
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:32 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

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  Restored <MBPT2> from ckpt_0zapt2.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_1zapt2
    restart_file  = ckpt_0zapt2.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.1593418777

  MBPT2:
    Function Parameters:
      value_accuracy    = 8.790490e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 8.790490e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: HO
        molecule<Molecule>: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.0000000000]
             2     H [    0.0000000000     0.0000000000     1.0000000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783

      GaussianBasisSet:
        nbasis = 6
        nshell = 3
        nprim  = 9
        name = "STO-3G"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 4
        nsocc = 1
        docc = [ 2 0 1 1 ]
        socc = [ 1 0 0 0 ]


           CPU Wall
mpqc:     0.03 0.03
  calc:   0.00 0.00
  input:  0.03 0.03

  End Time: Sun Jan  9 18:50:32 2005

