       -75.196527226847
                 sol phase energy =       -75.206959183218
 (electrostatic) solvation energy =         0.010431956370 (    6.55 kcal/mol)

                    DFT Final Alpha Molecular Orbital Analysis
                    ------------------------------------------

 Vector    1  Occ=1.000000D+00  E=-1.869014D+01
              MO Center= -1.1D-01, -8.1D-18, -5.0D-18, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.546290  1 O  s                  2      0.465514  1 O  s          
    10      0.037847  1 O  s                  6      0.035601  1 O  s          

 Vector    2  Occ=1.000000D+00  E=-9.248255D-01
              MO Center=  8.1D-02, -3.0D-15, -1.0D-15, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.575947  1 O  s                 10      0.363499  1 O  s          
     2     -0.191138  1 O  s                  1     -0.123041  1 O  s          
    30      0.102449  2 H  s                  7      0.084026  1 O  px         
    31      0.071181  2 H  s                  3      0.053783  1 O  px         
    11      0.037108  1 O  px                27      0.027033  1 O  dyy        

 Vector    3  Occ=1.000000D+00  E=-4.348364D-01
              MO Center= -8.0D-02, -1.2D-14, -2.4D-15, r^2= 7.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.373320  1 O  px                 3      0.267900  1 O  px         
    11      0.265878  1 O  px                10     -0.242385  1 O  s          
    31      0.215474  2 H  s                  6     -0.187991  1 O  s          
    30      0.154207  2 H  s                 32      0.079063  2 H  s          
    14     -0.077218  1 O  s                  2      0.061093  1 O  s          

 Vector    4  Occ=1.000000D+00  E=-3.677074D-01
              MO Center= -8.7D-02,  1.4D-14, -6.0D-16, r^2= 5.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.462179  1 O  py                12      0.392943  1 O  py         
     4      0.321124  1 O  py                16      0.058138  1 O  py         
    25      0.033251  1 O  dxy        

 Vector    5  Occ=1.000000D+00  E=-3.083019D-01
              MO Center= -8.4D-02, -1.9D-15,  1.9D-15, r^2= 6.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.440597  1 O  pz                13      0.401535  1 O  pz         
     5      0.312078  1 O  pz                17      0.092982  1 O  pz         
    26      0.031241  1 O  dxz        

 Vector    6  Occ=0.000000D+00  E=-1.022248D-02
              MO Center=  9.6D-01, -3.1D-15,  1.8D-15, r^2= 6.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.048112  2 H  s                 14     -0.277534  1 O  s          
    32      0.256459  2 H  s                  6     -0.215381  1 O  s          
    15     -0.186432  1 O  px                10     -0.174028  1 O  s          
    31      0.129456  2 H  s                  7     -0.113115  1 O  px         
     3     -0.072488  1 O  px                11     -0.063149  1 O  px         

 Vector    7  Occ=0.000000D+00  E= 1.141130D-01
              MO Center= -4.3D-01, -4.0D-14,  1.7D-14, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.318397  1 O  s                 32     -1.055781  2 H  s          
    11      0.603537  1 O  px                15     -0.604140  1 O  px         
    10     -0.336618  1 O  s                 31     -0.317736  2 H  s          
    33      0.212761  2 H  s                  7      0.211110  1 O  px         
     3      0.159568  1 O  px                37      0.100157  2 H  px         

 Vector    8  Occ=0.000000D+00  E= 1.301713D-01
              MO Center= -1.0D-01, -1.0D-14, -8.4D-14, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.201587  1 O  pz                13     -0.448036  1 O  pz         
     9     -0.162813  1 O  pz                16      0.150663  1 O  py         
     5     -0.143725  1 O  pz                12     -0.050602  1 O  py         

 Vector    9  Occ=0.000000D+00  E= 1.302910D-01
              MO Center= -9.9D-02,  1.6D-14, -2.0D-15, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.190567  1 O  py                12     -0.407787  1 O  py         
     8     -0.157433  1 O  py                17     -0.152670  1 O  pz         
     4     -0.135801  1 O  py                13      0.057919  1 O  pz         

 Vector   10  Occ=0.000000D+00  E= 1.325813D-01
              MO Center=  7.9D-01,  2.7D-14,  6.8D-14, r^2= 7.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32      2.740844  2 H  s                 33     -1.584978  2 H  s          
    10     -1.306278  1 O  s                 15     -1.143714  1 O  px         
    31      0.273827  2 H  s                 11     -0.195550  1 O  px         
    24      0.130816  1 O  dxx               30      0.120138  2 H  s          
     7     -0.119433  1 O  px                14     -0.105418  1 O  s          

 Vector   11  Occ=0.000000D+00  E= 1.965904D-01
              MO Center=  3.0D-01,  1.1D-14, -5.7D-16, r^2= 6.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      5.444307  1 O  s                 32     -3.976190  2 H  s          
    15      2.647394  1 O  px                10     -1.556653  1 O  s          
    33     -1.159745  2 H  s                 11     -0.202271  1 O  px         
    27      0.172915  1 O  dyy               29      0.170051  1 O  dzz        
    31      0.155110  2 H  s                  6      0.101279  1 O  s          

 Vector   12  Occ=0.000000D+00  E= 4.779961D-01
              MO Center=  1.1D+00,  2.2D-16,  1.1D-15, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32      5.142007  2 H  s                 14     -2.530227  1 O  s          
    31     -1.822147  2 H  s                 15     -1.542695  1 O  px         
    33     -0.838423  2 H  s                 11      0.357787  1 O  px         
    37     -0.255183  2 H  px                 7      0.228429  1 O  px         
    30     -0.191060  2 H  s                 10     -0.180025  1 O  s          

 Vector   13  Occ=0.000000D+00  E= 6.381812D-01
              MO Center=  7.3D-01,  6.0D-16, -9.6D-18, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      1.159697  2 H  py                12     -0.333403  1 O  py         
    16     -0.223444  1 O  py                25      0.148368  1 O  dxy        
     8     -0.115376  1 O  py                 4     -0.062735  1 O  py         
    35     -0.051090  2 H  py                19      0.032676  1 O  dxy        
    39      0.032244  2 H  pz         

 Vector   14  Occ=0.000000D+00  E= 6.466258D-01
              MO Center=  7.4D-01, -4.5D-17, -1.4D-15, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    39      1.173487  2 H  pz                13     -0.365418  1 O  pz         
    17     -0.206069  1 O  pz                26      0.123580  1 O  dxz        
     9     -0.109848  1 O  pz                 5     -0.061826  1 O  pz         
    36     -0.052189  2 H  pz                38     -0.032594  2 H  py         
    20      0.032035  1 O  dxz        

 Vector   15  Occ=0.000000D+00  E= 8.073979D-01
              MO Center= -8.0D-01, -7.4D-15, -4.4D-15, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      3.206203  1 O  px                31     -2.758336  2 H  s          
    37      1.485575  2 H  px                15     -1.294232  1 O  px         
    10      1.255929  1 O  s                 32      0.608178  2 H  s          
     6      0.484812  1 O  s                 24      0.478258  1 O  dxx        
     7     -0.430653  1 O  px                14     -0.405382  1 O  s          

 Vector   16  Occ=0.000000D+00  E= 8.476411D-01
              MO Center=  2.5D-01, -7.6D-14, -6.6D-14, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      7.826098  1 O  s                 14     -3.973088  1 O  s          
     6     -2.422922  1 O  s                 31     -1.782992  2 H  s          
    11      1.478907  1 O  px                32      1.171886  2 H  s          
    29     -1.140189  1 O  dzz               27     -1.120124  1 O  dyy        
    15     -1.105377  1 O  px                24     -1.067409  1 O  dxx        

 Vector   17  Occ=0.000000D+00  E= 8.930483D-01
              MO Center= -1.7D-01,  8.4D-14,  8.2D-17, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.748239  1 O  py                16     -0.822901  1 O  py         
     8     -0.791633  1 O  py                 4     -0.263231  1 O  py         
    38     -0.216340  2 H  py                25     -0.061212  1 O  dxy        
    13      0.047751  1 O  pz         

 Vector   18  Occ=0.000000D+00  E= 9.206976D-01
              MO Center= -1.7D-01, -5.3D-15,  6.9D-14, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.734959  1 O  pz                 9     -0.808501  1 O  pz         
    17     -0.808862  1 O  pz                 5     -0.266452  1 O  pz         
    39     -0.203652  2 H  pz                26     -0.057817  1 O  dxz        
    12     -0.047404  1 O  py         

 Vector   19  Occ=0.000000D+00  E= 1.241223D+00
              MO Center=  8.8D-01, -9.3D-17,  4.7D-16, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32     -2.344587  2 H  s                 37      2.310978  2 H  px         
    10      2.178656  1 O  s                 31     -1.426123  2 H  s          
    14      1.091713  1 O  s                 11      0.707938  1 O  px         
     7      0.696183  1 O  px                15      0.666540  1 O  px         
     6      0.309624  1 O  s                 33      0.242493  2 H  s          

 Vector   20  Occ=0.000000D+00  E= 1.347593D+00
              MO Center= -1.1D-01,  4.8D-15,  3.2D-15, r^2= 7.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.721622  1 O  dyz               27     -0.052563  1 O  dyy        
    29      0.052083  1 O  dzz        

 Vector   21  Occ=0.000000D+00  E= 1.348535D+00
              MO Center= -1.1D-01,  1.2D-15,  3.1D-16, r^2= 7.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    27      0.896622  1 O  dyy               29     -0.821028  1 O  dzz        
    10     -0.408928  1 O  s                 31      0.264958  2 H  s          
    37     -0.214769  2 H  px                11     -0.171550  1 O  px         
    28      0.104459  1 O  dyz               32      0.086055  2 H  s          
     7     -0.044537  1 O  px                14      0.030080  1 O  s          

 Vector   22  Occ=0.000000D+00  E= 1.648301D+00
              MO Center=  9.3D-02,  9.2D-16, -2.2D-16, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      2.015328  1 O  dxy               38     -0.893414  2 H  py         
    12      0.509273  1 O  py                26      0.054312  1 O  dxz        
    35      0.054404  2 H  py                 8     -0.045626  1 O  py         
    19      0.029137  1 O  dxy                4     -0.026822  1 O  py         

 Vector   23  Occ=0.000000D+00  E= 1.679356D+00
              MO Center=  8.4D-02, -4.2D-16, -1.7D-15, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    26      2.019092  1 O  dxz               39     -0.880822  2 H  pz         
    13      0.504049  1 O  pz                36      0.057005  2 H  pz         
    25     -0.054410  1 O  dxy                9     -0.046661  1 O  pz         
     5     -0.026356  1 O  pz                20      0.025139  1 O  dxz        

