 argument  1 = s2-example2.nw
 argument  2 = -np
 argument  3 = 6
 


============================== echo of input deck ==============================
echo
title "optimization of s2-dimer LDA/30Ry with PSPW method"
scratch_dir   ./scratch
permanent_dir ./perm
restart s2-pspw-energy
driver
   maxiter 20
   xyz s2
end
task pspw optimize
================================================================================


                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 5.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                                         
                                         
 
 
                  COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
                2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
                                     2009, 2010
                        Pacific Northwest National Laboratory,
                             Battelle Memorial Institute.
 
                            >>> All Rights Reserved <<<
 
 
                                    DISCLAIMER
                                    ----------

            This material was prepared as an account of work sponsored
            by an agency of the United States Government.  Neither the
            United States Government nor the United States Department
            of Energy, nor Battelle, nor any of their employees, MAKES
            ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
            LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
            OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
            SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
            WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.


                                    LIMITED USE
                                    -----------

            This software (including any documentation) is being made
            available to you for your internal use only, solely for use
            in performance of work directly for the U.S. Federal
            Government or work under contracts with the U.S. Department
            of Energy or other U.S. Federal Government agencies.  This
            software is a version which has not yet been evaluated and
            cleared for commercialization.  Adherence to this notice
            may be necessary for the author, Battelle Memorial
            Institute, to successfully assert copyright in and
            commercialize this software. This software is not intended
            for duplication or distribution to third parties without
            the permission of the Manager of Software Products at
            Pacific Northwest National Laboratory, Richland,
            Washington, 99352.


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

            This software and its documentation were produced with
            Government support under Contract Number DE-AC05-76RL01830
            awarded by the United States Department of Energy.  The
            Government retains a paid-up non-exclusive, irrevocable
            worldwide license to reproduce, prepare derivative works,
            perform publicly and display publicly by or for the
            Government, including the right to distribute to other
            Government contractors.


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

    hostname      = seattle-1
    program       = nwchem
    date          = Mon Aug  9 16:36:08 2010

    compiled      = Wed_Jul_21_12:26:22_2010
    source        = /home/bylaska/nwchem-releases/nwchem
    nwchem branch = Development
    input         = s2-example2.nw
    prefix        = s2-pspw-energy.
    data base     = ./perm/s2-pspw-energy.db
    status        = restart
    nproc         =        6
    time left     =     -1s



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

    heap      =   13107201 doubles =    100.0 Mbytes
    stack     =   13107201 doubles =    100.0 Mbytes
    global    =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total     =   52428802 doubles =    400.0 Mbytes
    verify    = yes
    hardfail  = no 


           Directory information
           ---------------------
 
  0 permanent = ./perm
  0 scratch   = ./scratch
 
 
           Previous task information
           -------------------------

    Theory    = pspw                            
    Operation = energy                        
    Status    = ok                            
    Qmmm      = F
    Ignore    = F

 
           Geometries in the database
           --------------------------
 
       Name                              Natoms  Last Modified
       --------------------------------  ------  ------------------------
    1  geometry                               2  Mon Aug  9 16:34:30 2010  
 
  The geometry named "geometry" is the default for restart
 
 
 
           Basis sets in the database
           --------------------------
 
  There are no basis sets in the database
 
 
 
                                NWChem Input Module
                                -------------------
 
 
                optimization of s2-dimer LDA/30Ry with PSPW method
                --------------------------------------------------
 
 
                           NWChem Geometry Optimization
                           ----------------------------
 
 
 
 
                optimization of s2-dimer LDA/30Ry with PSPW method
 
 
 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) =   1.0D-07
 maximum number of steps          (nptopt) =   20
 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                         =   autoz   


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

 
 Names of Z-matrix variables 
    1         
 
 Variables with the same non-blank name are constrained to be equal
 
 
 Using diagonal initial Hessian 
 Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10

          --------
          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 S                   16.0000     0.00000000     0.00000000    -0.94000000
    2 S                   16.0000     0.00000000     0.00000000     0.94000000
 
      Atomic Mass 
      ----------- 
 
      S                 31.972070
 

 Effective nuclear repulsion energy (a.u.)      72.0581785872

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             D4h       
 Group number             28
 Group order              16
 No. of unique centers     1
 
