
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       jpkenny@kenny-laptop
  Start Time: Tue Aug  9 08:18:08 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Initializing CCA framework with args: 
  --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/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 /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Using symmetric orthogonalization.
  n(basis):            11     2     7     4
  Maximum orthogonalization residual = 3.66509
  Minimum orthogonalization residual = 0.0352018
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = run/ccacints_scfccpvdzc2vopaquecints
    restart_file  = run/ccacints_scfccpvdzc2vopaquecints.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  nuclear repulsion energy =    9.1571164588

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  integral intermediate storage = 0 bytes
  integral cache = 31995200 bytes
                 31972 integrals
  iter     1 energy =  -74.7507108079 delta = 1.47156e-01
                 31972 integrals
  iter     2 energy =  -75.9752762810 delta = 6.29548e-02
                 31972 integrals
  iter     3 energy =  -76.0157255870 delta = 1.87598e-02
                 31972 integrals
  iter     4 energy =  -76.0251112236 delta = 7.46954e-03
                 31972 integrals
  iter     5 energy =  -76.0258526909 delta = 2.37050e-03
                 31972 integrals
  iter     6 energy =  -76.0258864380 delta = 5.94743e-04
                 31972 integrals
  iter     7 energy =  -76.0258881668 delta = 1.40949e-04
                 31972 integrals
  iter     8 energy =  -76.0258882358 delta = 2.74312e-05
                 31972 integrals
  iter     9 energy =  -76.0258882401 delta = 6.83550e-06
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 1.50522e-06

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Value of the MolecularEnergy:  -76.0258882403

  Function Parameters:
    value_accuracy    = 2.174657e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      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

  Electronic basis:
    GaussianBasisSet:
      nbasis = 24
      nshell = 11
      nprim  = 24
      name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.925308  3.750181  5.167448  0.007678
      2    H    0.462654  0.532533  0.004813
      3    H    0.462654  0.532533  0.004813

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

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

  The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2vopaquecints.in" were ignored:
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    3.65 4.20
  NAO:                   0.04 0.04
  calc:                  2.89 3.07
    vector:              2.89 3.07
      density:           0.01 0.01
      evals:             0.01 0.01
      extrap:            0.04 0.03
      fock:              2.22 2.31
        accum:           0.00 0.00
        ao_gmat:         2.12 2.21
          start thread:  2.12 2.21
          stop thread:   0.00 0.00
        init pmax:       0.00 0.00
        local data:      0.00 0.00
        setup:           0.05 0.05
        sum:             0.00 0.00
        symm:            0.05 0.05
  input:                 0.71 1.08

  End Time: Tue Aug  9 08:18:12 2005

