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/SNWC/tntjob_57450/dft-F1-58155-2016-7-29-22:53:22.nw



============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_57450


title "swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993  "
#vtag= osmiles:[F]:osmiles

echo

start dft-b3lyp-F1-57450

memory 1900 mb

charge 0



geometry units angstroms print xyz noautosym
F   0.000000 0.000000 0.000000
end


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

dft
direct
noio
grid nodisk
  mult 2
  xc b3lyp

  iterations 5001
end

driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
   do_gasphase .true.
   rsolv  0.0
   ifscrn 2
   minbem 3
   maxbem 3
   radius 1.280000
end
task dft energy ignore


### Generating HOMO and LUMO Gaussian cube files ###
dplot
   TITLE HOMO_Alpha_Orbital
   vectors dft-b3lyp-F1-57450.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-b3lyp-F1-57450.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-b3lyp-F1-57450.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-b3lyp-F1-57450.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

================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.6
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2015
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = we19993
    program         = /home/bylaska/bin/nwchem
    date            = Fri Jul 29 15:53:26 2016

    compiled        = Mon_Oct_26_11:54:09_2015
    source          = /home/bylaska/nwchem-releases/nwchem
    nwchem branch   = Development
    nwchem revision = 27794
    ga revision     = 10592
    input           = /home/bylaska/SNWC/tntjob_57450/dft-F1-58155-2016-7-29-22:53:22.nw
    prefix          = dft-b3lyp-F1-57450.
    data base       = /home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.db
    status          = startup
    nproc           =        1
    time left       =     -1s



           Memory information
           ------------------

    heap     =   62259196 doubles =    475.0 Mbytes
    stack    =   62259201 doubles =    475.0 Mbytes
    global   =  124518400 doubles =    950.0 Mbytes (distinct from heap & stack)
    total    =  249036797 doubles =   1900.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------

  0 permanent = /home/bylaska/SNWC/tntjob_57450
  0 scratch   = .




                                NWChem Input Module
                                -------------------


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
   ----------------------------------------------------------------------------

 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 F                    9.0000     0.00000000     0.00000000     0.00000000

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

      F                 18.998400


 Effective nuclear repulsion energy (a.u.)       0.0000000000

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


            XYZ format geometry
            -------------------
     1
 geometry
 F                     0.00000000     0.00000000     0.00000000

                      Basis "ao basis" -> "" (cartesian)
                      -----
  F (Fluorine)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.14271000E+04  0.001801
  1 S  1.72235000E+03  0.013742
  1 S  3.95746000E+02  0.068133
  1 S  1.15139000E+02  0.233325
  1 S  3.36026000E+01  0.589086
  1 S  4.91901000E+00  0.299505

  2 S  5.54441000E+01  0.114536
  2 S  1.26323000E+01  0.920512
  2 S  3.71756000E+00 -0.003378

  3 P  5.54441000E+01  0.035461
  3 P  1.26323000E+01  0.237451
  3 P  3.71756000E+00  0.820458

  4 S  1.16545000E+00  1.000000

  5 P  1.16545000E+00  1.000000

  6 S  3.21892000E-01  1.000000

  7 P  3.21892000E-01  1.000000

  8 S  1.07600000E-01  1.000000

  9 P  1.07600000E-01  1.000000

 10 D  3.50000000E+00  1.000000

 11 D  8.75000000E-01  1.000000



 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 F                      6-311++G(2d,2p)             11       29   5s4p2d



  Deleted DRIVER restart files 



                           NWChem Geometry Optimization
                           ----------------------------




   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993


 maximum gradient threshold         (gmax) =   0.000450
 rms gradient threshold             (grms) =   0.000300
 maximum cartesian step threshold   (xmax) =   0.001800
 rms cartesian step threshold       (xrms) =   0.001200
 fixed trust radius                (trust) =   0.300000
 maximum step size to saddle      (sadstp) =   0.100000
 energy precision                  (eprec) =   5.0D-06
 maximum number of steps          (nptopt) =   50
 initial hessian option           (inhess) =    0
 line search option               (linopt) =    1
 hessian update option            (modupd) =    1
 saddle point option              (modsad) =    0
 initial eigen-mode to follow     (moddir) =    0
 initial variable to follow       (vardir) =    0
 follow first negative mode     (firstneg) =    T
 apply conjugacy                    (opcg) =    F
 source of zmatrix                         =           


          -------------------
          Energy Minimization
          -------------------


 Using diagonal initial Hessian 

          --------
          Step   0
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 F                    9.0000     0.00000000     0.00000000     0.00000000

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

      F                 18.998400


 Effective nuclear repulsion energy (a.u.)       0.0000000000

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


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 F                      6-311++G(2d,2p)             11       29   5s4p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :     1
          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:    29
                     number of shells:    11
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          F                   0.50       49           5.0       434
          Grid pruning is: on 
          Number of quadrature shells:    49
          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:         -99.40787333

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

 Total energy =     -99.049721
 1-e energy   =    -139.224119
 2-e energy   =      40.174398
 HOMO         =      -0.593114
 LUMO         =       0.215005

   Time after variat. SCF:      0.1
   Time prior to 1st pass:      0.1

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62257628
          Stack Space remaining (MW):       62.26            62258844