      Symmetry unique atoms
 
     1
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Mon Aug  9 16:36:08 2010  <<<
          ================ input data ========================

 input psi filename:./perm/s2-pspw-energy.movecs

 number of processors used:         6
 processor grid           :   6 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = unrestricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: S     core charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 

 total charge:   0.000

 atomic composition:
     S   :  2

 number of electrons: spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)
 number of orbitals : spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  20.000   0.000   0.000 >
                  a2=<   0.000  20.000   0.000 >
                  a3=<   0.000   0.000  20.000 >
      reciprocal: b1=<   0.314   0.000   0.000 >
                  b2=<   0.000   0.314   0.000 >
                  b3=<   0.000   0.000   0.314 >
      lattice:    a=      20.000 b=     20.000 c=      20.000
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=      8000.0

      density cutoff= 30.000  fft= 50x 50x 50(    31335 waves     5222 per task)
      wavefnc cutoff= 15.000  fft= 50x 50x 50(    11060 waves     1843 per task)
      ewald summation: cut radius=    6.37  and  1
                        madelung= 1.76011888

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Mon Aug  9 16:36:09 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.2041357202E+02   -0.38252E-07    0.99458E-11
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Mon Aug  9 16:36:09 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    7.00000  down=    5.00000 (real space)

 total     energy    :  -0.2041357202E+02 (   -0.10207E+02/ion)
 total orbital energy:  -0.4948375892E+01 (   -0.41236E+00/electron)
 hartree   energy    :   0.1683719454E+02 (    0.14031E+01/electron)
 exc-corr  energy    :  -0.4323582636E+01 (   -0.36030E+00/electron)
 ion-ion   energy    :   0.4347470065E-01 (    0.21737E-01/ion)

 kinetic (planewave) :   0.7538854835E+01 (    0.62824E+00/electron)
 V_local (planewave) :  -0.4513502185E+02 (   -0.37613E+01/electron)
 V_nl    (planewave) :   0.4625508389E+01 (    0.38546E+00/electron)
 V_Coul  (planewave) :   0.3367438908E+02 (    0.28062E+01/electron)
 V_xc.   (planewave) :  -0.5652106345E+01 (   -0.47101E+00/electron)
 Virial Coefficient  :  -0.1656382965E+01

 orbital energies:
    -0.1994700E+00 (  -5.428eV)
    -0.1994703E+00 (  -5.428eV)
    -0.3302320E+00 (  -8.986eV)    -0.2999479E+00 (  -8.162eV)
    -0.3302324E+00 (  -8.986eV)    -0.2999492E+00 (  -8.162eV)
    -0.3584034E+00 (  -9.753eV)    -0.3353303E+00 (  -9.125eV)
    -0.5624933E+00 ( -15.306eV)    -0.5238530E+00 ( -14.255eV)
    -0.7658817E+00 ( -20.841eV)    -0.7431125E+00 ( -20.221eV)

 Total PSPW energy   :  -0.2041357202E+02


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00294693981067     
 


== Center of Charge ==

spin up     (    0.0000,    0.0000,    0.0000 )
spin down   (    0.0001,    0.0000,    0.0001 )
     total  (    0.0000,    0.0000,    0.0000 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (    0.0000,   -0.0001,    0.0000 ) au
|mu| =     0.0001 au,       0.0003 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (    0.0000,   -0.0001,    0.0000 ) au
|mu| =     0.0001 au,       0.0003 Debye


Translation force removed: (    0.00001    0.00000    0.00001)


          =============  Ion Gradients =================
 Ion Forces:
        1 S    (    0.00000    0.00006   -0.00672 )
        2 S    (    0.00000   -0.00006    0.00672 )
        C.O.M. (    0.00000    0.00000    0.00000 )
          ===============================================
          |F|       =   0.950259E-02
          |F|/nion  =   0.475130E-02
          max|Fatom|=   0.671935E-02 (   0.346eV/Angstrom)



