
                    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 13:11:36 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.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = clscf_h2obp86sto3gc1
    restart_file  = clscf_h2obp86sto3gc1.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
  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

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

      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

  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133309377
  iter     1 energy =  -75.3072738707 delta = 7.72168e-01
  Total integration points = 11317
  Integrated electron density error = 0.000020134310
  iter     2 energy =  -75.3078962130 delta = 1.99830e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020266379
  iter     3 energy =  -75.3079074224 delta = 5.39867e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020212067
  iter     4 energy =  -75.3079346016 delta = 2.22509e-03
  Total integration points = 46071
  Integrated electron density error = 0.000001555476
  iter     5 energy =  -75.3079369476 delta = 3.37492e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555477
  iter     6 energy =  -75.3079369477 delta = 4.61910e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     7 energy =  -75.3079369477 delta = 6.47764e-08

  HOMO is     5   A =  -0.067350
  LUMO is     6   A =   0.296418

  total scf energy =  -75.3079369477

  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 = 0.000001555634
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582470
       2   H  -0.0442868486  -0.0000000000   0.0640791235
       3   H   0.0442868487   0.0000000000   0.0640791235

  Value of the MolecularEnergy:  -75.3079369477


  Gradient of the MolecularEnergy:
      1    0.1103535759
      2   -0.0297023154

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.464897e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.464897e-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 = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.398499  3.753951  4.644547
        2    H    0.199249  0.800751
        3    H    0.199249  0.800751

    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: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2obp86sto3gc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.51 4.12
  NAO:                        0.00 0.00
  calc:                       3.37 3.98
    compute gradient:         1.45 1.71
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  1.44 1.70
        grad:                 1.44 1.70
          integrate:          1.29 1.54
          two-body:           0.02 0.03
            contribution:     0.00 0.01
              start thread:   0.00 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.02
    vector:                   1.92 2.27
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   1.74 2.10
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.74 2.09
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 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:                      0.13 0.13

  End Time: Sat Apr  6 13:11:40 2002