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1    -99.7486941117 -9.97D+01  3.06D-03  1.21D-01     0.2
                                                     1.96D-03  8.15D-02
 d= 0,ls=0.0,diis     2    -99.7563653403 -7.67D-03  1.77D-03  2.33D-02     0.4
                                                     1.87D-03  2.23D-02
 d= 0,ls=0.0,diis     3    -99.7606690697 -4.30D-03  7.04D-04  5.95D-03     0.5
                                                     5.25D-04  3.66D-03
 d= 0,ls=0.0,diis     4    -99.7619608444 -1.29D-03  1.43D-05  5.21D-06     0.7
                                                     6.54D-05  2.13D-05
 d= 0,ls=0.0,diis     5    -99.7619657067 -4.86D-06  1.04D-05  5.19D-07     0.9
                                                     3.40D-06  1.46D-08
 d= 0,ls=0.0,diis     6    -99.7619658286 -1.22D-07  8.10D-07  9.43D-10     1.0
                                                     1.08D-06  1.55D-09


         Total DFT energy =      -99.761965828628
      One electron energy =     -139.127386935266
           Coulomb energy =       49.732365759030
    Exchange-Corr. energy =      -10.366944652392
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981734

     Total iterative time =      1.0s



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

 Vector    1  Occ=1.000000D+00  E=-2.479645D+01
              MO Center=  1.0D-19, -3.8D-18,  1.1D-18, r^2= 1.2D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.548313  1 F  s                  2      0.467466  1 F  s          

 Vector    2  Occ=1.000000D+00  E=-1.240126D+00
              MO Center=  7.6D-17,  1.1D-16, -2.1D-16, r^2= 3.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.638954  1 F  s                 10      0.408288  1 F  s          
     2     -0.204595  1 F  s          

 Vector    3  Occ=1.000000D+00  E=-5.712850D-01
              MO Center=  2.5D-17,  1.4D-16,  2.0D-16, r^2= 4.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.471898  1 F  pz                13      0.360224  1 F  pz         
     5      0.326191  1 F  pz         

 Vector    4  Occ=1.000000D+00  E=-4.832899D-01
              MO Center= -4.5D-18,  7.1D-17,  4.3D-17, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.462894  1 F  py                12      0.378446  1 F  py         
     4      0.324141  1 F  py         

 Vector    5  Occ=1.000000D+00  E=-4.832898D-01
              MO Center= -4.0D-17, -1.6D-16, -1.1D-16, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.453511  1 F  px                11      0.370775  1 F  px         
     3      0.317570  1 F  px         

 Vector    6  Occ=0.000000D+00  E= 1.009029D-01
              MO Center=  1.5D-15,  1.5D-15,  6.9D-17, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.722021  1 F  s                 10     -1.462729  1 F  s          

 Vector    7  Occ=0.000000D+00  E= 1.803952D-01
              MO Center= -1.1D-16,  4.4D-17, -4.5D-16, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.172780  1 F  pz                13     -0.395034  1 F  pz         
    15      0.300639  1 F  px         

 Vector    8  Occ=0.000000D+00  E= 1.900250D-01
              MO Center=  8.7D-17, -1.1D-15, -1.4D-16, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.216122  1 F  py                12     -0.443927  1 F  py         
    17      0.163548  1 F  pz         

 Vector    9  Occ=0.000000D+00  E= 1.900250D-01
              MO Center= -1.7D-15, -1.9D-16,  4.3D-16, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.188891  1 F  px                11     -0.433987  1 F  px         
    17     -0.289834  1 F  pz         

 Vector   10  Occ=0.000000D+00  E= 1.031119D+00
              MO Center=  5.6D-16,  1.8D-15, -9.5D-16, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      4.832395  1 F  s                  6     -1.839711  1 F  s          
    14     -1.615163  1 F  s                 24     -0.845001  1 F  dxx        
    27     -0.845304  1 F  dyy               29     -0.839613  1 F  dzz        

 Vector   11  Occ=0.000000D+00  E= 1.171126D+00
              MO Center=  4.3D-16, -4.5D-16,  9.5D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.595592  1 F  pz                17     -0.809349  1 F  pz         
     9     -0.742573  1 F  pz                11      0.409030  1 F  px         
     5     -0.253729  1 F  pz                15     -0.207477  1 F  px         
     7     -0.190359  1 F  px                12     -0.183244  1 F  py         

 Vector   12  Occ=0.000000D+00  E= 1.216194D+00
              MO Center= -6.2D-17, -1.9D-15,  2.0D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.615674  1 F  py                16     -0.806352  1 F  py         
     8     -0.770869  1 F  py                 4     -0.261536  1 F  py         
    13      0.239986  1 F  pz                11     -0.212347  1 F  px         

 Vector   13  Occ=0.000000D+00  E= 1.216194D+00
              MO Center= -1.2D-15,  2.9D-17,  2.1D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.582006  1 F  px                15     -0.789549  1 F  px         
     7     -0.754805  1 F  px                13     -0.375267  1 F  pz         
    12      0.263663  1 F  py                 3     -0.256086  1 F  px         
    17      0.187289  1 F  pz                 9      0.179047  1 F  pz         

 Vector   14  Occ=0.000000D+00  E= 1.888018D+00
              MO Center= -1.1D-16, -1.2D-16,  8.2D-17, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    29      0.904168  1 F  dzz               26      0.708688  1 F  dxz        
    27     -0.459865  1 F  dyy               24     -0.387260  1 F  dxx        
    28     -0.317488  1 F  dyz        

