
                    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 06:25:24 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.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

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

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      <S^2>exact = 2.000000
      <S^2>      = 2.000000

      total scf energy =   -0.9331636991

  Using symmetric orthogonalization.
  n(SO):             1     0     0     0     0     1     0     0
  Maximum orthogonalization residual = 1
  Minimum orthogonalization residual = 1
  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_dh2uhfg96sto3gd2h
    restart_file  = uscf_dh2uhfg96sto3gd2h.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 = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000001622061
  iter     1 energy =   -0.9291462761 delta = 8.16497e-01

  <S^2>exact = 2.000000
  <S^2>      = 2.000000

  total scf energy =   -0.9291462761

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

  Initializing ShellExtent
    nshell = 2
    ncell = 56347
    ave nsh/cell = 0.485509
    max nsh/cell = 1
  Total integration points = 30362
  Integrated electron density error = -0.000000074600
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000110
       2   H   0.0000000000   0.0000000000   0.0000000110

  Value of the MolecularEnergy:   -0.9291462761


  Gradient of the MolecularEnergy:
      1   -0.0000000110

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
      gradient_accuracy = 0.000000e+00 (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: H2
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 2
      nshell = 2
      nprim  = 6
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         0.58 0.61
  NAO:                        0.01 0.01
  calc:                       0.43 0.46
    compute gradient:         0.29 0.31
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.29 0.30
        grad:                 0.29 0.30
          integrate:          0.16 0.18
          two-body:           0.01 0.00
    vector:                   0.14 0.14
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        integrate:            0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.14 0.15
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:25:25 2002