 output psi filename:./perm/s2-pspw-energy.movecs


== Timing ==

cputime in seconds
  prologue    :   0.736799E+00
  main loop   :   0.364728E+00
  epilogue    :   0.249574E+00
  total       :   0.135110E+01
  cputime/step:   0.911820E-01       (       4 evalulations,       1 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.208275E-01  0.520688E-02
  dot products               :   0.719869E-01  0.179967E-01
  geodesic                   :   0.107622E-01  0.269055E-02
  ffm_dgemm                  :   0.111272E-01  0.278181E-02
  fmf_dgemm                  :   0.660777E-02  0.165194E-02
  m_diagonalize              :   0.261782E-03  0.654454E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.243821E-01  0.609553E-02
  local pseudopotentials     :   0.119615E-02  0.299037E-03
  non-local pseudopotentials :   0.531833E-01  0.132958E-01
  hartree potentials         :   0.102496E-02  0.256240E-03
  ion-ion interaction        :   0.204897E-02  0.512242E-03
  structure factors          :   0.690697E-03  0.172674E-03
  phase factors              :   0.810623E-05  0.202656E-05
  masking and packing        :   0.267797E-01  0.669492E-02
  queue fft                  :   0.194940E+00  0.487351E-01
  queue fft (serial)         :   0.462668E-01  0.115667E-01
  queue fft (message passing):   0.146263E+00  0.365657E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Mon Aug  9 16:36:09 2010  <<<

@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@    0     -20.41357202  0.0D+00  0.00672  0.00672  0.00000  0.00000      1.5
                                                       ok       ok  



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.88000   -0.00672
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Mon Aug  9 16:36:09 2010  <<<
          ================ input data ========================

 input psi filename:./perm/s2-pspw-energy.movecs

 number of processors used:         6
 processor grid           :   6 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = unrestricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: S     core charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 

 total charge:   0.000

 atomic composition:
     S   :  2

 number of electrons: spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)
 number of orbitals : spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  20.000   0.000   0.000 >
                  a2=<   0.000  20.000   0.000 >
                  a3=<   0.000   0.000  20.000 >
      reciprocal: b1=<   0.314   0.000   0.000 >
                  b2=<   0.000   0.314   0.000 >
                  b3=<   0.000   0.000   0.314 >
      lattice:    a=      20.000 b=     20.000 c=      20.000
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=      8000.0

      density cutoff= 30.000  fft= 50x 50x 50(    31335 waves     5222 per task)
      wavefnc cutoff= 15.000  fft= 50x 50x 50(    11060 waves     1843 per task)
      ewald summation: cut radius=    6.37  and  1
                        madelung= 1.76011888

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Mon Aug  9 16:36:10 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.2041363119E+02   -0.22079E-06    0.31000E-04
      20   -0.2041363137E+02   -0.65350E-07    0.29886E-08
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Mon Aug  9 16:36:12 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    7.00000  down=    5.00000 (real space)

 total     energy    :  -0.2041363137E+02 (   -0.10207E+02/ion)
 total orbital energy:  -0.4944372503E+01 (   -0.41203E+00/electron)
 hartree   energy    :   0.1680529987E+02 (    0.14004E+01/electron)
 exc-corr  energy    :  -0.4320620600E+01 (   -0.36005E+00/electron)
 ion-ion   energy    :   0.8455644190E-02 (    0.42278E-02/ion)

 kinetic (planewave) :   0.7529965882E+01 (    0.62750E+00/electron)
 V_local (planewave) :  -0.4506036741E+02 (   -0.37550E+01/electron)
 V_nl    (planewave) :   0.4623635248E+01 (    0.38530E+00/electron)
 V_Coul  (planewave) :   0.3361059973E+02 (    0.28009E+01/electron)
 V_xc.   (planewave) :  -0.5648205953E+01 (   -0.47068E+00/electron)
 Virial Coefficient  :  -0.1656626150E+01

 orbital energies:
    -0.2001309E+00 (  -5.446eV)
    -0.2001309E+00 (  -5.446eV)
    -0.3294434E+00 (  -8.965eV)    -0.2991148E+00 (  -8.139eV)
    -0.3294435E+00 (  -8.965eV)    -0.2991151E+00 (  -8.139eV)
    -0.3582269E+00 (  -9.748eV)    -0.3352434E+00 (  -9.123eV)
    -0.5632339E+00 ( -15.326eV)    -0.5246249E+00 ( -14.276eV)
    -0.7642738E+00 ( -20.797eV)    -0.7413909E+00 ( -20.174eV)

