
                    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 06:33:16 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.

      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

  Projecting guess wavefunction into the present basis set

      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

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 4.99569

      Projecting the guess density.

        The number of electrons in the guess density = 5
        The number of electrons in the projected density = 4.99569

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

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_h2ouhf6311gssc2v
    restart_file  = uscf_h2ouhf6311gssc2v.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 =  -75.7283927164 delta = 9.87876e-02
  iter     2 energy =  -76.0230743661 delta = 3.28226e-02
  iter     3 energy =  -76.0415239722 delta = 7.48692e-03
  iter     4 energy =  -76.0449076260 delta = 3.22181e-03
  iter     5 energy =  -76.0455900495 delta = 1.64950e-03
  iter     6 energy =  -76.0456661211 delta = 6.01534e-04
  iter     7 energy =  -76.0456756559 delta = 2.40653e-04
  iter     8 energy =  -76.0456768694 delta = 8.18887e-05
  iter     9 energy =  -76.0456770845 delta = 3.48302e-05
  iter    10 energy =  -76.0456771108 delta = 1.27246e-05
  iter    11 energy =  -76.0456769890 delta = 4.12288e-06
  iter    12 energy =  -76.0456769891 delta = 1.31111e-06
  iter    13 energy =  -76.0456769892 delta = 2.58102e-07
  iter    14 energy =  -76.0456769892 delta = 8.76623e-08
  iter    15 energy =  -76.0456769892 delta = 1.39838e-08
  iter    16 energy =  -76.0456769892 delta = 1.00751e-08

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

  total scf energy =  -76.0456769892

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0142374495
       2   H   0.0231235977  -0.0000000000  -0.0071187248
       3   H  -0.0231235977  -0.0000000000  -0.0071187248

  Value of the MolecularEnergy:  -76.0456769892


  Gradient of the MolecularEnergy:
      1   -0.0160090252
      2    0.0314279268

  Function Parameters:
    value_accuracy    = 2.665935e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.665935e-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 = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

  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:                         1.14 1.19
  NAO:                        0.03 0.03
  calc:                       0.83 0.87
    compute gradient:         0.23 0.27
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.19 0.23
    vector:                   0.59 0.60
      density:                0.01 0.01
      evals:                  0.02 0.03
      extrap:                 0.03 0.04
      fock:                   0.48 0.49
        start thread:         0.20 0.20
        stop thread:          0.00 0.00
  input:                      0.28 0.29
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.05 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:33:17 2002