 Vector   24  Occ=0.000000D+00  E= 2.125273D+00
              MO Center=  5.9D-02,  1.0D-15,  2.0D-15, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    31      6.941292  2 H  s                 10     -5.740709  1 O  s          
    11     -3.907654  1 O  px                37     -2.815326  2 H  px         
    32     -1.795153  2 H  s                 14      1.570792  1 O  s          
    24     -1.563783  1 O  dxx               15      1.082325  1 O  px         
    29      0.753786  1 O  dzz               27      0.723091  1 O  dyy        

 Vector   25  Occ=0.000000D+00  E= 2.467903D+00
              MO Center=  5.1D-01, -8.7D-16, -8.8D-16, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      3.821934  1 O  s                 29     -1.376750  1 O  dzz        
    27     -1.356916  1 O  dyy               30     -1.304359  2 H  s          
    32     -1.307091  2 H  s                 11      0.863017  1 O  px         
     6     -0.546920  1 O  s                 33      0.508059  2 H  s          
    31      0.449826  2 H  s                 14     -0.431206  1 O  s          

 Vector   26  Occ=0.000000D+00  E= 2.875409D+00
              MO Center= -9.2D-02, -1.5D-15, -8.2D-16, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      5.851335  1 O  s                 24     -2.340166  1 O  dxx        
    14     -2.076718  1 O  s                 27     -1.915383  1 O  dyy        
    29     -1.918557  1 O  dzz               32      1.026701  2 H  s          
    30      0.794436  2 H  s                 31     -0.761116  2 H  s          
     6     -0.547909  1 O  s                 15     -0.354195  1 O  px         

 Vector   27  Occ=0.000000D+00  E= 3.626179D+00
              MO Center=  8.3D-01,  2.1D-16, -1.3D-17, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    35      1.231173  2 H  py                38     -0.685915  2 H  py         
    25     -0.274170  1 O  dxy                8      0.182952  1 O  py         
     4     -0.168418  1 O  py                16      0.139573  1 O  py         
    19      0.055777  1 O  dxy               36      0.033575  2 H  pz         
    12     -0.028939  1 O  py         

 Vector   28  Occ=0.000000D+00  E= 3.633658D+00
              MO Center=  8.3D-01, -1.8D-17,  3.9D-17, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.231991  2 H  pz                39     -0.684360  2 H  pz         
    26     -0.278976  1 O  dxz                9      0.174600  1 O  pz         
     5     -0.162893  1 O  pz                17      0.137504  1 O  pz         
    20      0.055338  1 O  dxz               35     -0.033597  2 H  py         

 Vector   29  Occ=0.000000D+00  E= 3.951230D+00
              MO Center=  5.9D-01, -3.6D-17,  2.1D-17, r^2= 8.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32      1.325237  2 H  s                 34      1.223618  2 H  px         
    31     -0.856995  2 H  s                 24      0.794683  1 O  dxx        
    37     -0.648153  2 H  px                11      0.607095  1 O  px         
    14     -0.591824  1 O  s                  3      0.546609  1 O  px         
    15     -0.488839  1 O  px                10     -0.427962  1 O  s          

 Vector   30  Occ=0.000000D+00  E= 4.701421D+00
              MO Center= -9.9D-02,  4.3D-15,  2.6D-16, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      1.520913  1 O  py                 4     -1.256689  1 O  py         
    12     -0.895547  1 O  py                16      0.300110  1 O  py         
    35     -0.206455  2 H  py                38      0.149668  2 H  py         
     9      0.040778  1 O  pz                 5     -0.033696  1 O  pz         
    19     -0.032885  1 O  dxy        

 Vector   31  Occ=0.000000D+00  E= 4.758013D+00
              MO Center= -1.0D-01, -1.6D-16,  2.6D-15, r^2= 5.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      1.519230  1 O  pz                 5     -1.258175  1 O  pz         
    13     -0.888614  1 O  pz                17      0.298056  1 O  pz         
    36     -0.200516  2 H  pz                39      0.145311  2 H  pz         
     8     -0.040736  1 O  py                 4      0.033734  1 O  py         
    20     -0.032077  1 O  dxz        

 Vector   32  Occ=0.000000D+00  E= 5.608147D+00
              MO Center=  1.5D-01,  7.8D-17,  4.3D-16, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.926464  1 O  px                31     -1.815234  2 H  s          
    24      1.294735  1 O  dxx                3     -1.200008  1 O  px         
    34      0.944078  2 H  px                37      0.656750  2 H  px         
    10      0.588795  1 O  s                 30     -0.483745  2 H  s          
    11      0.467514  1 O  px                32      0.267815  2 H  s          

 Vector   33  Occ=0.000000D+00  E= 6.471088D+00
              MO Center= -1.1D-01,  3.6D-16,  2.0D-16, r^2= 2.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      1.002503  1 O  dyy               23     -0.941206  1 O  dzz        
    27     -0.467657  1 O  dyy               29      0.436402  1 O  dzz        
    31     -0.101745  2 H  s                 22      0.097738  1 O  dyz        
    10      0.093592  1 O  s                 11      0.072856  1 O  px         
    37      0.055960  2 H  px                24      0.054323  1 O  dxx        

 Vector   34  Occ=0.000000D+00  E= 6.471597D+00
              MO Center= -1.1D-01,  3.1D-16, -1.5D-16, r^2= 2.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      1.945836  1 O  dyz               28     -0.905039  1 O  dyz        
    21     -0.048831  1 O  dyy               23      0.049028  1 O  dzz        

 Vector   35  Occ=0.000000D+00  E= 6.613813D+00
              MO Center= -1.1D-01,  1.6D-16,  9.9D-17, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      1.980226  1 O  dxy               25     -1.141343  1 O  dxy        
    38      0.266353  2 H  py                12     -0.157952  1 O  py         
    20      0.052987  1 O  dxz                8      0.030965  1 O  py         
    26     -0.030539  1 O  dxz        

 Vector   36  Occ=0.000000D+00  E= 6.668594D+00
              MO Center= -1.1D-01, -2.6D-16,  1.2D-16, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      1.980323  1 O  dxz               26     -1.136694  1 O  dxz        
    39      0.264362  2 H  pz                13     -0.156949  1 O  pz         
    19     -0.052990  1 O  dxy                9      0.030654  1 O  pz         
    25      0.030417  1 O  dxy        

 Vector   37  Occ=0.000000D+00  E= 7.131191D+00
              MO Center= -8.8D-02, -3.0D-17,  3.5D-16, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      2.525571  1 O  s                 31     -2.080678  2 H  s          
    11      1.466268  1 O  px                18     -1.195293  1 O  dxx        
    37      1.080449  2 H  px                24      0.830368  1 O  dxx        
    29     -0.649212  1 O  dzz               23      0.618349  1 O  dzz        
    27     -0.609031  1 O  dyy               21      0.529615  1 O  dyy        

 Vector   38  Occ=0.000000D+00  E= 1.711627D+01
              MO Center= -1.1D-01,  3.3D-16,  4.3D-17, r^2= 5.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      8.105631  1 O  s                 10      4.362096  1 O  s          
    23     -3.289205  1 O  dzz               18     -3.271111  1 O  dxx        
    21     -3.286679  1 O  dyy               27     -2.373925  1 O  dyy        
    29     -2.372659  1 O  dzz               24     -2.344903  1 O  dxx        
     2     -1.982431  1 O  s                 14     -1.086687  1 O  s          

 Vector   39  Occ=0.000000D+00  E= 6.503463D+01
              MO Center= -1.1D-01,  2.2D-16,  2.9D-17, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.396273  1 O  s                  2     -4.184203  1 O  s          
    10      4.020716  1 O  s                  1      2.680971  1 O  s          
    21     -2.190451  1 O  dyy               23     -2.190430  1 O  dzz        
    18     -2.179036  1 O  dxx               24     -1.987516  1 O  dxx        
    27     -1.990526  1 O  dyy               29     -1.990462  1 O  dzz        


                     DFT Final Beta Molecular Orbital Analysis
                     -----------------------------------------

 Vector    1  Occ=1.000000D+00  E=-1.866396D+01
              MO Center= -1.1D-01, -1.0D-17, -3.0D-18, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.546918  1 O  s                  2      0.466046  1 O  s          
    10      0.033871  1 O  s                  6      0.032463  1 O  s          

 Vector    2  Occ=1.000000D+00  E=-8.720106D-01
              MO Center=  1.0D-01, -1.8D-15,  8.1D-16, r^2= 4.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.553492  1 O  s                 10      0.367019  1 O  s          
     2     -0.186270  1 O  s                  1     -0.120104  1 O  s          
    30      0.111392  2 H  s                  7      0.086002  1 O  px         
    31      0.085749  2 H  s                  3      0.055977  1 O  px         
    11      0.037639  1 O  px                24      0.030699  1 O  dxx        

 Vector    3  Occ=1.000000D+00  E=-4.062173D-01
              MO Center= -8.6D-02,  1.1D-14, -1.5D-15, r^2= 7.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.358488  1 O  px                10     -0.261989  1 O  s          
    11      0.262201  1 O  px                 3      0.258641  1 O  px         
    31      0.230257  2 H  s                  6     -0.195247  1 O  s          
    30      0.159431  2 H  s                 14     -0.084417  1 O  s          
    32      0.079645  2 H  s                  2      0.064701  1 O  s          

 Vector    4  Occ=1.000000D+00  E=-2.773115D-01
              MO Center= -8.3D-02, -1.0D-15,  9.7D-17, r^2= 7.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.428567  1 O  pz                13      0.406526  1 O  pz         
     5      0.304215  1 O  pz                17      0.113280  1 O  pz         
    26      0.029410  1 O  dxz               39      0.025668  2 H  pz         

 Vector    5  Occ=0.000000D+00  E=-2.682755D-01
              MO Center= -8.3D-02, -1.2D-14, -1.1D-15, r^2= 7.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.431351  1 O  py                12      0.407627  1 O  py         
     4      0.301701  1 O  py                16      0.108070  1 O  py         
    25      0.027955  1 O  dxy               38      0.027559  2 H  py         

 Vector    6  Occ=0.000000D+00  E=-5.395186D-03
              MO Center=  9.9D-01, -4.8D-15, -2.4D-15, r^2= 6.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.108070  2 H  s                 14     -0.355671  1 O  s          
    32      0.259116  2 H  s                 15     -0.206991  1 O  px         
     6     -0.202835  1 O  s                 10     -0.156919  1 O  s          
    31      0.115877  2 H  s                  7     -0.107090  1 O  px         
     3     -0.069102  1 O  px                11     -0.060313  1 O  px         

 Vector    7  Occ=0.000000D+00  E= 1.204386D-01
              MO Center= -5.4D-01,  1.4D-14,  4.6D-14, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.263962  1 O  s                 32     -0.819677  2 H  s          
    15     -0.721417  1 O  px                11      0.602321  1 O  px         
    10     -0.451871  1 O  s                 31     -0.274470  2 H  s          
     7      0.199579  1 O  px                 3      0.154207  1 O  px         
    24      0.105456  1 O  dxx               33      0.099724  2 H  s          