 Vector   15  Occ=0.000000D+00  E= 1.903683D+00
              MO Center= -2.4D-16,  8.5D-16, -5.1D-16, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.608066  1 F  dyz               25      0.437806  1 F  dxy        
    29      0.229704  1 F  dzz               27     -0.187705  1 F  dyy        


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

 Vector    1  Occ=1.000000D+00  E=-2.476475D+01
              MO Center=  1.8D-18, -3.5D-18, -2.3D-18, r^2= 1.2D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.548899  1 F  s                  2      0.467848  1 F  s          

 Vector    2  Occ=1.000000D+00  E=-1.148611D+00
              MO Center= -1.8D-17,  1.3D-16,  1.0D-16, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.620120  1 F  s                 10      0.425732  1 F  s          
     2     -0.201298  1 F  s          

 Vector    3  Occ=1.000000D+00  E=-4.514494D-01
              MO Center= -2.6D-17,  8.1D-17,  2.5D-17, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.444719  1 F  px                11      0.376783  1 F  px         
     3      0.312310  1 F  px         

 Vector    4  Occ=1.000000D+00  E=-4.514481D-01
              MO Center=  3.1D-17, -1.4D-16, -1.8D-17, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.453752  1 F  py                12      0.384438  1 F  py         
     4      0.318653  1 F  py         

 Vector    5  Occ=0.000000D+00  E=-2.803025D-01
              MO Center=  5.6D-17, -6.5D-19, -1.1D-16, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.421629  1 F  pz                13      0.394567  1 F  pz         
     5      0.291343  1 F  pz         

 Vector    6  Occ=0.000000D+00  E= 1.075826D-01
              MO Center= -1.8D-16,  3.7D-16,  9.5D-16, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.737811  1 F  s                 10     -1.511592  1 F  s          

 Vector    7  Occ=0.000000D+00  E= 1.928241D-01
              MO Center= -1.9D-16, -5.5D-16, -1.8D-17, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.167310  1 F  py                12     -0.438687  1 F  py         
    15      0.398691  1 F  px         

 Vector    8  Occ=0.000000D+00  E= 1.928243D-01
              MO Center=  4.5D-16, -1.5D-16, -1.4D-16, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.127308  1 F  px                11     -0.423651  1 F  px         
    16     -0.375981  1 F  py                17     -0.332252  1 F  pz         

 Vector    9  Occ=0.000000D+00  E= 2.044655D-01
              MO Center= -1.5D-16,  6.2D-17, -5.9D-16, r^2= 3.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.192148  1 F  pz                13     -0.492433  1 F  pz         
    15      0.305707  1 F  px                 9     -0.150430  1 F  pz         

 Vector   10  Occ=0.000000D+00  E= 1.052559D+00
              MO Center=  1.9D-15, -9.4D-17,  3.1D-15, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      4.846203  1 F  s                  6     -1.847518  1 F  s          
    14     -1.602821  1 F  s                 24     -0.857392  1 F  dxx        
    27     -0.857718  1 F  dyy               29     -0.851602  1 F  dzz        

 Vector   11  Occ=0.000000D+00  E= 1.229758D+00
              MO Center= -9.5D-16, -1.1D-16, -3.1D-17, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.555143  1 F  px                15     -0.772982  1 F  px         
     7     -0.751033  1 F  px                12      0.394267  1 F  py         
    13     -0.353236  1 F  pz                 3     -0.253683  1 F  px         
    16     -0.195970  1 F  py                 8     -0.190405  1 F  py         
    17      0.175574  1 F  pz                 9      0.170591  1 F  pz         

 Vector   12  Occ=0.000000D+00  E= 1.229759D+00
              MO Center= -1.1D-16,  1.7D-16,  1.1D-17, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.584362  1 F  py                16     -0.787504  1 F  py         
     8     -0.765145  1 F  py                11     -0.340492  1 F  px         
    13      0.269359  1 F  pz                 4     -0.258449  1 F  py         
    15      0.169241  1 F  px                 7      0.164436  1 F  px         

 Vector   13  Occ=0.000000D+00  E= 1.255665D+00
              MO Center= -3.7D-16,  1.1D-16, -3.3D-15, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.567068  1 F  pz                 9     -0.787630  1 F  pz         
    17     -0.773762  1 F  pz                11      0.401607  1 F  px         
     5     -0.262750  1 F  pz                 7     -0.201852  1 F  px         
    15     -0.198300  1 F  px                12     -0.180112  1 F  py         

 Vector   14  Occ=0.000000D+00  E= 1.961843D+00
              MO Center=  2.8D-16,  7.1D-17, -6.3D-17, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      1.627181  1 F  dxy               28     -0.372086  1 F  dyz        
    26      0.259493  1 F  dxz               27      0.196290  1 F  dyy        

 Vector   15  Occ=0.000000D+00  E= 1.961843D+00
              MO Center= -6.7D-17,  4.2D-17,  2.2D-17, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    27     -0.829202  1 F  dyy               24      0.797605  1 F  dxx        
    26     -0.370323  1 F  dxz               25      0.336837  1 F  dxy        
    28     -0.276721  1 F  dyz        


