
                    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 06:33:17 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_h2ouhfb6311gssc2v
    restart_file  = uscf_h2ouhfb6311gssc2v.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
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000218405554
  iter     1 energy =  -75.7200144873 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000208549340
  iter     2 energy =  -76.0767354722 delta = 4.33625e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009184556
  iter     3 energy =  -76.0816943044 delta = 8.61727e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007120436
  iter     4 energy =  -76.0865915522 delta = 3.70761e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004356395
  iter     5 energy =  -76.0867427571 delta = 5.66200e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004361302
  iter     6 energy =  -76.0867762215 delta = 2.63320e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000547022
  iter     7 energy =  -76.0867787090 delta = 8.14919e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546991
  iter     8 energy =  -76.0867787829 delta = 2.37597e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000546842
  iter     9 energy =  -76.0867787944 delta = 9.12707e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546852
  iter    10 energy =  -76.0867787965 delta = 3.97779e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546862
  iter    11 energy =  -76.0867788029 delta = 1.75130e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000546861
  iter    12 energy =  -76.0867788030 delta = 7.63473e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546867
  iter    13 energy =  -76.0867788030 delta = 3.23385e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546865
  iter    14 energy =  -76.0867788030 delta = 1.45793e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    15 energy =  -76.0867788030 delta = 6.60897e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    16 energy =  -76.0867788030 delta = 2.90495e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000546864
  iter    17 energy =  -76.0867788030 delta = 1.31219e-08

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

  total scf energy =  -76.0867788030

  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 = 0.000000547110
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350394332
       2   H  -0.0093775686  -0.0000000000   0.0175197166
       3   H   0.0093775686  -0.0000000000   0.0175197166

  Value of the MolecularEnergy:  -76.0867788030


  Gradient of the MolecularEnergy:
      1    0.0296090198
      2   -0.0039012299

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.570662e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.570662e-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   -0.866941  3.738858  5.121890  0.006192
        2    H    0.433470  0.563735  0.002795
        3    H    0.433470  0.563735  0.002795

    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 ]

    Functional:
      Standard Density Functional: HFB
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         37.71 60.66
  NAO:                         0.03  0.03
  calc:                       37.41 60.33
    compute gradient:         11.46 16.27
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.42 16.23
        grad:                 11.42 16.23
          integrate:          11.01 15.76
          two-body:            0.19  0.22
    vector:                   25.94 44.06
      density:                 0.00  0.01
      evals:                   0.03  0.03
      extrap:                  0.07  0.05
      fock:                   25.56 43.69
        integrate:            24.79 42.85
        start thread:          0.20  0.24
        stop thread:           0.00  0.02
  input:                       0.27  0.29
    vector:                    0.08  0.10
      density:                 0.00  0.01
      evals:                   0.01  0.01
      extrap:                  0.01  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.01
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:34:18 2002