 Vector    8  Occ=0.000000D+00  E= 1.347494D-01
              MO Center= -1.0D-01, -2.4D-15,  9.3D-14, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.216528  1 O  pz                13     -0.477129  1 O  pz         
     9     -0.167315  1 O  pz                 5     -0.148876  1 O  pz         
    16     -0.030800  1 O  py         

 Vector    9  Occ=0.000000D+00  E= 1.373024D-01
              MO Center=  8.2D-01,  2.8D-14, -1.4D-13, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32      3.006585  2 H  s                 33     -1.539676  2 H  s          
    10     -1.265419  1 O  s                 15     -1.197038  1 O  px         
    14     -0.411019  1 O  s                 31      0.276551  2 H  s          
    11     -0.241026  1 O  px                 7     -0.135913  1 O  px         
    24      0.121843  1 O  dxx               30      0.121832  2 H  s          

 Vector   10  Occ=0.000000D+00  E= 1.474374D-01
              MO Center= -1.0D-01, -4.7D-14, -1.2D-15, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.219712  1 O  py                12     -0.483507  1 O  py         
     8     -0.163140  1 O  py                 4     -0.146103  1 O  py         
    17      0.030882  1 O  pz         

 Vector   11  Occ=0.000000D+00  E= 2.018788D-01
              MO Center=  3.5D-01,  1.1D-14,  1.8D-16, r^2= 6.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      5.495976  1 O  s                 32     -3.910112  2 H  s          
    15      2.614422  1 O  px                10     -1.699298  1 O  s          
    33     -1.199484  2 H  s                 11     -0.231285  1 O  px         
    31      0.198953  2 H  s                 29      0.186455  1 O  dzz        
    27      0.183712  1 O  dyy                6      0.121089  1 O  s          

 Vector   12  Occ=0.000000D+00  E= 4.841930D-01
              MO Center=  1.0D+00, -2.5D-16, -6.4D-16, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32      5.105432  2 H  s                 14     -2.504246  1 O  s          
    31     -1.820231  2 H  s                 15     -1.535032  1 O  px         
    33     -0.829551  2 H  s                 11      0.369081  1 O  px         
    37     -0.269345  2 H  px                 7      0.231040  1 O  px         
    10     -0.194794  1 O  s                 30     -0.191722  2 H  s          

 Vector   13  Occ=0.000000D+00  E= 6.488724D-01
              MO Center=  7.5D-01, -1.1D-16,  9.3D-16, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    39      1.179128  2 H  pz                13     -0.383712  1 O  pz         
    17     -0.197522  1 O  pz                26      0.113387  1 O  dxz        
     9     -0.106285  1 O  pz                 5     -0.060733  1 O  pz         
    36     -0.051772  2 H  pz                20      0.031580  1 O  dxz        
    38     -0.029324  2 H  py         

 Vector   14  Occ=0.000000D+00  E= 6.539106D-01
              MO Center=  7.4D-01,  9.5D-16, -2.9D-17, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    38      1.176234  2 H  py                12     -0.383001  1 O  py         
    16     -0.199536  1 O  py                25      0.118310  1 O  dxy        
     8     -0.106645  1 O  py                 4     -0.060192  1 O  py         
    35     -0.050331  2 H  py                19      0.031608  1 O  dxy        
    39      0.029245  2 H  pz         

 Vector   15  Occ=0.000000D+00  E= 8.201917D-01
              MO Center= -7.8D-01, -3.0D-15,  1.1D-16, r^2= 2.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      3.223531  1 O  px                31     -2.797394  2 H  s          
    37      1.524052  2 H  px                10      1.284182  1 O  s          
    15     -1.273352  1 O  px                32      0.569434  2 H  s          
     6      0.499165  1 O  s                 24      0.493533  1 O  dxx        
     7     -0.427069  1 O  px                14     -0.379265  1 O  s          

 Vector   16  Occ=0.000000D+00  E= 8.689781D-01
              MO Center=  2.4D-01, -3.9D-14, -2.3D-14, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      7.852270  1 O  s                 14     -3.925664  1 O  s          
     6     -2.430359  1 O  s                 31     -1.788862  2 H  s          
    11      1.488459  1 O  px                27     -1.150426  1 O  dyy        
    32      1.147453  2 H  s                 29     -1.139694  1 O  dzz        
    15     -1.091830  1 O  px                24     -1.080178  1 O  dxx        

 Vector   17  Occ=0.000000D+00  E= 9.384179D-01
              MO Center= -1.7D-01, -3.0D-15,  2.1D-14, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.725357  1 O  pz                 9     -0.819866  1 O  pz         
    17     -0.800581  1 O  pz                 5     -0.268285  1 O  pz         
    39     -0.194347  2 H  pz                26     -0.058325  1 O  dxz        
    12     -0.043866  1 O  py         

 Vector   18  Occ=0.000000D+00  E= 9.518518D-01
              MO Center= -1.7D-01,  4.3D-14, -1.6D-15, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.721962  1 O  py                 8     -0.822305  1 O  py         
    16     -0.796087  1 O  py                 4     -0.268175  1 O  py         
    38     -0.191151  2 H  py                25     -0.063837  1 O  dxy        
    13      0.043771  1 O  pz         

 Vector   19  Occ=0.000000D+00  E= 1.253417D+00
              MO Center=  8.7D-01,  4.2D-16,  9.7D-17, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32     -2.332445  2 H  s                 37      2.310792  2 H  px         
    10      2.193540  1 O  s                 31     -1.438717  2 H  s          
    14      1.084740  1 O  s                  7      0.712541  1 O  px         
    11      0.698090  1 O  px                15      0.669652  1 O  px         
     6      0.312507  1 O  s                 33      0.240076  2 H  s          

 Vector   20  Occ=0.000000D+00  E= 1.395271D+00
              MO Center= -1.1D-01,  4.8D-15,  4.3D-15, r^2= 7.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.725458  1 O  dyz               27     -0.047245  1 O  dyy        
    29      0.047324  1 O  dzz        

 Vector   21  Occ=0.000000D+00  E= 1.399811D+00
              MO Center= -1.1D-01, -8.4D-17,  1.1D-15, r^2= 7.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    27      0.861133  1 O  dyy               29     -0.864446  1 O  dzz        
    28      0.094575  1 O  dyz               10      0.043009  1 O  s          

 Vector   22  Occ=0.000000D+00  E= 1.692176D+00
              MO Center=  8.0D-02, -1.0D-15,  1.2D-15, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    26      2.021872  1 O  dxz               39     -0.876161  2 H  pz         
    13      0.503738  1 O  pz                36      0.058107  2 H  pz         
     9     -0.047936  1 O  pz                 5     -0.026098  1 O  pz         

 Vector   23  Occ=0.000000D+00  E= 1.692661D+00
              MO Center=  8.3D-02,  3.4D-16, -7.3D-16, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      2.021553  1 O  dxy               38     -0.879508  2 H  py         
    12      0.509227  1 O  py                35      0.058055  2 H  py         
     8     -0.049716  1 O  py                 4     -0.026351  1 O  py         

 Vector   24  Occ=0.000000D+00  E= 2.141125D+00
              MO Center=  8.5D-02, -4.7D-17,  6.2D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    31      6.945366  2 H  s                 10     -5.648885  1 O  s          
    11     -3.869454  1 O  px                37     -2.791470  2 H  px         
    32     -1.837956  2 H  s                 14      1.565874  1 O  s          
    24     -1.556503  1 O  dxx               15      1.080247  1 O  px         
    30     -0.760105  2 H  s                 27      0.708701  1 O  dyy        

 Vector   25  Occ=0.000000D+00  E= 2.483744D+00
              MO Center=  5.0D-01, -5.2D-16, -9.9D-16, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      3.762046  1 O  s                 27     -1.322552  1 O  dyy        
    29     -1.323301  1 O  dzz               30     -1.304863  2 H  s          
    32     -1.284504  2 H  s                 11      0.966893  1 O  px         
     6     -0.533252  1 O  s                 33      0.495245  2 H  s          
    37      0.497175  2 H  px                14     -0.399786  1 O  s          

 Vector   26  Occ=0.000000D+00  E= 2.910083D+00
              MO Center= -1.1D-01, -2.2D-15, -1.9D-16, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      5.907484  1 O  s                 24     -2.345829  1 O  dxx        
    14     -2.064071  1 O  s                 27     -1.945808  1 O  dyy        
    29     -1.949750  1 O  dzz               32      0.970640  2 H  s          
    30      0.749239  2 H  s                 31     -0.715960  2 H  s          
     6     -0.540129  1 O  s                  2     -0.355350  1 O  s          

 Vector   27  Occ=0.000000D+00  E= 3.631468D+00
              MO Center=  8.3D-01, -1.0D-17,  4.6D-16, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.232950  2 H  pz                39     -0.684997  2 H  pz         
    26     -0.281025  1 O  dxz                9      0.167927  1 O  pz         
     5     -0.158356  1 O  pz                17      0.136193  1 O  pz         
    20      0.055094  1 O  dxz        

 Vector   28  Occ=0.000000D+00  E= 3.632093D+00
              MO Center=  8.3D-01,  1.5D-16, -8.6D-18, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    35      1.233311  2 H  py                38     -0.686570  2 H  py         
    25     -0.280714  1 O  dxy                8      0.165344  1 O  py         
     4     -0.156520  1 O  py                16      0.135976  1 O  py         
    19      0.054927  1 O  dxy        

 Vector   29  Occ=0.000000D+00  E= 3.961421D+00
              MO Center=  5.9D-01, -1.1D-17, -1.2D-17, r^2= 8.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    32      1.322917  2 H  s                 34      1.230324  2 H  px         
    31     -0.861966  2 H  s                 24      0.797684  1 O  dxx        
    37     -0.644524  2 H  px                11      0.606178  1 O  px         
    14     -0.592284  1 O  s                  3      0.540466  1 O  px         
    15     -0.486889  1 O  px                10     -0.415587  1 O  s          

 Vector   30  Occ=0.000000D+00  E= 4.791857D+00
              MO Center= -1.0D-01, -4.6D-17,  2.2D-15, r^2= 5.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      1.517253  1 O  pz                 5     -1.259918  1 O  pz         
    13     -0.884668  1 O  pz                17      0.296944  1 O  pz         
    36     -0.195692  2 H  pz                39      0.142335  2 H  pz         
     8     -0.039607  1 O  py                 4      0.032886  1 O  py         
    20     -0.031229  1 O  dxz        

