
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:43:48 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.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 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.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  Using guess wavefunction as starting vector

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

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = hsosscf_ch2hsoshfksto3gc2v
    restart_file  = hsosscf_ch2hsoshfksto3gc2v.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 = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000113103054
  iter     1 energy =  -38.4176560765 delta = 5.75406e-01
  Total integration points = 46071
  Integrated electron density error = -0.000000056406
  iter     2 energy =  -38.4176560765 delta = 1.28569e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000056406
  iter     3 energy =  -38.4176560765 delta = 5.51278e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056406
  iter     4 energy =  -38.4176560765 delta = 1.10047e-08

  HOMO is     1  B1 =   0.003112
  LUMO is     2  B2 =   0.704260

  total scf energy =  -38.4176560765

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

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056476
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0721878861
       2   H  -0.0000000000  -0.0137045994   0.0360939431
       3   H  -0.0000000000   0.0137045994   0.0360939431

  Value of the MolecularEnergy:  -38.4176560765


  Gradient of the MolecularEnergy:
      1    0.0528260964
      2   -0.0578967578

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.087213e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.087213e-07 (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: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

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

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.086795  3.230492  2.682713
        2    H   -0.043398  1.043398
        3    H   -0.043398  1.043398

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

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.81 2.02
  NAO:                        0.01 0.01
  calc:                       1.57 1.78
    compute gradient:         0.77 0.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.76 0.88
        grad:                 0.76 0.88
          integrate:          0.57 0.69
          two-body:           0.02 0.03
    vector:                   0.80 0.89
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.62 0.72
        integrate:            0.60 0.67
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.23
    vector:                   0.10 0.09
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.06 0.05
        start thread:         0.02 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:43:50 2002