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


   alpha      1      2      3      4      5      6      7      8      9     10
    beta      1      2      5      4      3      6      9      7      8     10
 overlap   1.000  1.000  0.992  1.000  1.000  1.000  0.993  0.914  0.914  1.000


   alpha     11     12     13     14     15     16     17     18     19     20
    beta     13     12     11     18     17     16     15     14     19     22
 overlap   0.998  0.997  0.997  1.000  0.997  0.997  0.993  0.993  1.000  1.000


   alpha     21     22     23     24     25     26     27     28     29
    beta     21     20     27     26     25     24     23     28     29
 overlap   1.000  1.000  1.000  0.995  0.995  0.994  0.994  1.000  1.000

     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :     1
          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:    29
                     number of shells:    11
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          F                   0.50       49           5.0       434
          Grid pruning is: on 
          Number of quadrature shells:    49
          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



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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  charge          =   0.00
  wavefunction    = open shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.000000   0.000000   0.000000   -0.000000  -0.000000  -0.000000

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       0.01   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       0.02   |
                 ----------------------------------------

@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@    0     -99.76196583  0.0D+00  0.00000  0.00000  0.00000  0.00000      1.8
                                     ok       ok       ok       ok  

  Warning ... line search gradient +ve    1.0000000000000000       -0.0000000000000000     

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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 F                      6-311++G(2d,2p)             11       29   5s4p2d



  The DFT is already converged 

         Total DFT energy =    -99.761965828628

 Line search: 
     step=-1.00 grad=-0.0D+00 hess= 0.0D+00 energy=    -99.761966 mode=accept  
 new step=-1.00                   predicted energy=    -99.761966

          --------
          Step   1
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 F                    9.0000     0.00000000     0.00000000     0.00000000

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

      F                 18.998400


 Effective nuclear repulsion energy (a.u.)       0.0000000000

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


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 F                      6-311++G(2d,2p)             11       29   5s4p2d



  The DFT is already converged 

         Total DFT energy =    -99.761965828628


            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :     1
          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:    29
                     number of shells:    11
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          F                   0.50       49           5.0       434
          Grid pruning is: on 
          Number of quadrature shells:    49
          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



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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  charge          =   0.00
  wavefunction    = open shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.000000   0.000000   0.000000   -0.000000  -0.000000  -0.000000

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       0.01   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       0.01   |
                 ----------------------------------------

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    1     -99.76196583  0.0D+00  0.00000  0.00000  0.00000  0.00000      1.9
                                     ok       ok       ok       ok  


      ----------------------
      Optimization converged
      ----------------------


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    1     -99.76196583  0.0D+00  0.00000  0.00000  0.00000  0.00000      1.9
                                     ok       ok       ok       ok  



                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 F                    9.0000     0.00000000     0.00000000     0.00000000

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

      F                 18.998400


 Effective nuclear repulsion energy (a.u.)       0.0000000000

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


 Task  times  cpu:        1.1s     wall:        1.5s


                                NWChem Input Module
                                -------------------




                   NWChem Nuclear Hessian and Frequency Analysis
                   ---------------------------------------------



                         NWChem Finite-difference Hessian
                         --------------------------------



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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 F                      6-311++G(2d,2p)             11       29   5s4p2d



  The DFT is already converged 

         Total DFT energy =    -99.761965828628


 Saving state for dft with suffix hess
        /home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.movecs

  
 initial hessian

 zero matrix

  
 atom:   1 xyz: 1(+) wall time:       1.9      date:  Fri Jul 29 15:53:28 2016


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  Caching 1-el integrals 
   Time after variat. SCF:      1.1
   Time prior to 1st pass:      1.1


         Total DFT energy =      -99.761965830210
      One electron energy =     -139.127350926909
           Coulomb energy =       49.732325162161
    Exchange-Corr. energy =      -10.366940065462
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981733

     Total iterative time =      0.3s



     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.010000   0.000000   0.000000   -0.000000   0.000000   0.000000

 atom:   1 xyz: 1(-) wall time:       2.3      date:  Fri Jul 29 15:53:29 2016


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  Caching 1-el integrals 
   Time after variat. SCF:      1.5
   Time prior to 1st pass:      1.5


         Total DFT energy =      -99.761965830210
      One electron energy =     -139.127350926909
           Coulomb energy =       49.732325162161
    Exchange-Corr. energy =      -10.366940065462
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981733

     Total iterative time =      0.3s



     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F      -0.010000   0.000000   0.000000   -0.000000  -0.000000  -0.000000

 atom:   1 xyz: 2(+) wall time:       2.7      date:  Fri Jul 29 15:53:29 2016


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  Caching 1-el integrals 
   Time after variat. SCF:      1.9
   Time prior to 1st pass:      1.9


         Total DFT energy =      -99.761965830210
      One electron energy =     -139.127350926909
           Coulomb energy =       49.732325162161
    Exchange-Corr. energy =      -10.366940065462
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981733

     Total iterative time =      0.3s



     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.000000   0.010000   0.000000   -0.000000   0.000000  -0.000000

 atom:   1 xyz: 2(-) wall time:       3.1      date:  Fri Jul 29 15:53:29 2016


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  Caching 1-el integrals 
   Time after variat. SCF:      2.3
   Time prior to 1st pass:      2.3


         Total DFT energy =      -99.761965830210
      One electron energy =     -139.127350926909
           Coulomb energy =       49.732325162161
    Exchange-Corr. energy =      -10.366940065462
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981733

