
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:28 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 <CLHF> from ckpt_0clscf.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_1clscf
    restart_file  = ckpt_0clscf.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.9607024819


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

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842550
       2   H  -0.0120904584  -0.0000000000   0.0364921275
       3   H   0.0120904584  -0.0000000000   0.0364921275

  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0729842550
      4   -0.0120904584
      5   -0.0000000000
      6    0.0364921275
      7    0.0120904584
      8   -0.0000000000
      9    0.0364921275

  Function Parameters:
    value_accuracy    = 3.528193e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.528193e-08 (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     0.3693729400]
         2     H [    0.7839759000     0.0000000000    -0.1846864700]
         3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

                               CPU Wall
mpqc:                         0.04 0.04
  calc:                       0.01 0.01
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:28 2005