 Total PSPW energy   :  -0.2041363137E+02


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00295523193385     
 


== Center of Charge ==

spin up     (    0.0000,    0.0000,    0.0000 )
spin down   (    0.0000,    0.0000,    0.0000 )
     total  (    0.0000,    0.0000,    0.0000 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0001 au,       0.0001 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0001 au,       0.0001 Debye

 output psi filename:./perm/s2-pspw-energy.movecs


== Timing ==

cputime in seconds
  prologue    :   0.606917E+00
  main loop   :   0.233204E+01
  epilogue    :   0.250758E+00
  total       :   0.318972E+01
  cputime/step:   0.832873E-01       (      28 evalulations,      12 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.142899E+00  0.510353E-02
  dot products               :   0.382504E+00  0.136608E-01
  geodesic                   :   0.168005E+00  0.600019E-02
  ffm_dgemm                  :   0.564018E-01  0.201435E-02
  fmf_dgemm                  :   0.889236E-01  0.317584E-02
  m_diagonalize              :   0.615586E-03  0.219852E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.185336E+00  0.661914E-02
  local pseudopotentials     :   0.185966E-03  0.664166E-05
  non-local pseudopotentials :   0.274114E+00  0.978980E-02
  hartree potentials         :   0.763869E-02  0.272810E-03
  ion-ion interaction        :   0.127602E-02  0.455720E-04
  structure factors          :   0.136447E-02  0.487311E-04
  phase factors              :   0.810523E-05  0.289473E-06
  masking and packing        :   0.172492E+00  0.616044E-02
  queue fft                  :   0.129414E+01  0.462192E-01
  queue fft (serial)         :   0.326532E+00  0.116619E-01
  queue fft (message passing):   0.953827E+00  0.340652E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Mon Aug  9 16:36:12 2010  <<<
 Line search: 
     step= 1.00 grad=-8.5D-05 hess= 2.6D-05 energy=    -20.413631 mode=downhill
 new step= 1.66                   predicted energy=    -20.413642

          --------
          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 S                   16.0000     0.00000000     0.00000000    -0.94554685
    2 S                   16.0000     0.00000000     0.00000000     0.94554685
 
      Atomic Mass 
      ----------- 
 
      S                 31.972070
 

 Effective nuclear repulsion energy (a.u.)      71.6354643475

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             D4h       
 Group number             28
 Group order              16
 No. of unique centers     1
 
      Symmetry unique atoms
 
     1
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Mon Aug  9 16:36:12 2010  <<<
          ================ input data ========================

 input psi filename:./perm/s2-pspw-energy.movecs

 number of processors used:         6
 processor grid           :   6 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = unrestricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: S     core charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 

 total charge:   0.000

 atomic composition:
     S   :  2

 number of electrons: spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)
 number of orbitals : spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  20.000   0.000   0.000 >
                  a2=<   0.000  20.000   0.000 >
                  a3=<   0.000   0.000  20.000 >
      reciprocal: b1=<   0.314   0.000   0.000 >
                  b2=<   0.000   0.314   0.000 >
                  b3=<   0.000   0.000   0.314 >
      lattice:    a=      20.000 b=     20.000 c=      20.000
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=      8000.0

      density cutoff= 30.000  fft= 50x 50x 50(    31335 waves     5222 per task)
      wavefnc cutoff= 15.000  fft= 50x 50x 50(    11060 waves     1843 per task)
      ewald summation: cut radius=    6.37  and  1
                        madelung= 1.76011888

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Mon Aug  9 16:36:13 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.2041364249E+02   -0.10281E-06    0.13375E-04
      20   -0.2041364254E+02   -0.54174E-07    0.53259E-09
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Mon Aug  9 16:36:15 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    7.00000  down=    5.00000 (real space)

 total     energy    :  -0.2041364254E+02 (   -0.10207E+02/ion)
 total orbital energy:  -0.4941671123E+01 (   -0.41181E+00/electron)
 hartree   energy    :   0.1678452368E+02 (    0.13987E+01/electron)
 exc-corr  energy    :  -0.4318708256E+01 (   -0.35989E+00/electron)
 ion-ion   energy    :  -0.1442735569E-01 (   -0.72137E-02/ion)

 kinetic (planewave) :   0.7524240790E+01 (    0.62702E+00/electron)
 V_local (planewave) :  -0.4501179259E+02 (   -0.37510E+01/electron)
 V_nl    (planewave) :   0.4622521194E+01 (    0.38521E+00/electron)
 V_Coul  (planewave) :   0.3356904736E+02 (    0.27974E+01/electron)
 V_xc.   (planewave) :  -0.5645687874E+01 (   -0.47047E+00/electron)
 Virial Coefficient  :  -0.1656766744E+01

