
                    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 06:30:48 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_h2oubp866311gssc2v
    restart_file  = uscf_h2oubp866311gssc2v.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 =  -76.0889845827 delta = 9.87876e-02
  Total integration points = 4049
  Integrated electron density error = -0.000211135403
  iter     2 energy =  -76.4375491814 delta = 4.18065e-02
  Total integration points = 11317
  Integrated electron density error = -0.000008884379
  iter     3 energy =  -76.4439158914 delta = 7.71312e-03
  Total integration points = 11317
  Integrated electron density error = -0.000007052561
  iter     4 energy =  -76.4459216599 delta = 3.25982e-03
  Total integration points = 24639
  Integrated electron density error = -0.000004415632
  iter     5 energy =  -76.4464227079 delta = 9.16644e-04
  Total integration points = 24639
  Integrated electron density error = -0.000004413210
  iter     6 energy =  -76.4464702876 delta = 3.56004e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000540144
  iter     7 energy =  -76.4464771329 delta = 9.45763e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539952
  iter     8 energy =  -76.4464772696 delta = 3.13798e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000540008
  iter     9 energy =  -76.4464772925 delta = 1.28033e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000539961
  iter    10 energy =  -76.4464772965 delta = 5.22674e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539980
  iter    11 energy =  -76.4464773076 delta = 2.25945e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000539982
  iter    12 energy =  -76.4464773078 delta = 9.04464e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539983
  iter    13 energy =  -76.4464773078 delta = 3.77583e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539985
  iter    14 energy =  -76.4464773078 delta = 1.66499e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    15 energy =  -76.4464773078 delta = 7.16195e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    16 energy =  -76.4464773078 delta = 3.02720e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000539984
  iter    17 energy =  -76.4464773078 delta = 1.30598e-08

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

  total scf energy =  -76.4464773078

  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 = 0.000000540124
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0226204337
       2   H  -0.0009809624  -0.0000000000   0.0113102168
       3   H   0.0009809624  -0.0000000000   0.0113102169

  Value of the MolecularEnergy:  -76.4464773078


  Gradient of the MolecularEnergy:
      1    0.0180698090
      2    0.0053201404

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.537499e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.537499e-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   -0.888617  3.740908  5.141282  0.006427
        2    H    0.444308  0.552679  0.003013
        3    H    0.444308  0.552679  0.003013

    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: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         40.78 57.61
  NAO:                         0.03  0.03
  calc:                       40.47 57.29
    compute gradient:         11.55 14.22
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.51 14.18
        grad:                 11.51 14.18
          integrate:          11.07 13.73
          two-body:            0.20  0.21
    vector:                   28.92 43.08
      density:                 0.00  0.01
      evals:                   0.03  0.03
      extrap:                  0.08  0.05
      fock:                   28.53 42.72
        integrate:            27.77 41.92
        start thread:          0.18  0.19
        stop thread:           0.00  0.01
  input:                       0.28  0.28
    vector:                    0.10  0.10
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.08  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:31:46 2002