     Total iterative time =      0.3s



     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.000000  -0.010000   0.000000   -0.000000  -0.000000  -0.000000

 atom:   1 xyz: 3(+) wall time:       3.5      date:  Fri Jul 29 15:53:30 2016


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  Caching 1-el integrals 
   Time after variat. SCF:      2.7
   Time prior to 1st pass:      2.7


         Total DFT energy =      -99.761965830210
      One electron energy =     -139.127350926909
           Coulomb energy =       49.732325162161
    Exchange-Corr. energy =      -10.366940065462
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981733

     Total iterative time =      0.3s



     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.000000   0.000000   0.010000   -0.000000   0.000000  -0.000000

 atom:   1 xyz: 3(-) wall time:       3.8      date:  Fri Jul 29 15:53:30 2016


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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993



  Caching 1-el integrals 
   Time after variat. SCF:      3.0
   Time prior to 1st pass:      3.0


         Total DFT energy =      -99.761965830210
      One electron energy =     -139.127350926909
           Coulomb energy =       49.732325162161
    Exchange-Corr. energy =      -10.366940065462
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981733

     Total iterative time =      0.3s



     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 F       0.000000   0.000000  -0.010000   -0.000000  -0.000000  -0.000000

  
  finite difference hessian delta =    1.0000000000000000E-002

              1        2        3      
    1    0.0000   0.0000  -0.0000
    2    0.0000   0.0000   0.0000
    3   -0.0000   0.0000  -0.0000
  
  triangle hessian written to /home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.hess

 Deleting state for dft with suffix hess
        /home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.movecs



  Vibrational analysis via the FX method 

  See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross

  Vib: Default input used 

  Nuclear Hessian passed symmetry test 



 ---------------------------- Atom information ----------------------------
     atom    #        X              Y              Z            mass
 --------------------------------------------------------------------------
    F        1  0.0000000D+00  0.0000000D+00  0.0000000D+00  1.8998400D+01
 --------------------------------------------------------------------------




          ----------------------------------------------------
          MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
          ----------------------------------------------------


               1            2            3
   ----- ----- ----- ----- -----
    1    2.35369D-27
    2    1.23406D-27  2.69076D-27
    3   -7.73863D-28  1.03375D-27 -8.04530D-29



          -------------------------------------------------
          NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
          -------------------------------------------------
                 (Frequencies expressed in cm-1)

                    1           2           3
 
 Frequency          0.00        0.00        0.00
 
           1     0.00000     0.00000     0.00000
           2     0.00000     0.00000     0.00000
           3     0.00000     0.00000     0.00000


        Vibrational analysis via the FX method 
  --- with translations and rotations projected out ---
  --- via the Eckart algorithm                      ---
 Dependent rotation vector no.                    1
  found in ECKART; assuming linear geometry
 Dependent rotation vector no.                    2
  found in ECKART; assuming linear geometry
 Dependent rotation vector no.                    3
  found in ECKART; assuming linear geometry
 Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
                         (should be close to zero!) 

          --------------------------------------------------------
          MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
          --------------------------------------------------------


               1            2            3
   ----- ----- ----- ----- -----
    1    0.00000D+00
    2    0.00000D+00  0.00000D+00
    3    0.00000D+00  0.00000D+00  0.00000D+00

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

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

 Rotational Constants
 --------------------
 A=   0.000000 cm-1  (  0.000000 K)
 B=   0.000000 cm-1  (  0.000000 K)
 C=   0.000000 cm-1  (  0.000000 K)


 Temperature                      =   298.15K
 frequency scaling parameter      =   1.0000


 Atom                              

 Zero-Point correction to Energy  =    0.000 kcal/mol  (  0.000000 au)
 Thermal correction to Energy     =    0.888 kcal/mol  (  0.001416 au)
 Thermal correction to Enthalpy   =    1.481 kcal/mol  (  0.002359 au)

 Total Entropy                    =   34.752 cal/mol-K
   - Translational                =   34.752 cal/mol-K (mol. weight =  18.9984)
   - Rotational                   =    0.000 cal/mol-K (symmetry #  =        1)
   - Vibrational                  =    0.000 cal/mol-K

 Cv (constant volume heat capacity) =    2.979 cal/mol-K
   - Translational                  =    2.979 cal/mol-K
   - Rotational                     =    0.000 cal/mol-K
   - Vibrational                    =    0.000 cal/mol-K



          -------------------------------------------------
          NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
          -------------------------------------------------
             (Projected Frequencies expressed in cm-1)

                    1           2           3
 
 P.Frequency        0.00        0.00        0.00
 
           1     0.00000     0.00000     0.00000
           2     0.00000     0.00000     0.00000
           3     0.00000     0.00000     0.00000
 vib:animation  F

 Task  times  cpu:        2.3s     wall:        2.3s


                                NWChem Input Module
                                -------------------


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

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


   swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 F                      6-311++G(2d,2p)             11       29   5s4p2d



 solvent parameters
 solvname_short: unknown 
 solvname_long:  unknown                            
 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  9.000  1.280

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

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1    0.00000000    0.00000000    0.00000000     1.280
 number of segments per atom =        128
 number of   points per atom =        128
 atom (   nspa,  nppa )
 ----------------------
    1 (    128,     0 )       0
 number of -cosmo- surface points =      128
 molecular surface =     20.589 angstrom**2
 molecular volume  =      8.785 angstrom**3
 G(cav/disp)       =      0.963 kcal/mol
 ...... end of -cosmo- initialization ......