 orbital energies:
    -0.2005550E+00 (  -5.457eV)
    -0.2005550E+00 (  -5.457eV)
    -0.3289235E+00 (  -8.951eV)    -0.2985641E+00 (  -8.124eV)
    -0.3289235E+00 (  -8.951eV)    -0.2985642E+00 (  -8.124eV)
    -0.3581006E+00 (  -9.744eV)    -0.3351757E+00 (  -9.121eV)
    -0.5637102E+00 ( -15.339eV)    -0.5251204E+00 ( -14.289eV)
    -0.7632192E+00 ( -20.768eV)    -0.7402599E+00 ( -20.144eV)

 Total PSPW energy   :  -0.2041364254E+02


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00296125339997     
 


== Center of Charge ==

spin up     (    0.0000,    0.0000,    0.0000 )
spin down   (    0.0000,    0.0000,    0.0000 )
     total  (    0.0000,    0.0000,    0.0000 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0000 au,       0.0000 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0000 au,       0.0000 Debye


Translation force removed: (    0.00000    0.00000    0.00000)


          =============  Ion Gradients =================
 Ion Forces:
        1 S    (    0.00000    0.00001   -0.00004 )
        2 S    (    0.00000   -0.00001    0.00004 )
        C.O.M. (    0.00000    0.00000    0.00000 )
          ===============================================
          |F|       =   0.509424E-04
          |F|/nion  =   0.254712E-04
          max|Fatom|=   0.360217E-04 (   0.002eV/Angstrom)



 output psi filename:./perm/s2-pspw-energy.movecs


== Timing ==

cputime in seconds
  prologue    :   0.602909E+00
  main loop   :   0.221193E+01
  epilogue    :   0.175260E+00
  total       :   0.299010E+01
  cputime/step:   0.850741E-01       (      26 evalulations,      11 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.173242E+00  0.666315E-02
  dot products               :   0.313052E+00  0.120405E-01
  geodesic                   :   0.160269E+00  0.616417E-02
  ffm_dgemm                  :   0.436940E-01  0.168054E-02
  fmf_dgemm                  :   0.828268E-01  0.318565E-02
  m_diagonalize              :   0.554791E-03  0.213381E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.166274E+00  0.639515E-02
  local pseudopotentials     :   0.786066E-03  0.302333E-04
  non-local pseudopotentials :   0.223190E+00  0.858422E-02
  hartree potentials         :   0.692248E-02  0.266249E-03
  ion-ion interaction        :   0.241399E-02  0.928457E-04
  structure factors          :   0.162625E-02  0.625481E-04
  phase factors              :   0.810523E-05  0.311740E-06
  masking and packing        :   0.183547E+00  0.705949E-02
  queue fft                  :   0.120670E+01  0.464116E-01
  queue fft (serial)         :   0.308605E+00  0.118694E-01
  queue fft (message passing):   0.882877E+00  0.339568E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Mon Aug  9 16:36:15 2010  <<<

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    1     -20.41364254 -7.1D-05  0.00004  0.00004  0.00605  0.01048      7.8
                                     ok       ok                    



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.89109   -0.00004
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Mon Aug  9 16:36:15 2010  <<<
          ================ input data ========================

 input psi filename:./perm/s2-pspw-energy.movecs

 number of processors used:         6
 processor grid           :   6 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = unrestricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: S     core charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 

 total charge:   0.000

 atomic composition:
     S   :  2

 number of electrons: spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)
 number of orbitals : spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  20.000   0.000   0.000 >
                  a2=<   0.000  20.000   0.000 >
                  a3=<   0.000   0.000  20.000 >
      reciprocal: b1=<   0.314   0.000   0.000 >
                  b2=<   0.000   0.314   0.000 >
                  b3=<   0.000   0.000   0.314 >
      lattice:    a=      20.000 b=     20.000 c=      20.000
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=      8000.0

      density cutoff= 30.000  fft= 50x 50x 50(    31335 waves     5222 per task)
      wavefnc cutoff= 15.000  fft= 50x 50x 50(    11060 waves     1843 per task)
      ewald summation: cut radius=    6.37  and  1
                        madelung= 1.76011888

