
                    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 14:04:00 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.
  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.

      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 = 7967676 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 symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = methods_clks_xa
    restart_file  = methods_clks_xa.ckpt
    restart       = yes
    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 = 1.57949
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

  Total integration points = 4049
  Integrated electron density error = -0.000245176044
  iter     1 energy =  -75.2425019755 delta = 9.87174e-02
  Total integration points = 11317
  Integrated electron density error = -0.000005093384
  iter     2 energy =  -75.6107076037 delta = 4.98457e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011628502
  iter     3 energy =  -75.5997961403 delta = 1.39909e-02
  Total integration points = 11317
  Integrated electron density error = -0.000007816705
  iter     4 energy =  -75.6241546528 delta = 7.98077e-03
  Total integration points = 46071
  Integrated electron density error = 0.000000615254
  iter     5 energy =  -75.6245368270 delta = 8.66972e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000615003
  iter     6 energy =  -75.6245470665 delta = 1.46251e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000614817
  iter     7 energy =  -75.6245470982 delta = 9.36997e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000614827
  iter     8 energy =  -75.6245471006 delta = 2.39263e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000614830
  iter     9 energy =  -75.6245471006 delta = 8.02171e-08

  HOMO is     1  B2 =  -0.206562
  LUMO is     4  A1 =   0.039300

  total scf energy =  -75.6245471006

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57949
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000615146
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0277402889
       2   H  -0.0074706311   0.0000000000   0.0138701445
       3   H   0.0074706311  -0.0000000000   0.0138701445

  Value of the MolecularEnergy:  -75.6245471006


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3   -0.0277402889
      4   -0.0074706311
      5    0.0000000000
      6    0.0138701445
      7    0.0074706311
      8   -0.0000000000
      9    0.0138701445

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.086425e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.086425e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      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

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    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:
      XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.97 6.69
  calc:                       5.76 6.47
    compute gradient:         2.28 2.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.25 2.56
        grad:                 2.25 2.56
          integrate:          1.81 2.12
          two-body:           0.20 0.20
            contribution:     0.09 0.10
              start thread:   0.09 0.08
              stop thread:    0.00 0.02
            setup:            0.11 0.10
    vector:                   3.48 3.88
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   3.19 3.60
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.95 3.32
        local data:           0.00 0.00
        setup:                0.03 0.03
        start thread:         0.09 0.11
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.04 0.04
  input:                      0.21 0.22
    vector:                   0.03 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 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 14:04:07 2002