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :     1
          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:    29
                     number of shells:    11
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          F                   0.50       49           5.0       434
          Grid pruning is: on 
          Number of quadrature shells:    49
          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


 Loading old vectors from job with title :

swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993

   Time after variat. SCF:      3.4
   Time prior to 1st pass:      3.4

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62257084
          Stack Space remaining (MW):       62.26            62258844

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO gas phase
 d= 0,ls=0.0,diis     1    -99.7619658298 -9.98D+01  7.87D-08  3.37D-11     3.6
                                                     6.19D-07  6.38D-11
 d= 0,ls=0.0,diis     2    -99.7619658301 -2.48D-10  4.21D-08  3.56D-11     3.7
                                                     3.19D-07  6.02D-11

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       62.26            62256540
          Stack Space remaining (MW):       62.26            62258844

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO solvation phase
 d= 0,ls=0.0,diis     1    -99.7640967979 -2.13D-03  1.55D-04  8.64D-05     3.9
                                                     1.16D-04  6.01D-05
 d= 0,ls=0.0,diis     2    -99.7641332737 -3.65D-05  5.09D-05  9.19D-06     4.2
                                                     3.15D-05  3.00D-06
 d= 0,ls=0.0,diis     3    -99.7641340862 -8.12D-07  1.80D-05  5.15D-06     4.4
                                                     2.24D-05  4.98D-06
 d= 0,ls=0.0,diis     4    -99.7641355101 -1.42D-06  2.38D-06  2.16D-08     4.6
                                                     1.69D-05  3.70D-08
 d= 0,ls=0.0,diis     5    -99.7641356814 -1.71D-07  1.87D-06  1.51D-08     4.8
                                                     1.81D-05  3.32D-08
 d= 0,ls=0.0,diis     6    -99.7641358613 -1.80D-07  3.71D-06  1.48D-08     5.0
                                                     3.63D-05  3.30D-08
 d= 0,ls=0.0,diis     7    -99.7641362206 -3.59D-07  2.94D-04  1.47D-08     5.2
                                                     2.82D-03  3.28D-08
 d= 0,ls=0.0,diis     8    -99.7641569084 -2.07D-05  7.66D-06  7.02D-06     5.4
                                                     7.06D-05  3.65D-06
 d= 0,ls=0.0,diis     9    -99.7641566903  2.18D-07  1.09D-04  6.28D-06     5.6
                                                     1.03D-03  3.27D-06
 d= 0,ls=0.0,diis    10    -99.7641510962  5.59D-06  3.68D-05  1.11D-06     5.8
                                                     3.38D-04  5.93D-07
 d= 0,ls=0.0,diis    11    -99.7641527866 -1.69D-06  5.26D-04  4.09D-06     6.0
                                                     4.57D-03  2.13D-06
 d= 0,ls=0.0,diis    12    -99.7641307052  2.21D-05  6.42D-06  1.45D-04     6.3
                                                     5.29D-05  7.46D-05
 d= 0,ls=0.0,diis    13    -99.7641313811 -6.76D-07  1.71D-05  1.43D-04     6.5
                                                     1.44D-04  7.33D-05
 d= 0,ls=0.0,diis    14    -99.7641313468  3.42D-08  9.16D-06  1.43D-04     6.7
                                                     8.05D-06  7.32D-05


         Total DFT energy =      -99.764131346835
      One electron energy =     -139.136835600235
           Coulomb energy =       49.738742961832
    Exchange-Corr. energy =      -10.368288324827
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =        8.999999981671

     Total iterative time =      3.3s


                  COSMO solvation results
                  -----------------------
  
                 gas phase energy =       -99.7619658301
                 sol phase energy =       -99.7641313468
 (electrostatic) solvation energy =         0.0021655167 (    1.36 kcal/mol)

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

 Vector    1  Occ=1.000000D+00  E=-2.479825D+01
              MO Center= -1.5D-17, -1.3D-16,  1.9D-16, r^2= 1.2D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.548312  1 F  s                  2      0.467467  1 F  s          

 Vector    2  Occ=1.000000D+00  E=-1.241187D+00
              MO Center= -1.1D-14, -3.4D-14,  6.0D-14, r^2= 3.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.639361  1 F  s                 10      0.407944  1 F  s          
     2     -0.204657  1 F  s          

 Vector    3  Occ=1.000000D+00  E=-5.739641D-01
              MO Center= -2.0D-17, -4.0D-15, -5.4D-14, r^2= 4.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.493412  1 F  pz                13      0.370196  1 F  pz         
     5      0.340410  1 F  pz         

 Vector    4  Occ=1.000000D+00  E=-4.861691D-01
              MO Center=  1.7D-14,  3.5D-14,  8.9D-15, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.434197  1 F  py                12      0.356508  1 F  py         
     4      0.304292  1 F  py                 7      0.186799  1 F  px         
    11      0.153387  1 F  px         

 Vector    5  Occ=1.000000D+00  E=-4.810923D-01
              MO Center= -1.7D-15, -4.7D-15,  8.9D-15, r^2= 4.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.432928  1 F  px                11      0.357314  1 F  px         
     3      0.303699  1 F  px                 8     -0.186306  1 F  py         
    12     -0.153755  1 F  py         

 Vector    6  Occ=0.000000D+00  E= 1.007688D-01
              MO Center= -6.9D-14,  5.0D-14,  6.8D-14, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.721851  1 F  s                 10     -1.462197  1 F  s          