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Mon Aug  9 16:36:16 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.2041364255E+02   -0.29832E-07    0.43828E-09
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Mon Aug  9 16:36:16 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    7.00000  down=    5.00000 (real space)

 total     energy    :  -0.2041364255E+02 (   -0.10207E+02/ion)
 total orbital energy:  -0.4941434395E+01 (   -0.41179E+00/electron)
 hartree   energy    :   0.1678445692E+02 (    0.13987E+01/electron)
 exc-corr  energy    :  -0.4318701736E+01 (   -0.35989E+00/electron)
 ion-ion   energy    :  -0.1472877340E-01 (   -0.73644E-02/ion)

 kinetic (planewave) :   0.7524217996E+01 (    0.62702E+00/electron)
 V_local (planewave) :  -0.4501141403E+02 (   -0.37510E+01/electron)
 V_nl    (planewave) :   0.4622527065E+01 (    0.38521E+00/electron)
 V_Coul  (planewave) :   0.3356891385E+02 (    0.27974E+01/electron)
 V_xc.   (planewave) :  -0.5645679279E+01 (   -0.47047E+00/electron)
 Virial Coefficient  :  -0.1656737271E+01

 orbital energies:
    -0.2005507E+00 (  -5.457eV)
    -0.2005507E+00 (  -5.457eV)
    -0.3288964E+00 (  -8.950eV)    -0.2985357E+00 (  -8.124eV)
    -0.3288964E+00 (  -8.950eV)    -0.2985358E+00 (  -8.124eV)
    -0.3580890E+00 (  -9.744eV)    -0.3351667E+00 (  -9.120eV)
    -0.5637092E+00 ( -15.339eV)    -0.5251200E+00 ( -14.289eV)
    -0.7631729E+00 ( -20.767eV)    -0.7402109E+00 ( -20.142eV)

 Total PSPW energy   :  -0.2041364255E+02


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00296125452443     
 


== Center of Charge ==

spin up     (    0.0000,    0.0000,    0.0000 )
spin down   (    0.0000,    0.0000,    0.0000 )
     total  (    0.0000,    0.0000,    0.0000 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0000 au,       0.0000 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0000 au,       0.0000 Debye

 output psi filename:./perm/s2-pspw-energy.movecs


== Timing ==

cputime in seconds
  prologue    :   0.667962E+00
  main loop   :   0.199107E+00
  epilogue    :   0.190500E+00
  total       :   0.105757E+01
  cputime/step:   0.497767E-01       (       4 evalulations,       1 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.983023E-02  0.245756E-02
  dot products               :   0.658119E-02  0.164530E-02
  geodesic                   :   0.705981E-02  0.176495E-02
  ffm_dgemm                  :   0.113416E-02  0.283540E-03
  fmf_dgemm                  :   0.645065E-02  0.161266E-02
  m_diagonalize              :   0.106095E-03  0.265238E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.243809E-01  0.609523E-02
  local pseudopotentials     :   0.214815E-03  0.537038E-04
  non-local pseudopotentials :   0.100958E-01  0.252396E-02
  hartree potentials         :   0.788212E-03  0.197053E-03
  ion-ion interaction        :   0.258207E-03  0.645518E-04
  structure factors          :   0.503778E-03  0.125945E-03
  phase factors              :   0.786681E-05  0.196670E-05
  masking and packing        :   0.218137E-01  0.545341E-02
  queue fft                  :   0.110574E+00  0.276434E-01
  queue fft (serial)         :   0.531283E-01  0.132821E-01
  queue fft (message passing):   0.552162E-01  0.138041E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Mon Aug  9 16:36:17 2010  <<<
 Line search: 
     step= 1.00 grad=-3.8D-09 hess=-6.2D-09 energy=    -20.413643 mode=accept  
 new step= 1.00                   predicted energy=    -20.413643

          --------
          Step   2
          --------
 
 
                         Geometry "geometry" -> "geometry"
                         ---------------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 S                   16.0000     0.00000000     0.00000000    -0.94557591
    2 S                   16.0000     0.00000000     0.00000000     0.94557591
 
      Atomic Mass 
      ----------- 
 
      S                 31.972070
 

 Effective nuclear repulsion energy (a.u.)      71.6332632931

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             D4h       
 Group number             28
 Group order              16
 No. of unique centers     1
 
      Symmetry unique atoms
 
     1
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          *  [ (Grassman/Stiefel manifold implementation) ]  *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Mon Aug  9 16:36:17 2010  <<<
          ================ input data ========================

 input psi filename:./perm/s2-pspw-energy.movecs

 number of processors used:         6
 processor grid           :   6 x   1
 parallel mapping         :   hilbert
 parallel mapping         :  balanced

