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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:36:08 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.

      USCF::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
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  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

      <S^2>exact = 0.000000
      <S^2>      = 0.000000

      total scf energy =  -74.9607024827

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

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_h2ouhfsto3gc2v
    restart_file  = uscf_h2ouhfsto3gc2v.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

  nuclear repulsion energy =    9.1571164588

  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
  iter     2 energy =  -74.9607024827 delta = 1.07402e-07
  iter     3 energy =  -74.9607024827 delta = 6.52020e-08
  iter     4 energy =  -74.9607024827 delta = 3.45992e-08

  <S^2>exact = 0.000000
  <S^2>      = 0.000000

  total scf energy =  -74.9607024827

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842477
       2   H  -0.0120904562  -0.0000000000   0.0364921239
       3   H   0.0120904562  -0.0000000000   0.0364921239

  Value of the MolecularEnergy:  -74.9607024827


  Gradient of the MolecularEnergy:
      1    0.0601402085
      2    0.0033737908

  Function Parameters:
    value_accuracy    = 6.997387e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.997387e-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   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

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

  UnrestrictedSCF Parameters:
    charge = 0.0000000000
    nalpha = 5
    nbeta = 5
    alpha = [ 3 0 1 1 ]
    beta  = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.30 0.33
  NAO:                        0.01 0.01
  calc:                       0.07 0.09
    compute gradient:         0.03 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.02 0.03
    vector:                   0.04 0.05
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.22 0.24
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.02 0.02
      fock:                   0.03 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:36:08 2002