 Vector   31  Occ=0.000000D+00  E= 4.803465D+00
              MO Center= -1.0D-01,  3.7D-15, -1.0D-16, r^2= 5.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      1.515800  1 O  py                 4     -1.261125  1 O  py         
    12     -0.884479  1 O  py                16      0.296714  1 O  py         
    35     -0.193790  2 H  py                38      0.141640  2 H  py         
     9      0.039564  1 O  pz                 5     -0.032920  1 O  pz         
    19     -0.030735  1 O  dxy        

 Vector   32  Occ=0.000000D+00  E= 5.640676D+00
              MO Center=  1.5D-01,  9.2D-17,  8.3D-17, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.926808  1 O  px                31     -1.804088  2 H  s          
    24      1.287613  1 O  dxx                3     -1.204064  1 O  px         
    34      0.936247  2 H  px                37      0.655913  2 H  px         
    10      0.584734  1 O  s                 30     -0.482828  2 H  s          
    11      0.461758  1 O  px                32      0.262592  2 H  s          

 Vector   33  Occ=0.000000D+00  E= 6.566489D+00
              MO Center= -1.1D-01,  4.7D-16, -9.8D-17, r^2= 2.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      1.945540  1 O  dyz               28     -0.898680  1 O  dyz        
    21     -0.052196  1 O  dyy               23      0.052206  1 O  dzz        

 Vector   34  Occ=0.000000D+00  E= 6.573895D+00
              MO Center= -1.1D-01,  2.2D-16,  7.5D-17, r^2= 2.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23     -0.978598  1 O  dzz               21      0.966807  1 O  dyy        
    29      0.454854  1 O  dzz               27     -0.443406  1 O  dyy        
    22      0.104395  1 O  dyz               28     -0.048204  1 O  dyz        
    10     -0.027571  1 O  s                 31      0.026351  2 H  s          

 Vector   35  Occ=0.000000D+00  E= 6.702281D+00
              MO Center= -1.1D-01,  3.1D-18, -1.8D-16, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      1.980422  1 O  dxz               26     -1.133466  1 O  dxz        
    39      0.263131  2 H  pz                13     -0.156371  1 O  pz         
    19     -0.051908  1 O  dxy                9      0.030411  1 O  pz         
    25      0.029710  1 O  dxy        

 Vector   36  Occ=0.000000D+00  E= 6.709956D+00
              MO Center= -1.1D-01, -2.4D-16, -3.7D-16, r^2= 3.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    19      1.980441  1 O  dxy               25     -1.133346  1 O  dxy        
    38      0.263103  2 H  py                12     -0.156554  1 O  py         
    20      0.051909  1 O  dxz                8      0.030398  1 O  py         
    26     -0.029705  1 O  dxz        

 Vector   37  Occ=0.000000D+00  E= 7.182892D+00
              MO Center= -9.0D-02,  8.5D-17,  1.6D-17, r^2= 4.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      2.535611  1 O  s                 31     -2.075580  2 H  s          
    11      1.461462  1 O  px                18     -1.199454  1 O  dxx        
    37      1.074645  2 H  px                24      0.821521  1 O  dxx        
    27     -0.641464  1 O  dyy               29     -0.631316  1 O  dzz        
    21      0.583824  1 O  dyy               23      0.561207  1 O  dzz        

 Vector   38  Occ=0.000000D+00  E= 1.717465D+01
              MO Center= -1.1D-01,  1.1D-18,  1.2D-18, r^2= 5.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      8.105321  1 O  s                 10      4.358857  1 O  s          
    21     -3.288071  1 O  dyy               23     -3.288528  1 O  dzz        
    18     -3.270242  1 O  dxx               27     -2.372449  1 O  dyy        
    29     -2.372108  1 O  dzz               24     -2.344959  1 O  dxx        
     2     -1.981969  1 O  s                 14     -1.086018  1 O  s          

 Vector   39  Occ=0.000000D+00  E= 6.506031D+01
              MO Center= -1.1D-01, -1.7D-19,  7.8D-19, r^2= 4.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      5.396570  1 O  s                  2     -4.184320  1 O  s          
    10      4.020261  1 O  s                  1      2.680869  1 O  s          
    21     -2.190447  1 O  dyy               23     -2.190490  1 O  dzz        
    18     -2.179078  1 O  dxx               24     -1.987492  1 O  dxx        
    27     -1.990428  1 O  dyy               29     -1.990393  1 O  dzz        

                                 Final MO vectors
                                 ----------------


 global array: alpha evecs[1:39,1:39],  handle: -995 

            1           2           3           4           5           6  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.54629    -0.12304     0.03882    -0.00000    -0.00000     0.03300
   2       0.46551    -0.19114     0.06109    -0.00000    -0.00000     0.05289
   3       0.00112     0.05378     0.26790    -0.00000    -0.00000    -0.07249
   4      -0.00000    -0.00000     0.00000     0.32112    -0.00839     0.00000
   5      -0.00000    -0.00000     0.00000     0.00862     0.31208     0.00000
   6       0.03560     0.57595    -0.18799     0.00000     0.00000    -0.21538
   7      -0.00065     0.08403     0.37332    -0.00000    -0.00000    -0.11311
   8      -0.00000    -0.00000     0.00000     0.46218    -0.01184     0.00000
   9      -0.00000    -0.00000     0.00000     0.01240     0.44060     0.00000
  10       0.03785     0.36350    -0.24239     0.00000     0.00000    -0.17403
  11       0.00019     0.03711     0.26588    -0.00000     0.00000    -0.06315
  12       0.00000    -0.00000     0.00000     0.39294    -0.01077    -0.00000
  13      -0.00000    -0.00000     0.00000     0.01056     0.40153    -0.00000
  14      -0.01102     0.00647    -0.07722    -0.00000    -0.00000    -0.27753
  15      -0.00150    -0.00514     0.02553    -0.00000    -0.00000    -0.18643
  16       0.00000     0.00000     0.00000     0.05814    -0.00248    -0.00000
  17       0.00000     0.00000    -0.00000     0.00157     0.09298     0.00000
  18      -0.01015     0.01016     0.00637    -0.00000     0.00000    -0.00222
  19       0.00000     0.00000    -0.00000     0.00691    -0.00018    -0.00000
  20       0.00000     0.00000     0.00000     0.00019     0.00671    -0.00000
  21      -0.00968     0.01031    -0.00825     0.00000     0.00000    -0.00399
  22       0.00005     0.00043    -0.00015     0.00000    -0.00000    -0.00014
  23      -0.01052     0.00219    -0.00537     0.00000     0.00000    -0.00130
  24      -0.01751     0.02642     0.01135    -0.00000     0.00000    -0.01080
  25      -0.00000     0.00000    -0.00000     0.03325    -0.00084     0.00000
  26       0.00000     0.00000    -0.00000     0.00089     0.03124     0.00000
  27      -0.01739     0.02703    -0.01787    -0.00000    -0.00000    -0.02390
  28      -0.00001     0.00101    -0.00042    -0.00000    -0.00000    -0.00018
  29      -0.01718     0.00830    -0.01008    -0.00000    -0.00000    -0.02051
  30       0.00071     0.10245     0.15421    -0.00000    -0.00000     0.04247
  31      -0.00035     0.07118     0.21547    -0.00000    -0.00000     0.12946
  32       0.00213     0.00871     0.07906     0.00000     0.00000     0.25646
  33       0.00248     0.00409     0.00309     0.00000     0.00000     1.04811
  34       0.00034    -0.01398    -0.01216     0.00000     0.00000     0.00984
  35      -0.00000     0.00000     0.00000     0.01036    -0.00030     0.00000
  36       0.00000    -0.00000     0.00000     0.00028     0.01133     0.00000
  37      -0.00112    -0.01162    -0.02784     0.00000     0.00000     0.05606
  38       0.00000     0.00000     0.00000     0.01810    -0.00061    -0.00000
  39      -0.00000     0.00000     0.00000     0.00048     0.02246     0.00000

            7           8           9          10          11          12  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.00910     0.00000     0.00000     0.03478     0.02146    -0.01786
   2       0.02022     0.00000     0.00000     0.06381     0.04437    -0.02800
   3       0.15957    -0.00000     0.00000    -0.07519    -0.02031     0.14152
   4       0.00000    -0.01701    -0.13580     0.00000    -0.00000     0.00000
   5      -0.00000    -0.14373     0.01844     0.00000    -0.00000    -0.00000
   6       0.03516    -0.00000     0.00000    -0.03762     0.10128     0.16828
   7       0.21111    -0.00000     0.00000    -0.11943    -0.02657     0.22843
   8       0.00000    -0.01982    -0.15743     0.00000    -0.00000    -0.00000
   9      -0.00000    -0.16281     0.02078     0.00000    -0.00000     0.00000
  10      -0.33662    -0.00000    -0.00000    -1.30628    -1.55665    -0.18002
  11       0.60354    -0.00000     0.00000    -0.19555    -0.20227     0.35779
  12       0.00000    -0.05060    -0.40779     0.00000    -0.00000    -0.00000
  13      -0.00000    -0.44804     0.05792     0.00000     0.00000    -0.00000
  14       1.31840    -0.00000     0.00000    -0.10542     5.44431    -2.53023
  15      -0.60414    -0.00000    -0.00000    -1.14371     2.64739    -1.54270
  16      -0.00000     0.15066     1.19057    -0.00000     0.00000     0.00000
  17       0.00000     1.20159    -0.15267    -0.00000    -0.00000    -0.00000
  18       0.00121     0.00000     0.00000     0.00905     0.00363    -0.01242
  19      -0.00000    -0.00026    -0.00213     0.00000    -0.00000    -0.00000
  20       0.00000    -0.00237     0.00031     0.00000     0.00000    -0.00000
  21       0.00507    -0.00000     0.00000    -0.00034     0.00727     0.01015
  22      -0.00004     0.00000    -0.00000    -0.00016    -0.00009     0.00010
  23       0.00580     0.00000     0.00000     0.00265     0.00899     0.00824
  24       0.09308     0.00000     0.00000     0.13082     0.09259     0.00023
  25      -0.00000    -0.00132    -0.01061     0.00000     0.00000    -0.00000
  26       0.00000    -0.01163     0.00150     0.00000     0.00000     0.00000
  27       0.05579     0.00000     0.00000     0.09286     0.17291     0.07274
  28       0.00004     0.00000    -0.00000    -0.00033     0.00016     0.00067
  29       0.05518     0.00000     0.00000     0.09904     0.17005     0.06030
  30      -0.05139     0.00000     0.00000     0.12014    -0.04694    -0.19106
  31      -0.31774     0.00000     0.00000     0.27383     0.15511    -1.82215
  32      -1.05578     0.00000     0.00000     2.74084    -3.97619     5.14201
  33       0.21276    -0.00000    -0.00000    -1.58498    -1.15975    -0.83842
  34      -0.01278     0.00000     0.00000     0.02209     0.00032     0.02564
  35      -0.00000     0.00042     0.00319    -0.00000     0.00000    -0.00000
  36      -0.00000     0.00277    -0.00034    -0.00000    -0.00000    -0.00000
  37       0.10016    -0.00000     0.00000    -0.04151    -0.05526    -0.25518
  38      -0.00000     0.00276     0.02059    -0.00000    -0.00000     0.00000
  39       0.00000     0.01476    -0.00172    -0.00000     0.00000     0.00000