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = unrestricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: S     core charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 

 total charge:   0.000

 atomic composition:
     S   :  2

 number of electrons: spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)
 number of orbitals : spin up=     7 (   7 per task)  down=     5 (   5 per task) (fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  20.000   0.000   0.000 >
                  a2=<   0.000  20.000   0.000 >
                  a3=<   0.000   0.000  20.000 >
      reciprocal: b1=<   0.314   0.000   0.000 >
                  b2=<   0.000   0.314   0.000 >
                  b3=<   0.000   0.000   0.314 >
      lattice:    a=      20.000 b=     20.000 c=      20.000
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=      8000.0

      density cutoff= 30.000  fft= 50x 50x 50(    31335 waves     5222 per task)
      wavefnc cutoff= 15.000  fft= 50x 50x 50(    11060 waves     1843 per task)
      ewald summation: cut radius=    6.37  and  1
                        madelung= 1.76011888

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =    1000 (   10 inner  100 outer )





== Energy Calculation ==


          ============ Grassmann lmbfgs iteration ============
     >>>  ITERATION STARTED AT Mon Aug  9 16:36:17 2010  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.2041364256E+02   -0.12819E-07    0.65161E-10
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Mon Aug  9 16:36:17 2010  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=    7.00000  down=    5.00000 (real space)

 total     energy    :  -0.2041364256E+02 (   -0.10207E+02/ion)
 total orbital energy:  -0.4941470185E+01 (   -0.41179E+00/electron)
 hartree   energy    :   0.1678442005E+02 (    0.13987E+01/electron)
 exc-corr  energy    :  -0.4318698297E+01 (   -0.35989E+00/electron)
 ion-ion   energy    :  -0.1472877340E-01 (   -0.73644E-02/ion)

 kinetic (planewave) :   0.7524204595E+01 (    0.62702E+00/electron)
 V_local (planewave) :  -0.4501136349E+02 (   -0.37509E+01/electron)
 V_nl    (planewave) :   0.4622523346E+01 (    0.38521E+00/electron)
 V_Coul  (planewave) :   0.3356884011E+02 (    0.27974E+01/electron)
 V_xc.   (planewave) :  -0.5645674746E+01 (   -0.47047E+00/electron)
 Virial Coefficient  :  -0.1656743198E+01

 orbital energies:
    -0.2005521E+00 (  -5.457eV)
    -0.2005521E+00 (  -5.457eV)
    -0.3288997E+00 (  -8.950eV)    -0.2985391E+00 (  -8.124eV)
    -0.3288997E+00 (  -8.950eV)    -0.2985392E+00 (  -8.124eV)
    -0.3580914E+00 (  -9.744eV)    -0.3351687E+00 (  -9.120eV)
    -0.5637103E+00 ( -15.339eV)    -0.5251211E+00 ( -14.289eV)
    -0.7631793E+00 ( -20.767eV)    -0.7402175E+00 ( -20.143eV)

 Total PSPW energy   :  -0.2041364256E+02


=== Spin Contamination ===
 
 <Sexact^2> =    2.00000000000000     
 <S^2>      =    2.00296125582075     
 


== Center of Charge ==

spin up     (    0.0000,    0.0000,    0.0000 )
spin down   (    0.0000,    0.0000,    0.0000 )
     total  (    0.0000,    0.0000,    0.0000 )
ionic       (    0.0000,    0.0000,    0.0000 )
crystal     (    0.0000,    0.0000,    0.0000 )


== Crystal Dipole ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0000 au,       0.0000 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (    0.0000,    0.0000,    0.0000 ) au
|mu| =     0.0000 au,       0.0000 Debye


Translation force removed: (    0.00000    0.00000    0.00000)


          =============  Ion Gradients =================
 Ion Forces:
        1 S    (    0.00000    0.00001    0.00020 )
        2 S    (    0.00000   -0.00001   -0.00020 )
        C.O.M. (    0.00000    0.00000    0.00000 )
          ===============================================
          |F|       =   0.287703E-03
          |F|/nion  =   0.143852E-03
          max|Fatom|=   0.203437E-03 (   0.010eV/Angstrom)



 output psi filename:./perm/s2-pspw-energy.movecs


== Timing ==

cputime in seconds
  prologue    :   0.378664E+00
  main loop   :   0.189371E+00
  epilogue    :   0.166485E+00
  total       :   0.734520E+00
  cputime/step:   0.473427E-01       (       4 evalulations,       1 linesearches)


