
                    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 13:47:01 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.

      HSOSSCF::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
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::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

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      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 = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = hsosscf_h2ohsosb3lyp6311gssc2v
    restart_file  = hsosscf_h2ohsosb3lyp6311gssc2v.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 = -0.000222256206
  iter     1 energy =  -76.0909756662 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000010296231
  iter     2 energy =  -76.4372070824 delta = 4.02150e-02
  Total integration points = 11317
  Integrated electron density error = -0.000009079173
  iter     3 energy =  -76.4452229943 delta = 6.64387e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004390877
  iter     4 energy =  -76.4462499960 delta = 2.67950e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004401652
  iter     5 energy =  -76.4466722481 delta = 9.43404e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004411588
  iter     6 energy =  -76.4466981888 delta = 3.45136e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536328
  iter     7 energy =  -76.4467005369 delta = 1.15989e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000536298
  iter     8 energy =  -76.4467008251 delta = 4.51743e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536316
  iter     9 energy =  -76.4467008746 delta = 1.82953e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000536301
  iter    10 energy =  -76.4467008833 delta = 7.73510e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536303
  iter    11 energy =  -76.4467008845 delta = 2.94480e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536304
  iter    12 energy =  -76.4467008847 delta = 1.17228e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000536307
  iter    13 energy =  -76.4467008847 delta = 4.57394e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536307
  iter    14 energy =  -76.4467008847 delta = 1.72885e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter    15 energy =  -76.4467008847 delta = 6.47331e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000536308
  iter    16 energy =  -76.4467008847 delta = 2.61761e-08

  HOMO is     1  B2 =  -0.297829
  LUMO is     4  A1 =   0.030074

  total scf energy =  -76.4467008847

  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 = 0.000000536492
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0122655069
       2   H   0.0055173297  -0.0000000000   0.0061327535
       3   H  -0.0055173297  -0.0000000000   0.0061327535

  Value of the MolecularEnergy:  -76.4467008847


  Gradient of the MolecularEnergy:
      1    0.0085520080
      2    0.0122320077

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.425126e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.425126e-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   -0.891485  3.739077  5.145773  0.006636
        2    H    0.445743  0.551395  0.002862
        3    H    0.445743  0.551395  0.002862

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

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         39.69 55.55
  NAO:                         0.03  0.03
  calc:                       39.39 55.25
    compute gradient:         11.53 14.28
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.49 14.24
        grad:                 11.49 14.23
          integrate:          11.07 13.79
          two-body:            0.18  0.21
    vector:                   27.86 40.97
      density:                 0.02  0.01
      evals:                   0.04  0.03
      extrap:                  0.02  0.04
      fock:                   27.51 40.64
        integrate:            26.78 39.89
        start thread:          0.17  0.17
        stop thread:           0.00  0.02
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:47:57 2002

