
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:51:31 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = hsosscf_h2ohsosblypsto3gc2v
    restart_file  = hsosscf_h2ohsosblypsto3gc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309385
  iter     1 energy =  -75.2742148281 delta = 7.73012e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020219586
  iter     2 energy =  -75.2748214862 delta = 1.37470e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020214759
  iter     3 energy =  -75.2748557315 delta = 3.27208e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000616679
  iter     4 energy =  -75.2748526290 delta = 1.26705e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000617382
  iter     5 energy =  -75.2748530376 delta = 2.93095e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555319
  iter     6 energy =  -75.2748560588 delta = 8.17690e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555325
  iter     7 energy =  -75.2748560608 delta = 2.50840e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555327
  iter     8 energy =  -75.2748560611 delta = 8.43704e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter     9 energy =  -75.2748560611 delta = 2.86257e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    10 energy =  -75.2748560611 delta = 1.01955e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    11 energy =  -75.2748560611 delta = 3.64281e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    12 energy =  -75.2748560611 delta = 1.30837e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    13 energy =  -75.2748560611 delta = 4.74543e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555320
  iter    14 energy =  -75.2748560611 delta = 1.66764e-08

  HOMO is     1  B2 =  -0.062307
  LUMO is     4  A1 =   0.298766

  total scf energy =  -75.2748560611

  SCF::compute: gradient accuracy = 1.0000000e-06

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555486
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1311971165
       2   H  -0.0473013330   0.0000000000   0.0655985583
       3   H   0.0473013330   0.0000000000   0.0655985583

  Value of the MolecularEnergy:  -75.2748560611


  Gradient of the MolecularEnergy:
      1    0.1133748782
      2   -0.0334419361

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.232287e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.232287e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      Molecular formula: H2O
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.393368  3.753250  4.640118
        2    H    0.196684  0.803316
        3    H    0.196684  0.803316

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: BLYP
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         6.78 8.38
  NAO:                        0.00 0.01
  calc:                       6.53 8.14
    compute gradient:         1.43 1.72
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.42 1.71
        grad:                 1.42 1.71
          integrate:          1.26 1.55
          two-body:           0.03 0.03
    vector:                   5.10 6.41
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   4.92 6.23
        integrate:            4.74 6.07
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.08 0.09
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.05 0.05
        start thread:         0.01 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:51:39 2002

