
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:20 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.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

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

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  iter     1 energy =  -73.6979060135 delta = 8.39848e-01
                   510 integrals
  iter     2 energy =  -74.1233026635 delta = 1.73142e-01
                   510 integrals
  iter     3 energy =  -74.1412022418 delta = 4.32738e-02
                   510 integrals
  iter     4 energy =  -74.1457333889 delta = 3.87065e-02
                   510 integrals
  iter     5 energy =  -74.1457877224 delta = 6.72488e-03
                   510 integrals
  iter     6 energy =  -74.1458062354 delta = 2.34209e-03
                   510 integrals
  iter     7 energy =  -74.1458063484 delta = 1.34780e-04
                   510 integrals
  iter     8 energy =  -74.1458063599 delta = 8.11183e-05
                   510 integrals
  iter     9 energy =  -74.1458063601 delta = 8.20546e-06
                   510 integrals
  iter    10 energy =  -74.1458063601 delta = 1.06641e-06
                   510 integrals
  iter    11 energy =  -74.1458063601 delta = 8.79092e-08
                   510 integrals
  iter    12 energy =  -74.1458063601 delta = 1.23255e-08

  HOMO is     3  A1 =  -0.237839
  LUMO is     4  A1 =   0.660770

  total scf energy =  -74.1458063601

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0220594896
       2   H   0.0000000000   0.0000000000  -0.0220594896
Value of the MolecularEnergy:  -74.1458063601


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0220594896
      4    0.0000000000
      5    0.0000000000
      6   -0.0220594896

  Function Parameters:
    value_accuracy    = 8.790490e-10 (1.000000e-08) (computed)
    gradient_accuracy = 8.790490e-08 (1.000000e-06) (computed)
    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 = 0.0000000000
    ndocc = 4
    nsocc = 1
    docc = [ 2 0 1 1 ]
    socc = [ 1 0 0 0 ]

                               CPU Wall
mpqc:                         0.10 0.13
  calc:                       0.06 0.09
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
    vector:                   0.05 0.08
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:20 2005