           13          14          15          16          17          18  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.00000     0.00000    -0.02806     0.07159     0.00000     0.00000
   2       0.00000     0.00000    -0.02526     0.07234     0.00000     0.00000
   3       0.00000    -0.00000    -0.19074    -0.01481     0.00000     0.00000
   4      -0.06274     0.00172    -0.00000     0.00000    -0.26323     0.00728
   5      -0.00174    -0.06183    -0.00000     0.00000    -0.00719    -0.26645
   6      -0.00000    -0.00000     0.48481    -2.42292    -0.00000    -0.00000
   7       0.00000    -0.00000    -0.43065    -0.05637     0.00000     0.00000
   8      -0.11538     0.00306    -0.00000     0.00000    -0.79163     0.02207
   9      -0.00320    -0.10985    -0.00000     0.00000    -0.02164    -0.80850
  10       0.00000     0.00000     1.25593     7.82610     0.00000     0.00000
  11       0.00000     0.00000     3.20620     1.47891     0.00000     0.00000
  12      -0.33340     0.01011     0.00000    -0.00000     1.74824    -0.04740
  13      -0.00931    -0.36542     0.00000    -0.00000     0.04775     1.73496
  14      -0.00000     0.00000    -0.40538    -3.97309    -0.00000    -0.00000
  15      -0.00000     0.00000    -1.29423    -1.10538    -0.00000    -0.00000
  16      -0.22344     0.00576    -0.00000     0.00000    -0.82290     0.02210
  17      -0.00618    -0.20607    -0.00000     0.00000    -0.02248    -0.80886
  18      -0.00000    -0.00000    -0.02031    -0.06652    -0.00000    -0.00000
  19       0.03268    -0.00089     0.00000    -0.00000    -0.01543     0.00040
  20       0.00091     0.03203     0.00000    -0.00000    -0.00042    -0.01466
  21      -0.00000    -0.00000     0.03961    -0.03866    -0.00000    -0.00000
  22      -0.00000    -0.00000     0.00016    -0.00033     0.00000     0.00000
  23      -0.00000    -0.00000     0.03671    -0.03261    -0.00000    -0.00000
  24      -0.00000    -0.00000     0.47826    -1.06741    -0.00000    -0.00000
  25       0.14837    -0.00346    -0.00000     0.00000    -0.06121     0.00159
  26       0.00410     0.12358    -0.00000     0.00000    -0.00166    -0.05782
  27      -0.00000    -0.00000     0.19423    -1.12012    -0.00000    -0.00000
  28       0.00000     0.00000     0.00098     0.00113    -0.00000    -0.00000
  29      -0.00000    -0.00000     0.17590    -1.14019    -0.00000    -0.00000
  30      -0.00000     0.00000    -0.02191     0.00574     0.00000    -0.00000
  31      -0.00000    -0.00000    -2.75834    -1.78299    -0.00000    -0.00000
  32      -0.00000    -0.00000     0.60818     1.17189     0.00000     0.00000
  33       0.00000     0.00000     0.12352     0.94591     0.00000     0.00000
  34      -0.00000    -0.00000     0.02400    -0.01320    -0.00000    -0.00000
  35      -0.05109     0.00145     0.00000    -0.00000     0.00457    -0.00010
  36      -0.00142    -0.05219     0.00000     0.00000     0.00012     0.00344
  37       0.00000     0.00000     1.48558     0.63388    -0.00000     0.00000
  38       1.15970    -0.03259    -0.00000    -0.00000    -0.21634     0.00557
  39       0.03224     1.17349    -0.00000     0.00000    -0.00590    -0.20365

           19          20          21          22          23          24  
       ----------- ----------- ----------- ----------- ----------- -----------
   1      -0.01482    -0.00003     0.00389     0.00000     0.00000    -0.01230
   2      -0.02009    -0.00005     0.00717     0.00000     0.00000    -0.02803
   3       0.18553     0.00008    -0.01132    -0.00000    -0.00000    -0.03180
   4      -0.00000     0.00000    -0.00000    -0.02682     0.00071     0.00000
   5       0.00000    -0.00000     0.00000    -0.00072    -0.02636     0.00000
   6       0.30962     0.00002     0.00566     0.00000     0.00000     0.38904
   7       0.69618     0.00031    -0.04454    -0.00000    -0.00000    -0.40422
   8      -0.00000    -0.00000    -0.00000    -0.04563     0.00126     0.00000
   9       0.00000    -0.00000     0.00000    -0.00123    -0.04666    -0.00000
  10       2.17866     0.00269    -0.40893    -0.00000    -0.00000    -5.74071
  11       0.70794     0.00118    -0.17155     0.00000    -0.00000    -3.90765
  12       0.00000     0.00000     0.00000     0.50927    -0.01359    -0.00000
  13      -0.00000     0.00000    -0.00000     0.01372     0.50405     0.00000
  14       1.09171    -0.00015     0.03008    -0.00000     0.00000     1.57079
  15       0.66654    -0.00004     0.00743    -0.00000     0.00000     1.08232
  16      -0.00000    -0.00000    -0.00000     0.02467    -0.00062     0.00000
  17       0.00000    -0.00000     0.00000     0.00066     0.02295    -0.00000
  18      -0.00766    -0.00000     0.00065     0.00000     0.00000    -0.01983
  19      -0.00000    -0.00000    -0.00000     0.02914    -0.00068    -0.00000
  20       0.00000    -0.00000    -0.00000     0.00078     0.02514    -0.00000
  21       0.01657    -0.00047     0.00771     0.00000     0.00000     0.01130
  22       0.00016     0.01568     0.00094    -0.00000    -0.00000     0.00025
  23       0.01355     0.00048    -0.00761     0.00000     0.00000     0.00667
  24       0.02372     0.00008    -0.00661     0.00000    -0.00000    -1.56378
  25       0.00000     0.00000     0.00000     2.01533    -0.05441    -0.00000
  26       0.00000     0.00000    -0.00000     0.05431     2.01909    -0.00000
  27       0.20969    -0.05256     0.89662     0.00000     0.00000     0.72309
  28       0.00568     1.72162     0.10446    -0.00000    -0.00000    -0.00164
  29       0.10434     0.05208    -0.82103     0.00000     0.00000     0.75379
  30      -0.06783    -0.00004     0.00577     0.00000    -0.00000    -0.71646
  31      -1.42612    -0.00183     0.26496    -0.00000     0.00000     6.94129
  32      -2.34459    -0.00060     0.08606     0.00000    -0.00000    -1.79515
  33       0.24249     0.00019    -0.02995    -0.00000    -0.00000    -0.00054
  34      -0.09346    -0.00004     0.00622     0.00000    -0.00000    -0.04089
  35      -0.00000    -0.00000     0.00000     0.05440    -0.00154    -0.00000
  36       0.00000     0.00000    -0.00000     0.00147     0.05701    -0.00000
  37       2.31098     0.00149    -0.21477    -0.00000    -0.00000    -2.81533
  38      -0.00000    -0.00000    -0.00000    -0.89341     0.02374     0.00000
  39      -0.00000    -0.00000     0.00000    -0.02407    -0.88082     0.00000

           25          26          27          28          29          30  
       ----------- ----------- ----------- ----------- ----------- -----------
   1      -0.05542    -0.12306     0.00000     0.00000    -0.01325    -0.00000
   2      -0.14986    -0.34865     0.00000    -0.00000    -0.02434     0.00000
   3       0.13735    -0.12323    -0.00000     0.00000     0.54661     0.00000
   4      -0.00000    -0.00000    -0.16842     0.00444     0.00000    -1.25669
   5      -0.00000    -0.00000    -0.00459    -0.16289    -0.00000    -0.03370
   6      -0.54692    -0.54791     0.00000     0.00000     0.17332    -0.00000
   7      -0.15056     0.04914     0.00000     0.00000    -0.29410    -0.00000
   8       0.00000     0.00000     0.18295    -0.00477    -0.00000     1.52091
   9       0.00000     0.00000     0.00498     0.17460     0.00000     0.04078
  10       3.82193     5.85133    -0.00000    -0.00000    -0.42796    -0.00000
  11       0.86302    -0.06046    -0.00000    -0.00000     0.60710    -0.00000
  12       0.00000     0.00000    -0.02894     0.00068     0.00000    -0.89555
  13      -0.00000     0.00000    -0.00079    -0.02469    -0.00000    -0.02401
  14      -0.43121    -2.07672    -0.00000    -0.00000    -0.59182     0.00000
  15       0.00876    -0.35419    -0.00000    -0.00000    -0.48884     0.00000
  16       0.00000    -0.00000     0.13957    -0.00375     0.00000     0.30011
  17       0.00000    -0.00000     0.00380     0.13750     0.00000     0.00805
  18      -0.01991    -0.08031     0.00000    -0.00000    -0.17556     0.00000
  19       0.00000     0.00000     0.05578    -0.00151     0.00000    -0.03288
  20      -0.00000    -0.00000     0.00152     0.05534    -0.00000    -0.00088
  21      -0.04073    -0.07705    -0.00000    -0.00000     0.07095     0.00000
  22       0.00016     0.00073     0.00000     0.00000     0.00028    -0.00000
  23      -0.04375    -0.09077    -0.00000    -0.00000     0.06567     0.00000
  24      -0.13667    -2.34017    -0.00000    -0.00000     0.79468     0.00000
  25       0.00000     0.00000    -0.27417     0.00761    -0.00000     0.01209
  26       0.00000     0.00000    -0.00748    -0.27898     0.00000     0.00032
  27      -1.35692    -1.91538     0.00000     0.00000    -0.11206     0.00000
  28       0.00107     0.00017     0.00000     0.00000    -0.00018     0.00000
  29      -1.37675    -1.91856     0.00000     0.00000    -0.10872     0.00000
  30      -1.30436     0.79444     0.00000     0.00000    -0.10128    -0.00000
  31       0.44983    -0.76112     0.00000    -0.00000    -0.85700     0.00000
  32      -1.30709     1.02670     0.00000     0.00000     1.32524    -0.00000
  33       0.50806     0.27184    -0.00000    -0.00000    -0.13161    -0.00000
  34      -0.05227    -0.01800    -0.00000     0.00000     1.22362     0.00000
  35       0.00000    -0.00000     1.23117    -0.03360     0.00000    -0.20645
  36       0.00000    -0.00000     0.03358     1.23199    -0.00000    -0.00554
  37       0.41962    -0.16079     0.00000    -0.00000    -0.64815    -0.00000
  38      -0.00000     0.00000    -0.68591     0.01866    -0.00000     0.14967
  39      -0.00000    -0.00000    -0.01870    -0.68436    -0.00000     0.00401