 Vector    7  Occ=0.000000D+00  E= 1.863949D-01
              MO Center=  3.7D-15, -3.0D-16, -9.1D-14, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.218223  1 F  pz                13     -0.409962  1 F  pz         

 Vector    8  Occ=0.000000D+00  E= 1.868816D-01
              MO Center= -1.1D-14, -2.0D-14, -3.5D-16, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.073176  1 F  py                15      0.599952  1 F  px         
    12     -0.390775  1 F  py                11     -0.218721  1 F  px         

 Vector    9  Occ=0.000000D+00  E= 1.869837D-01
              MO Center=  6.7D-14, -3.8D-14,  2.9D-15, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.072774  1 F  px                16     -0.600463  1 F  py         
    11     -0.392697  1 F  px                12      0.219543  1 F  py         

 Vector   10  Occ=0.000000D+00  E= 1.030829D+00
              MO Center= -2.5D-13, -1.5D-13,  8.2D-14, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      4.832351  1 F  s                  6     -1.839478  1 F  s          
    14     -1.615323  1 F  s                 24     -0.842220  1 F  dxx        
    27     -0.842297  1 F  dyy               29     -0.845014  1 F  dzz        

 Vector   11  Occ=0.000000D+00  E= 1.176118D+00
              MO Center=  9.9D-17, -3.4D-15, -6.6D-14, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.657315  1 F  pz                17     -0.838994  1 F  pz         
     9     -0.768243  1 F  pz                 5     -0.263460  1 F  pz         

 Vector   12  Occ=0.000000D+00  E= 1.211972D+00
              MO Center=  9.8D-14,  2.2D-13,  6.3D-15, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.510186  1 F  py                16     -0.754834  1 F  py         
     8     -0.720910  1 F  py                11      0.658229  1 F  px         
    15     -0.329002  1 F  px                 7     -0.314228  1 F  px         
     4     -0.244356  1 F  py         

 Vector   13  Occ=0.000000D+00  E= 1.214163D+00
              MO Center=  1.5D-13, -6.9D-14,  6.9D-15, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.509318  1 F  px                15     -0.753832  1 F  px         
     7     -0.721763  1 F  px                12     -0.658009  1 F  py         
    16      0.328644  1 F  py                 8      0.314651  1 F  py         
     3     -0.244494  1 F  px         

 Vector   14  Occ=0.000000D+00  E= 1.889094D+00
              MO Center= -3.7D-16,  1.2D-15, -9.1D-15, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    29      1.006471  1 F  dzz               27     -0.498842  1 F  dyy        
    24     -0.467899  1 F  dxx        

 Vector   15  Occ=0.000000D+00  E= 1.902534D+00
              MO Center=  2.3D-15,  4.9D-15, -1.2D-14, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    28      1.581189  1 F  dyz               26      0.682567  1 F  dxz        


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

 Vector    1  Occ=1.000000D+00  E=-2.476634D+01
              MO Center=  3.9D-18, -1.5D-16,  1.7D-16, r^2= 1.2D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.548901  1 F  s                  2      0.467851  1 F  s          

 Vector    2  Occ=1.000000D+00  E=-1.149414D+00
              MO Center= -1.4D-14, -4.2D-14,  2.9D-14, r^2= 3.5D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.620204  1 F  s                 10      0.425729  1 F  s          
     2     -0.201311  1 F  s          

 Vector    3  Occ=1.000000D+00  E=-4.655550D-01
              MO Center= -1.1D-14, -1.0D-15,  6.1D-15, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.427909  1 F  px                11      0.362381  1 F  px         
     3      0.301116  1 F  px                 8     -0.183048  1 F  py         
    12     -0.155008  1 F  py         

 Vector    4  Occ=1.000000D+00  E=-4.542262D-01
              MO Center=  2.1D-14,  4.9D-14,  6.7D-15, r^2= 4.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.426882  1 F  py                12      0.363438  1 F  py         
     4      0.300048  1 F  py                 7      0.182560  1 F  px         
    11      0.155436  1 F  px         

 Vector    5  Occ=0.000000D+00  E=-2.652356D-01
              MO Center= -1.3D-15, -7.4D-15, -3.9D-14, r^2= 5.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.438721  1 F  pz                13      0.408054  1 F  pz         
     5      0.302192  1 F  pz         

 Vector    6  Occ=0.000000D+00  E= 1.074242D-01
              MO Center= -8.9D-14,  2.5D-14,  8.9D-14, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.737595  1 F  s                 10     -1.510941  1 F  s          

 Vector    7  Occ=0.000000D+00  E= 1.885869D-01
              MO Center=  8.8D-14, -3.7D-14,  1.7D-15, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.137553  1 F  px                16     -0.473850  1 F  py         
    11     -0.424544  1 F  px                12      0.176820  1 F  py         

 Vector    8  Occ=0.000000D+00  E= 1.897303D-01
              MO Center=  1.4D-15,  3.4D-15,  1.4D-16, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      1.138224  1 F  py                15      0.474034  1 F  px         
    12     -0.426975  1 F  py                11     -0.177846  1 F  px         

 Vector    9  Occ=0.000000D+00  E= 2.113554D-01
              MO Center=  1.3D-15, -4.6D-16, -8.2D-14, r^2= 3.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.239971  1 F  pz                13     -0.515798  1 F  pz         
     9     -0.154485  1 F  pz         

