
                    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 13:16:43 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/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = clscf_h2opw916311gssc1
    restart_file  = clscf_h2opw916311gssc1.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 = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222255377
  iter     1 energy =  -76.0596543919 delta = 9.87360e-02
  Total integration points = 11317
  Integrated electron density error = -0.000004930072
  iter     2 energy =  -76.4034596399 delta = 4.80001e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010983737
  iter     3 energy =  -76.3928234738 delta = 1.36185e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007384901
  iter     4 energy =  -76.4168203766 delta = 7.75463e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000540750
  iter     5 energy =  -76.4170717719 delta = 7.47534e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540442
  iter     6 energy =  -76.4170823554 delta = 1.43252e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540289
  iter     7 energy =  -76.4170823612 delta = 5.36401e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000540292
  iter     8 energy =  -76.4170823614 delta = 8.72160e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter     9 energy =  -76.4170823614 delta = 1.71218e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000540294
  iter    10 energy =  -76.4170823614 delta = 1.50654e-08

  HOMO is     5   A =  -0.238037
  LUMO is     6   A =   0.009607

  total scf energy =  -76.4170823614

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000540562
  Total Gradient:
       1   O  -0.0000000000   0.0000000010  -0.0204694277
       2   H   0.0006454399  -0.0000000005   0.0102347138
       3   H  -0.0006454399  -0.0000000005   0.0102347138

  Value of the MolecularEnergy:  -76.4170823614


  Gradient of the MolecularEnergy:
      1    0.0160357390
      2    0.0071832150

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.395473e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.395473e-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 = c1
        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 = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.888367  3.740576  5.141340  0.006451
        2    H    0.444183  0.552769  0.003048
        3    H    0.444183  0.552769  0.003048

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 5 ]

    Functional:
      Standard Density Functional: PW91
      Sum of Functionals:
        +1.0000000000000000
          Object of type PW91XFunctional
        +1.0000000000000000
          Object of type PW91CFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2opw916311gssc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         26.21 32.83
  NAO:                         0.01  0.01
  calc:                       26.06 32.67
    compute gradient:         11.60 14.01
      nuc rep:                 0.00  0.00
      one electron gradient:   0.02  0.02
      overlap gradient:        0.00  0.01
      two electron gradient:  11.58 13.98
        grad:                 11.58 13.98
          integrate:          11.09 13.46
          two-body:            0.26  0.29
            contribution:      0.15  0.19
              start thread:    0.15  0.15
              stop thread:     0.00  0.04
            setup:             0.11  0.10
    vector:                   14.46 18.66
      density:                 0.01  0.00
      evals:                   0.00  0.02
      extrap:                  0.04  0.02
      fock:                   14.11 18.33
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            13.91 18.10
        local data:            0.00  0.00
        setup:                 0.00  0.00
        start thread:          0.17  0.19
        stop thread:           0.00  0.03
        sum:                   0.00  0.00
        symm:                  0.01  0.00
      vector:                  0.03  0.02
        density:               0.00  0.00
        evals:                 0.00  0.00
        extrap:                0.00  0.00
        fock:                  0.02  0.01
          accum:               0.00  0.00
          ao_gmat:             0.02  0.01
            start thread:      0.01  0.00
            stop thread:       0.00  0.00
          init pmax:           0.00  0.00
          local data:          0.00  0.00
          setup:               0.00  0.00
          sum:                 0.00  0.00
          symm:                0.00  0.00
  input:                       0.14  0.14

  End Time: Sat Apr  6 13:17:16 2002