           31          32          33          34          35          36  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.00000     0.00377     0.00200     0.00001     0.00000    -0.00000
   2       0.00000     0.00687     0.00616     0.00002    -0.00000    -0.00000
   3      -0.00000    -1.20001    -0.00075    -0.00000     0.00000     0.00000
   4       0.03373    -0.00000     0.00000    -0.00000    -0.02111     0.00056
   5      -1.25817     0.00000    -0.00000    -0.00000    -0.00056    -0.02079
   6       0.00000     0.23488    -0.03058    -0.00010    -0.00000    -0.00000
   7       0.00000     1.92646     0.00235     0.00001    -0.00000    -0.00000
   8      -0.04074     0.00000    -0.00000     0.00000     0.03096    -0.00082
   9       1.51923    -0.00000     0.00000     0.00000     0.00083     0.03065
  10      -0.00000     0.58879     0.09359     0.00031    -0.00000     0.00000
  11      -0.00000     0.46751     0.07286     0.00024    -0.00000    -0.00000
  12       0.02383    -0.00000    -0.00000     0.00000    -0.15795     0.00420
  13      -0.88861     0.00000    -0.00000    -0.00000    -0.00423    -0.15695
  14       0.00000     0.02077    -0.00958    -0.00003    -0.00000    -0.00000
  15       0.00000     0.02762    -0.01160    -0.00004    -0.00000    -0.00000
  16      -0.00799     0.00000     0.00000    -0.00000    -0.00540     0.00014
  17       0.29806     0.00000     0.00000     0.00000    -0.00014    -0.00528
  18      -0.00000    -0.11352    -0.04930    -0.00016    -0.00000    -0.00000
  19       0.00086     0.00000     0.00000    -0.00000     1.98023    -0.05299
  20      -0.03208     0.00000     0.00000     0.00000     0.05299     1.98032
  21       0.00000     0.04007     1.00250    -0.04883    -0.00000     0.00000
  22      -0.00000     0.00009     0.09774     1.94584     0.00000    -0.00000
  23       0.00000     0.03839    -0.94121     0.04903     0.00000     0.00000
  24       0.00000     1.29473     0.05432     0.00017    -0.00000    -0.00000
  25      -0.00032    -0.00000    -0.00000     0.00000    -1.14134     0.03042
  26       0.01201    -0.00000    -0.00000    -0.00000    -0.03054    -1.13669
  27       0.00000    -0.03626    -0.46766     0.02270     0.00000    -0.00000
  28      -0.00000    -0.00004    -0.04546    -0.90504    -0.00000     0.00000
  29       0.00000    -0.03548     0.43640    -0.02281    -0.00000    -0.00000
  30      -0.00000    -0.48374    -0.00336    -0.00001     0.00000     0.00000
  31       0.00000    -1.81523    -0.10174    -0.00033     0.00000     0.00000
  32      -0.00000     0.26782    -0.00150    -0.00000     0.00000     0.00000
  33      -0.00000    -0.09884     0.00435     0.00001    -0.00000     0.00000
  34      -0.00000     0.94408    -0.01561    -0.00005    -0.00000    -0.00000
  35       0.00538    -0.00000     0.00000    -0.00000    -0.01231     0.00032
  36      -0.20052     0.00000    -0.00000    -0.00000    -0.00033    -0.01181
  37      -0.00000     0.65675     0.05596     0.00018    -0.00000    -0.00000
  38      -0.00390     0.00000    -0.00000    -0.00000     0.26635    -0.00707
  39       0.14531    -0.00000     0.00000     0.00000     0.00713     0.26436

           37          38          39  
       ----------- ----------- -----------
   1       0.00382    -0.03877     2.68097
   2      -0.00794    -1.98243    -4.18420
   3      -0.02045    -0.00071     0.00527
   4       0.00000    -0.00000    -0.00000
   5       0.00000    -0.00000     0.00000
   6      -0.24773     8.10563     5.39627
   7       0.06429     0.00170    -0.01638
   8      -0.00000     0.00000     0.00000
   9      -0.00000     0.00000     0.00000
  10       2.52557     4.36210     4.02072
  11       1.46627     0.03246     0.02311
  12       0.00000    -0.00000    -0.00000
  13       0.00000    -0.00000     0.00000
  14      -0.38564    -1.08669    -1.08988
  15      -0.26438    -0.13819    -0.14299
  16      -0.00000     0.00000     0.00000
  17       0.00000    -0.00000    -0.00000
  18      -1.19529    -3.27111    -2.17904
  19      -0.00000    -0.00000    -0.00000
  20      -0.00000    -0.00000    -0.00000
  21       0.52962    -3.28668    -2.19045
  22      -0.00475     0.00013    -0.00000
  23       0.61835    -3.28920    -2.19043
  24       0.83037    -2.34490    -1.98752
  25       0.00000     0.00000     0.00000
  26       0.00000     0.00000     0.00000
  27      -0.60903    -2.37393    -1.99053
  28       0.00215    -0.00007    -0.00000
  29      -0.64921    -2.37266    -1.99046
  30      -0.05281     0.02765     0.05258
  31      -2.08068    -0.05860    -0.05681
  32       0.04693     0.18661     0.20395
  33       0.11900     0.23779     0.24073
  34      -0.25670     0.09601     0.06638
  35      -0.00000    -0.00000    -0.00000
  36       0.00000    -0.00000    -0.00000
  37       1.08045    -0.10447    -0.10489
  38      -0.00000    -0.00000    -0.00000
  39      -0.00000    -0.00000    -0.00000

 global array: beta evecs[1:39,1:39],  handle: -990 

            1           2           3           4           5           6  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.54692    -0.12010     0.04114    -0.00000     0.00000     0.03189
   2       0.46605    -0.18627     0.06470    -0.00000     0.00000     0.05079
   3       0.00108     0.05598     0.25864    -0.00000     0.00000    -0.06910
   4      -0.00000    -0.00000    -0.00000    -0.00813     0.30170     0.00000
   5      -0.00000     0.00000     0.00000     0.30422     0.00806     0.00000
   6       0.03246     0.55349    -0.19525     0.00000    -0.00000    -0.20284
   7      -0.00064     0.08600     0.35849    -0.00000     0.00000    -0.10709
   8       0.00000    -0.00000    -0.00000    -0.01146     0.43135     0.00000
   9       0.00000     0.00000     0.00000     0.42857     0.01151     0.00000
  10       0.03387     0.36702    -0.26199    -0.00000    -0.00000    -0.15692
  11      -0.00010     0.03764     0.26220    -0.00000     0.00000    -0.06031
  12      -0.00000    -0.00000    -0.00000    -0.01085     0.40763     0.00000
  13       0.00000    -0.00000     0.00000     0.40653     0.01089     0.00000
  14      -0.00990     0.01221    -0.08442     0.00000    -0.00000    -0.35567
  15      -0.00130    -0.00482     0.03580     0.00000    -0.00000    -0.20699
  16       0.00000     0.00000    -0.00000    -0.00302     0.10807    -0.00000
  17      -0.00000     0.00000    -0.00000     0.11328     0.00290    -0.00000
  18      -0.00874     0.01263     0.00544     0.00000     0.00000    -0.00323
  19      -0.00000    -0.00000    -0.00000    -0.00017     0.00614     0.00000
  20      -0.00000     0.00000    -0.00000     0.00635     0.00016    -0.00000
  21      -0.00939     0.00315    -0.00591     0.00000    -0.00000    -0.00161
  22      -0.00001    -0.00007     0.00002     0.00000     0.00000     0.00003
  23      -0.00912     0.00441    -0.00624    -0.00000    -0.00000    -0.00221
  24      -0.01605     0.03070     0.00563     0.00000     0.00000    -0.01227
  25       0.00000     0.00000    -0.00000    -0.00078     0.02795     0.00000
  26       0.00000     0.00000    -0.00000     0.02941     0.00075     0.00000
  27      -0.01553     0.01304    -0.01138     0.00000    -0.00000    -0.02176
  28       0.00000    -0.00003     0.00000    -0.00000    -0.00000    -0.00006
  29      -0.01561     0.01369    -0.01147     0.00000    -0.00000    -0.02063
  30       0.00066     0.11139     0.15943    -0.00000     0.00000     0.03502
  31       0.00008     0.08575     0.23026     0.00000     0.00000     0.11588
  32       0.00189     0.00987     0.07965    -0.00000     0.00000     0.25912
  33       0.00224     0.00364     0.00434    -0.00000     0.00000     1.10807
  34       0.00031    -0.01518    -0.01353     0.00000    -0.00000     0.01027
  35       0.00000    -0.00000    -0.00000    -0.00032     0.01231     0.00000
  36      -0.00000    -0.00000     0.00000     0.01198     0.00033     0.00000
  37      -0.00120    -0.01226    -0.02510    -0.00000    -0.00000     0.05775
  38      -0.00000    -0.00000    -0.00000    -0.00069     0.02756    -0.00000
  39       0.00000     0.00000    -0.00000     0.02567     0.00073     0.00000