 Vector   10  Occ=0.000000D+00  E= 1.052242D+00
              MO Center= -2.7D-15, -1.9D-13,  1.5D-13, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10      4.846172  1 F  s                  6     -1.847549  1 F  s          
    14     -1.603023  1 F  s                 24     -0.855020  1 F  dxx        
    27     -0.855068  1 F  dyy               29     -0.856342  1 F  dzz        

 Vector   11  Occ=0.000000D+00  E= 1.223365D+00
              MO Center= -6.6D-14,  2.9D-14,  4.4D-16, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.514940  1 F  px                15     -0.754627  1 F  px         
     7     -0.730513  1 F  px                12     -0.637451  1 F  py         
    16      0.317529  1 F  py                 8      0.307368  1 F  py         
     3     -0.246668  1 F  px         

 Vector   12  Occ=0.000000D+00  E= 1.225562D+00
              MO Center=  6.5D-14,  1.5D-13,  1.9D-15, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.514417  1 F  py                16     -0.753868  1 F  py         
     8     -0.731844  1 F  py                11      0.637091  1 F  px         
    15     -0.317141  1 F  px                 7     -0.307890  1 F  px         
     4     -0.246967  1 F  py         

 Vector   13  Occ=0.000000D+00  E= 1.265052D+00
              MO Center=  3.2D-15,  2.7D-15, -1.4D-13, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.626310  1 F  pz                 9     -0.817783  1 F  pz         
    17     -0.800473  1 F  pz                 5     -0.273310  1 F  pz         

 Vector   14  Occ=0.000000D+00  E= 1.956317D+00
              MO Center=  2.7D-15,  2.7D-15,  1.4D-16, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.828494  1 F  dxx               27     -0.828768  1 F  dyy        
    25     -0.472028  1 F  dxy        

 Vector   15  Occ=0.000000D+00  E= 1.956493D+00
              MO Center=  1.8D-15,  1.5D-15,  2.1D-18, r^2= 5.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      1.658089  1 F  dxy               24      0.237403  1 F  dxx        
    27     -0.236977  1 F  dyy        


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


   alpha      1      2      3      4      5      6      7      8      9     10
    beta      1      2      5      4      3      6      9      8      7     10
 overlap   1.000  0.999  0.992  1.000  1.000  1.000  0.992  0.993  0.993  1.000


   alpha     11     12     13     14     15     16     17     18     19     20
    beta     13     12     11     18     17     16     14     15     19     22
 overlap   0.997  1.000  1.000  0.998  1.000  0.998  0.916  0.916  1.000  1.000


   alpha     21     22     23     24     25     26     27     28     29
    beta     21     20     27     26     25     24     23     28     29
 overlap   1.000  1.000  0.999  1.000  0.998  0.936  0.934  1.000  1.000

     --------------------------
     Expectation value of S2:  
     --------------------------
       =      0.7515 (Exact =     0.7500)


 Task  times  cpu:        3.3s     wall:        3.3s


                                NWChem Input Module
                                -------------------



  Limits (a.u.) specified for the density plot:
  ---------------------------------------------

        From        To      # of spacings
X   -28.34590    28.34590        96
Y   -28.34590    28.34590        96
Z   -28.34590    28.34590        96

  Total number of grid points =                912673

  1-st set of MOs      : dft-b3lyp-F1-57450.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   0.67569893641367618     

 Task  times  cpu:        0.9s     wall:        0.9s


                                NWChem Input Module
                                -------------------



  Limits (a.u.) specified for the density plot:
  ---------------------------------------------

        From        To      # of spacings
X   -28.34590    28.34590        96
Y   -28.34590    28.34590        96
Z   -28.34590    28.34590        96

  Total number of grid points =                912673

  1-st set of MOs      : dft-b3lyp-F1-57450.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    1.0125876493211148     

 Task  times  cpu:        0.9s     wall:        0.9s


                                NWChem Input Module
                                -------------------



  Limits (a.u.) specified for the density plot:
  ---------------------------------------------

        From        To      # of spacings
X   -28.34590    28.34590        96
Y   -28.34590    28.34590        96
Z   -28.34590    28.34590        96

  Total number of grid points =                912673

  1-st set of MOs      : dft-b3lyp-F1-57450.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   0.66939753189097373     

 Task  times  cpu:        0.9s     wall:        0.9s


                                NWChem Input Module
                                -------------------



  Limits (a.u.) specified for the density plot:
  ---------------------------------------------

        From        To      # of spacings
X   -28.34590    28.34590        96
Y   -28.34590    28.34590        96
Z   -28.34590    28.34590        96

  Total number of grid points =                912673

  1-st set of MOs      : dft-b3lyp-F1-57450.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   0.69096146371863110     

 Task  times  cpu:        0.9s     wall:        0.9s


                                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: 1621     1621     1.01e+05 5678     3218        0        0     8219     
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             3.87e+07 8.44e+06 2.16e+07 0.00e+00 0.00e+00 6.58e+04
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 437320 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	        26	        55
	current total bytes		         0	         0
	maximum total bytes		     80136	  29265064
	maximum total K-bytes		        81	     29266
	maximum total M-bytes		         1	        30


                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:

                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018

                                      AUTHORS
                                      -------
          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                               A. T. Wong, Z. Zhang.

 Total times  cpu:       10.2s     wall:       11.2s