Time spent doing                        total          step
  FFTs                       :   0.993704E-02  0.248426E-02
  dot products               :   0.882381E-02  0.220595E-02
  geodesic                   :   0.707984E-02  0.176996E-02
  ffm_dgemm                  :   0.111580E-02  0.278951E-03
  fmf_dgemm                  :   0.641560E-02  0.160390E-02
  m_diagonalize              :   0.113009E-03  0.282524E-04
    - m_tredq                :   0.000000E+00  0.000000E+00
    - m_getdiags             :   0.000000E+00  0.000000E+00
    - m_tqliq                :   0.000000E+00  0.000000E+00
    - m_eigsrt               :   0.000000E+00  0.000000E+00
  exchange correlation       :   0.244567E-01  0.611418E-02
  local pseudopotentials     :   0.560045E-03  0.140011E-03
  non-local pseudopotentials :   0.128038E-01  0.320095E-02
  hartree potentials         :   0.800133E-03  0.200033E-03
  ion-ion interaction        :   0.813961E-03  0.203490E-03
  structure factors          :   0.721214E-03  0.180304E-03
  phase factors              :   0.691314E-05  0.172828E-05
  masking and packing        :   0.204079E-01  0.510199E-02
  queue fft                  :   0.977557E-01  0.244389E-01
  queue fft (serial)         :   0.462675E-01  0.115669E-01
  queue fft (message passing):   0.493447E-01  0.123362E-01
  HFX potential              :   0.000000E+00  0.000000E+00
  qmmm LJ                    :   0.000000E+00  0.000000E+00
  qmmm residual Q            :   0.000000E+00  0.000000E+00
 
     >>>  JOB COMPLETED     AT Mon Aug  9 16:36:17 2010  <<<

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    2     -20.41364256 -2.3D-08  0.00020  0.00020  0.00003  0.00005      9.7
                                     ok       ok       ok       ok  



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.89115    0.00020
 

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


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    2     -20.41364256 -2.3D-08  0.00020  0.00020  0.00003  0.00005      9.7
                                     ok       ok       ok       ok  



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.89115    0.00020
 
 
 
                         Geometry "geometry" -> "geometry"
                         ---------------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 S                   16.0000     0.00000000     0.00000000    -0.94557591
    2 S                   16.0000     0.00000000     0.00000000     0.94557591
 
      Atomic Mass 
      ----------- 
 
      S                 31.972070
 

 Effective nuclear repulsion energy (a.u.)      71.6332632931

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             D4h       
 Group number             28
 Group order              16
 No. of unique centers     1
 
      Symmetry unique atoms
 
     1
 
 
                Final and change from initial internal coordinates
                --------------------------------------------------
 


                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value       Change
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.89115    0.01115
 
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 S                |   1 S                |     3.57376  |     1.89115
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          1
 ==============================================================================




 Task  times  cpu:        4.2s     wall:        9.7s
 
 
                                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:    0        0        0        0        0        0        0        0     
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
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: 0 bytes
 



                                  ACKNOWLEDGEMENT
                                  ---------------

            Please use the following acknowledgement where appropriate 
            for results obtained with NWChem:

            High Performance Computational Chemistry Group, "NWChem, A
            Computational Chemistry Package for Parallel Computers, 
            Version 5.1.1" (2008), Pacific Northwest National Laboratory,
            Richland, Washington 99352-0999, USA.


                                     CITATION
                                     --------

          Please use the following citation when publishing results
          obtained with NWChem:

          E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
          M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
          J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
          R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
          M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 
          D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 
          K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 
          B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 
          X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 
          G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, 
          A. Wong, and Z. Zhang,
          "NWChem, A Computational Chemistry Package for Parallel Computers, 
          Version 5.1.1" (2008),
                      Pacific Northwest National Laboratory,
                      Richland, Washington 99352-0999, USA.



 Total times  cpu:        4.2s     wall:        9.7s
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	       236	        10
	current total bytes		         0	         0
	maximum total bytes		  16718008	   1403992
	maximum total K-bytes		     16719	      1404
	maximum total M-bytes		        17	         2