            7           8           9          10          11          12  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.01186    -0.00000     0.03441     0.00000     0.02276    -0.01910
   2       0.02532    -0.00000     0.06241     0.00000     0.04705    -0.02976
   3       0.15421     0.00000    -0.08855    -0.00000    -0.02214     0.14463
   4      -0.00000     0.00377     0.00000    -0.14610    -0.00000    -0.00000
   5      -0.00000    -0.14888    -0.00000    -0.00370     0.00000     0.00000
   6       0.03669     0.00000    -0.03684    -0.00000     0.12109     0.17618
   7       0.19958     0.00000    -0.13591    -0.00000    -0.02989     0.23104
   8      -0.00000     0.00423     0.00000    -0.16314    -0.00000     0.00000
   9      -0.00000    -0.16731    -0.00000    -0.00413    -0.00000     0.00000
  10      -0.45187     0.00000    -1.26542    -0.00000    -1.69930    -0.19479
  11       0.60232     0.00000    -0.24103    -0.00000    -0.23129     0.36908
  12      -0.00000     0.01208     0.00000    -0.48351    -0.00000     0.00000
  13      -0.00000    -0.47713    -0.00000    -0.01225     0.00000    -0.00000
  14       1.26396     0.00000    -0.41102    -0.00000     5.49598    -2.50425
  15      -0.72142     0.00000    -1.19704    -0.00000     2.61442    -1.53503
  16       0.00000    -0.03080    -0.00000     1.21971     0.00000     0.00000
  17       0.00000     1.21653     0.00000     0.03088    -0.00000     0.00000
  18       0.00201    -0.00000     0.00760     0.00000     0.00420    -0.01112
  19      -0.00000     0.00006     0.00000    -0.00191     0.00000    -0.00000
  20      -0.00000    -0.00231    -0.00000    -0.00005     0.00000     0.00000
  21       0.00580    -0.00000     0.00175    -0.00000     0.00908     0.00851
  22       0.00001     0.00000     0.00003     0.00000     0.00003    -0.00002
  23       0.00561    -0.00000     0.00116    -0.00000     0.00850     0.00882
  24       0.10546    -0.00000     0.12184     0.00000     0.10595     0.00564
  25      -0.00000     0.00032     0.00000    -0.01344     0.00000    -0.00000
  26      -0.00000    -0.01264    -0.00000    -0.00034     0.00000    -0.00000
  27       0.06352    -0.00000     0.09132     0.00000     0.18371     0.06593
  28      -0.00006     0.00000    -0.00000     0.00000    -0.00014    -0.00011
  29       0.06475    -0.00000     0.09142     0.00000     0.18645     0.06814
  30      -0.03543    -0.00000     0.12183     0.00000    -0.04408    -0.19172
  31      -0.27447    -0.00000     0.27655     0.00000     0.19895    -1.82023
  32      -0.81968    -0.00000     3.00659     0.00000    -3.91011     5.10543
  33       0.09972     0.00000    -1.53968    -0.00000    -1.19948    -0.82955
  34      -0.01213    -0.00000     0.02490     0.00000     0.00144     0.02351
  35       0.00000    -0.00006    -0.00000     0.00228     0.00000     0.00000
  36       0.00000     0.00240     0.00000     0.00006     0.00000     0.00000
  37       0.09482     0.00000    -0.04246    -0.00000    -0.06598    -0.26935
  38       0.00000    -0.00035    -0.00000     0.01753    -0.00000    -0.00000
  39       0.00000     0.01357     0.00000     0.00044    -0.00000     0.00000

           13          14          15          16          17          18  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.00000     0.00000    -0.02925     0.07172     0.00000     0.00000
   2       0.00000     0.00000    -0.02674     0.07144     0.00000     0.00000
   3       0.00000     0.00000    -0.18946    -0.01474    -0.00000     0.00000
   4       0.00151    -0.06019    -0.00000     0.00000     0.00682    -0.26818
   5      -0.06073    -0.00149     0.00000     0.00000    -0.26828    -0.00682
   6      -0.00000    -0.00000     0.49917    -2.43036    -0.00000    -0.00000
   7       0.00000     0.00000    -0.42707    -0.05789    -0.00000     0.00000
   8       0.00265    -0.10665    -0.00000     0.00000     0.02083    -0.82230
   9      -0.10628    -0.00265     0.00000     0.00000    -0.81987    -0.02091
  10       0.00000     0.00000     1.28418     7.85227     0.00000     0.00000
  11       0.00000    -0.00000     3.22353     1.48846     0.00000     0.00000
  12       0.00953    -0.38300     0.00000    -0.00000    -0.04387     1.72196
  13      -0.38371    -0.00953    -0.00000    -0.00000     1.72536     0.04377
  14      -0.00000    -0.00000    -0.37927    -3.92566    -0.00000    -0.00000
  15      -0.00000     0.00000    -1.27335    -1.09183    -0.00000    -0.00000
  16       0.00492    -0.19954    -0.00000     0.00000     0.02035    -0.79609
  17      -0.19752    -0.00495    -0.00000     0.00000    -0.80058    -0.02024
  18      -0.00000    -0.00000    -0.01899    -0.06888    -0.00000    -0.00000
  19      -0.00079     0.03161     0.00000    -0.00000     0.00035    -0.01333
  20       0.03158     0.00079     0.00000    -0.00000    -0.01387    -0.00034
  21      -0.00000    -0.00000     0.03760    -0.03400    -0.00000    -0.00000
  22      -0.00000    -0.00000    -0.00002     0.00007     0.00000     0.00000
  23      -0.00000    -0.00000     0.03792    -0.03543    -0.00000    -0.00000
  24      -0.00000    -0.00000     0.49353    -1.08018    -0.00000    -0.00000
  25      -0.00281     0.11831    -0.00000     0.00000     0.00148    -0.06384
  26       0.11339     0.00295    -0.00000     0.00000    -0.05832    -0.00162
  27      -0.00000    -0.00000     0.18792    -1.15043    -0.00000    -0.00000
  28       0.00000     0.00000    -0.00009    -0.00052    -0.00000    -0.00000
  29      -0.00000    -0.00000     0.18981    -1.13969    -0.00000    -0.00000
  30       0.00000     0.00000    -0.02465     0.00251    -0.00000     0.00000
  31      -0.00000     0.00000    -2.79739    -1.78886    -0.00000    -0.00000
  32       0.00000     0.00000     0.56943     1.14745     0.00000     0.00000
  33       0.00000     0.00000     0.12366     0.93351     0.00000     0.00000
  34      -0.00000    -0.00000     0.02392    -0.01261     0.00000    -0.00000
  35       0.00129    -0.05033     0.00000     0.00000    -0.00007     0.00274
  36      -0.05177    -0.00125    -0.00000    -0.00000     0.00273     0.00007
  37       0.00000    -0.00000     1.52405     0.64050    -0.00000    -0.00000
  38      -0.02932     1.17623     0.00000    -0.00000     0.00495    -0.19115
  39       1.17913     0.02924     0.00000    -0.00000    -0.19435    -0.00485

           19          20          21          22          23          24  
       ----------- ----------- ----------- ----------- ----------- -----------
   1      -0.01575    -0.00000     0.00046     0.00000     0.00000    -0.01468
   2      -0.02177    -0.00000     0.00056     0.00000     0.00000    -0.03277
   3       0.18941    -0.00001     0.00112    -0.00000    -0.00000    -0.02738
   4       0.00000    -0.00000     0.00000     0.00027    -0.02635     0.00000
   5      -0.00000    -0.00000     0.00000    -0.02610    -0.00028     0.00000
   6       0.31251     0.00007    -0.00927     0.00000     0.00000     0.38687
   7       0.71254    -0.00002     0.00296    -0.00000    -0.00000    -0.40921
   8       0.00000    -0.00000     0.00000     0.00047    -0.04972    -0.00000
   9      -0.00000    -0.00000     0.00000    -0.04794    -0.00054    -0.00000
  10       2.19354    -0.00036     0.04301    -0.00000    -0.00000    -5.64888
  11       0.69809    -0.00010     0.01389    -0.00000     0.00000    -3.86945
  12       0.00000     0.00000    -0.00000    -0.00512     0.50923     0.00000
  13       0.00000     0.00000    -0.00000     0.50374     0.00535    -0.00000
  14       1.08474     0.00008    -0.00817     0.00000    -0.00000     1.56587
  15       0.66965     0.00002    -0.00184     0.00000    -0.00000     1.08025
  16       0.00000    -0.00000     0.00000    -0.00024     0.02117    -0.00000
  17      -0.00000    -0.00000     0.00000     0.02191     0.00021     0.00000
  18      -0.00642     0.00000    -0.00040     0.00000     0.00000    -0.01679
  19      -0.00000    -0.00000    -0.00000    -0.00023     0.02197    -0.00000
  20      -0.00000     0.00000    -0.00000     0.02220     0.00022    -0.00000
  21       0.01380    -0.00024     0.00387     0.00000     0.00000     0.00616
  22      -0.00003     0.00869     0.00046    -0.00000    -0.00000    -0.00006
  23       0.01428     0.00024    -0.00442     0.00000     0.00000     0.00722
  24       0.03009     0.00004    -0.00322     0.00000     0.00000    -1.55650
  25       0.00000     0.00000     0.00000    -0.02091     2.02155     0.00000
  26       0.00000     0.00000     0.00000     2.02187     0.02090    -0.00000
  27       0.14676    -0.04725     0.86113     0.00000     0.00000     0.70870
  28      -0.00044     1.72546     0.09458    -0.00000    -0.00000    -0.00003
  29       0.15580     0.04732    -0.86445     0.00000     0.00000     0.70928
  30      -0.07627     0.00001    -0.00193    -0.00000     0.00000    -0.76010
  31      -1.43872     0.00013    -0.01795     0.00000     0.00000     6.94537
  32      -2.33245     0.00003    -0.00684    -0.00000     0.00000    -1.83796
  33       0.24008    -0.00003     0.00427    -0.00000    -0.00000     0.01389
  34      -0.09478     0.00000    -0.00058    -0.00000    -0.00000    -0.04270
  35       0.00000    -0.00000    -0.00000    -0.00060     0.05805    -0.00000
  36       0.00000     0.00000    -0.00000     0.05811     0.00060    -0.00000
  37       2.31079    -0.00010     0.01571    -0.00000    -0.00000    -2.79147
  38      -0.00000    -0.00000    -0.00000     0.00901    -0.87951     0.00000
  39      -0.00000    -0.00000    -0.00000    -0.87616    -0.00915     0.00000

           25          26          27          28          29          30  
       ----------- ----------- ----------- ----------- ----------- -----------
   1      -0.05083    -0.12573     0.00000    -0.00000    -0.01389     0.00000
   2      -0.13761    -0.35535     0.00000     0.00000    -0.02584     0.00000
   3       0.14039    -0.11954     0.00000     0.00000     0.54047    -0.00000
   4      -0.00000    -0.00000     0.00315    -0.15652     0.00000     0.03289
   5      -0.00000    -0.00000    -0.15836    -0.00309    -0.00000    -1.25992
   6      -0.53325    -0.54013     0.00000     0.00000     0.17779     0.00000
   7      -0.13978     0.04339     0.00000    -0.00000    -0.27819     0.00000
   8       0.00000     0.00000    -0.00335     0.16534    -0.00000    -0.03961
   9       0.00000     0.00000     0.16793     0.00326     0.00000     1.51725
  10       3.76205     5.90748    -0.00000    -0.00000    -0.41559    -0.00000
  11       0.96689    -0.05134    -0.00000    -0.00000     0.60618    -0.00000
  12      -0.00000    -0.00000     0.00043    -0.01941     0.00000     0.02309
  13      -0.00000     0.00000    -0.02091    -0.00037    -0.00000    -0.88467
  14      -0.39979    -2.06407    -0.00000     0.00000    -0.59228     0.00000
  15      -0.00844    -0.34523    -0.00000     0.00000    -0.48689     0.00000
  16      -0.00000     0.00000    -0.00270     0.13598    -0.00000    -0.00775
  17       0.00000     0.00000     0.13619     0.00269    -0.00000     0.29694
  18      -0.01608    -0.07576    -0.00000    -0.00000    -0.17317    -0.00000
  19       0.00000    -0.00000    -0.00109     0.05493     0.00000     0.00082
  20       0.00000    -0.00000     0.05509     0.00109    -0.00000    -0.03123
  21      -0.04084    -0.09021     0.00000     0.00000     0.06576    -0.00000
  22      -0.00004    -0.00016     0.00000     0.00000    -0.00007     0.00000
  23      -0.04014    -0.08725     0.00000     0.00000     0.06713    -0.00000
  24      -0.01180    -2.34583     0.00000    -0.00000     0.79768     0.00000
  25       0.00000     0.00000     0.00557    -0.28071     0.00000    -0.00030
  26       0.00000     0.00000    -0.28103    -0.00556     0.00000     0.01144
  27      -1.32255    -1.94581     0.00000     0.00000    -0.11439     0.00000
  28       0.00005     0.00021     0.00000     0.00000     0.00004    -0.00000
  29      -1.32330    -1.94975     0.00000     0.00000    -0.11511     0.00000
  30      -1.30486     0.74924     0.00000    -0.00000    -0.10910     0.00000
  31       0.28496    -0.71596    -0.00000     0.00000    -0.86197     0.00000
  32      -1.28450     0.97064     0.00000    -0.00000     1.32292     0.00000
  33       0.49525     0.28413    -0.00000    -0.00000    -0.13128    -0.00000
  34      -0.05458    -0.02037     0.00000     0.00000     1.23032    -0.00000
  35       0.00000     0.00000    -0.02444     1.23331    -0.00000     0.00511
  36       0.00000     0.00000     1.23295     0.02445    -0.00000    -0.19569
  37       0.49717    -0.15563    -0.00000    -0.00000    -0.64452    -0.00000
  38      -0.00000    -0.00000     0.01357    -0.68657     0.00000    -0.00372
  39      -0.00000    -0.00000    -0.68500    -0.01362     0.00000     0.14233

