
                    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 14:14:42 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/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_h2ohfs6311ppgssc2vt1gs
    restart_file  = orthog_h2ohfs6311ppgssc2vt1gs.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 = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000265090581
  iter     1 energy =  -74.8462050272 delta = 8.45371e-02
  Total integration points = 11317
  Integrated electron density error = -0.000048130932
  iter     2 energy =  -75.1713120168 delta = 4.01076e-02
  Total integration points = 11317
  Integrated electron density error = -0.000020917885
  iter     3 energy =  -75.0604527332 delta = 2.23051e-02
  Total integration points = 11317
  Integrated electron density error = -0.000022800850
  iter     4 energy =  -75.2296985577 delta = 1.12989e-02
  Total integration points = 24639
  Integrated electron density error = -0.000010381062
  iter     5 energy =  -75.2341554605 delta = 2.40616e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000563306
  iter     6 energy =  -75.2341563737 delta = 8.50034e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000563430
  iter     7 energy =  -75.2341565386 delta = 1.58145e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000565673
  iter     8 energy =  -75.2341565384 delta = 1.11660e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000565682
  iter     9 energy =  -75.2341565386 delta = 6.05368e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000565709
  iter    10 energy =  -75.2341565387 delta = 1.10039e-07

  HOMO is     1  B2 =  -0.222403
  LUMO is     4  A1 =  -0.008697

  total scf energy =  -75.2341565387

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

  Initializing ShellExtent
    nshell = 16
    ncell = 238144
    ave nsh/cell = 1.59663
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000541243
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0382244588
       2   H  -0.0197333945   0.0000000000   0.0191122294
       3   H   0.0197333945  -0.0000000000   0.0191122294

  Value of the MolecularEnergy:  -75.2341565387


  Gradient of the MolecularEnergy:
      1    0.0341249854
      2   -0.0191692662

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.096201e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.096201e-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     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.947466  3.732487  5.208488  0.006491
        2    H    0.473733  0.523091  0.003176
        3    H    0.473733  0.523091  0.003176

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "orthog_h2ohfs6311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU  Wall
mpqc:                         9.35 10.05
  NAO:                        0.04  0.04
  calc:                       9.11  9.80
    compute gradient:         3.50  3.88
      nuc rep:                0.00  0.00
      one electron gradient:  0.03  0.03
      overlap gradient:       0.02  0.01
      two electron gradient:  3.45  3.84
        grad:                 3.45  3.83
          integrate:          2.20  2.55
          two-body:           0.26  0.29
            contribution:     0.14  0.17
              start thread:   0.14  0.14
              stop thread:    0.00  0.03
            setup:            0.12  0.13
    vector:                   5.60  5.92
      density:                0.01  0.00
      evals:                  0.01  0.01
      extrap:                 0.02  0.02
      fock:                   4.57  4.89
        accum:                0.00  0.00
        init pmax:            0.00  0.00
        integrate:            4.12  4.43
        local data:           0.01  0.00
        setup:                0.04  0.05
        start thread:         0.26  0.22
        stop thread:          0.00  0.02
        sum:                  0.00  0.00
        symm:                 0.05  0.06
  input:                      0.20  0.20
    vector:                   0.04  0.04
      density:                0.01  0.00
      evals:                  0.01  0.00
      extrap:                 0.01  0.01
      fock:                   0.01  0.02
        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  0.01
        sum:                  0.00  0.00
        symm:                 0.01  0.01

  End Time: Sat Apr  6 14:14:53 2002