           31          32          33          34          35          36  
       ----------- ----------- ----------- ----------- ----------- -----------
   1       0.00000     0.00379     0.00000    -0.00041     0.00000     0.00000
   2       0.00000     0.00692     0.00000    -0.00012    -0.00000     0.00000
   3       0.00000    -1.20406    -0.00000     0.00047     0.00000     0.00000
   4      -1.26113     0.00000    -0.00000    -0.00000     0.00053    -0.01995
   5      -0.03292     0.00000     0.00000     0.00000    -0.02033    -0.00052
   6       0.00000     0.23421    -0.00001     0.00254    -0.00000    -0.00000
   7       0.00000     1.92681     0.00000    -0.00080    -0.00000    -0.00000
   8       1.51580    -0.00000     0.00000     0.00000    -0.00080     0.03040
   9       0.03956    -0.00000     0.00000    -0.00000     0.03041     0.00080
  10      -0.00000     0.58473     0.00003    -0.02757     0.00000     0.00000
  11      -0.00000     0.46176     0.00002    -0.01869    -0.00000     0.00000
  12      -0.88448     0.00000    -0.00000    -0.00000     0.00410    -0.15655
  13      -0.02308     0.00000    -0.00000     0.00000    -0.15637    -0.00410
  14       0.00000     0.02327    -0.00000     0.00321    -0.00000    -0.00000
  15       0.00000     0.02946    -0.00000     0.00306    -0.00000    -0.00000
  16       0.29671    -0.00000    -0.00000    -0.00000     0.00014    -0.00519
  17       0.00774    -0.00000     0.00000    -0.00000    -0.00521    -0.00014
  18      -0.00000    -0.11050    -0.00001     0.01455    -0.00000    -0.00000
  19      -0.03074     0.00000     0.00000     0.00000    -0.05191     1.98044
  20      -0.00080     0.00000     0.00000     0.00000     1.98042     0.05191
  21       0.00000     0.03767    -0.05220     0.96681    -0.00000    -0.00000
  22      -0.00000    -0.00001     1.94554     0.10439    -0.00000    -0.00000
  23       0.00000     0.03781     0.05221    -0.97860    -0.00000     0.00000
  24       0.00000     1.28761     0.00001    -0.01188    -0.00000    -0.00000
  25       0.01089    -0.00000    -0.00000    -0.00000     0.02971    -1.13335
  26       0.00028    -0.00000    -0.00000    -0.00000    -1.13347    -0.02970
  27       0.00000    -0.03431     0.02411    -0.44341    -0.00000     0.00000
  28      -0.00000     0.00001    -0.89868    -0.04820     0.00000     0.00000
  29       0.00000    -0.03447    -0.02412     0.45485    -0.00000    -0.00000
  30      -0.00000    -0.48283     0.00000     0.00072    -0.00000     0.00000
  31       0.00000    -1.80409    -0.00002     0.02635     0.00000    -0.00000
  32      -0.00000     0.26259     0.00000     0.00009     0.00000     0.00000
  33      -0.00000    -0.09832     0.00000    -0.00121    -0.00000     0.00000
  34       0.00000     0.93625    -0.00000     0.00374     0.00000    -0.00000
  35      -0.19379    -0.00000    -0.00000    -0.00000     0.00030    -0.01131
  36      -0.00506    -0.00000    -0.00000     0.00000    -0.01146    -0.00030
  37      -0.00000     0.65591     0.00001    -0.01420    -0.00000     0.00000
  38       0.14164     0.00000     0.00000     0.00000    -0.00690     0.26310
  39       0.00370     0.00000     0.00000     0.00000     0.26313     0.00690

           37          38          39  
       ----------- ----------- -----------
   1       0.00285    -0.03848     2.68087
   2      -0.01139    -1.98197    -4.18432
   3      -0.02149    -0.00068     0.00527
   4       0.00000     0.00000    -0.00000
   5       0.00000     0.00000     0.00000
   6      -0.23785     8.10532     5.39657
   7       0.06593     0.00159    -0.01638
   8      -0.00000     0.00000     0.00000
   9       0.00000    -0.00000     0.00000
  10       2.53561     4.35886     4.02026
  11       1.46146     0.03132     0.02301
  12       0.00000     0.00000    -0.00000
  13      -0.00000     0.00000     0.00000
  14      -0.39052    -1.08602    -1.08972
  15      -0.26464    -0.13793    -0.14294
  16      -0.00000     0.00000     0.00000
  17      -0.00000    -0.00000     0.00000
  18      -1.19945    -3.27024    -2.17908
  19      -0.00000     0.00000     0.00000
  20       0.00000    -0.00000    -0.00000
  21       0.58382    -3.28807    -2.19045
  22       0.00120     0.00002     0.00000
  23       0.56121    -3.28853    -2.19049
  24       0.82152    -2.34496    -1.98749
  25       0.00000     0.00000     0.00000
  26      -0.00000     0.00000     0.00000
  27      -0.64146    -2.37245    -1.99043
  28      -0.00054    -0.00002    -0.00000
  29      -0.63132    -2.37211    -1.99039
  30      -0.05265     0.02766     0.05257
  31      -2.07558    -0.05692    -0.05667
  32       0.05031     0.18648     0.20391
  33       0.11936     0.23763     0.24069
  34      -0.25220     0.09609     0.06639
  35       0.00000     0.00000     0.00000
  36      -0.00000    -0.00000     0.00000
  37       1.07465    -0.10528    -0.10496
  38      -0.00000    -0.00000    -0.00000
  39       0.00000     0.00000    -0.00000

   alpha - beta orbital overlaps 
   ----------------------------- 


   alpha      1      2      3      4      5      6      7      8      9     10
    beta      1      2      3      5      4      6      7      8     10      9
 overlap   1.000  0.999  0.999  0.998  1.000  0.999  0.996  0.988  0.986  0.995


   alpha     11     12     13     14     15     16     17     18     19     20
    beta     11     12     14     13     15     16     18     17     19     20
 overlap   0.999  1.000  1.000  1.000  1.000  1.000  0.999  1.000  0.998  1.000


   alpha     21     22     23     24     25     26     27     28     29     30
    beta     21     23     22     24     25     26     28     27     29     31
 overlap   0.997  1.000  1.000  0.999  0.999  0.999  1.000  1.000  1.000  1.000


   alpha     31     32     33     34     35     36     37     38     39
    beta     30     32     34     33     36     35     37     38     39
 overlap   1.000  1.000  0.998  1.000  1.000  1.000  0.998  1.000  1.000

     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7522 (Exact =     0.7500)


 center of mass
 --------------
 x =  -0.09656277 y =   0.00000000 z =   0.00000000

 moments of inertia (a.u.)
 ------------------
           0.000000000000           0.000000000000           0.000000000000
           0.000000000000           3.289961681684           0.000000000000
           0.000000000000           0.000000000000           3.289961681684

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0     -0.000000     -5.000000     -4.000000      9.000000

     1   1 0 0      0.861335      0.527850      0.333485      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     -3.419373     -3.399006     -3.104906      3.084538
     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     -4.233073     -2.722060     -1.511013      0.000000
     2   0 1 1      0.028617      0.001853      0.026764      0.000000
     2   0 0 2     -5.305815     -2.792657     -2.513158      0.000000


 Task  times  cpu:        4.8s     wall:        5.0s


                                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-lda-135859.movecs
  Output is written to : homo-alpha.cube
  Type of picture      : ORBITAL VIEW
  Format used          : Gaussian9x Cube
  Spin                 : ALPHA   
  The orbital   5 is plotted
  max element   0.58122363177201097     

 Task  times  cpu:        1.8s     wall:        1.9s


                                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-lda-135859.movecs
  Output is written to : lumo-alpha.cube
  Type of picture      : ORBITAL VIEW
  Format used          : Gaussian9x Cube
  Spin                 : ALPHA   
  The orbital   6 is plotted
  max element   0.17362127082471038     

 Task  times  cpu:        1.9s     wall:        1.9s


                                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-lda-135859.movecs
  Output is written to : homo-beta.cube
  Type of picture      : ORBITAL VIEW
  Format used          : Gaussian9x Cube
  Spin                 : BETA    
  The orbital   4 is plotted
  max element   0.56918177537525916     

 Task  times  cpu:        1.8s     wall:        1.9s


                                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-lda-135859.movecs
  Output is written to : lumo-beta.cube
  Type of picture      : ORBITAL VIEW
  Format used          : Gaussian9x Cube
  Spin                 : BETA    
  The orbital   5 is plotted
  max element   0.56825411622427113     

 Task  times  cpu:        1.8s     wall:        1.9s


                                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:  595      595     2549     1294      507        0        0      721     
number of processes/call 1.82e+15 6.71e+15 6.36e+13 0.00e+00 0.00e+00
bytes total:             1.38e+07 4.55e+06 5.00e+06 0.00e+00 0.00e+00 5.77e+03
bytes remote:            5.26e+06 9.86e+05 2.60e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 423864 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	        51
	current total bytes		         0	         0
	maximum total bytes		     80120	  29274744
	maximum total K-bytes		        81	     29275
	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:       12.2s     wall:       12.7s


# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME