
                    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 14:04:07 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.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.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

  Projecting guess wavefunction into the present basis set

      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

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

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

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = methods_hsoshf
    restart_file  = methods_hsoshf.ckpt
    restart       = yes
    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

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8382607052 delta = 7.18094e-02
  iter     2 energy =  -38.9068437490 delta = 1.66394e-02
  iter     3 energy =  -38.9116477440 delta = 3.60591e-03
  iter     4 energy =  -38.9122675417 delta = 1.28951e-03
  iter     5 energy =  -38.9124039937 delta = 7.21310e-04
  iter     6 energy =  -38.9124129060 delta = 1.98223e-04
  iter     7 energy =  -38.9124134472 delta = 6.08712e-05
  iter     8 energy =  -38.9124134958 delta = 1.77139e-05
  iter     9 energy =  -38.9124135015 delta = 5.85094e-06
  iter    10 energy =  -38.9124135024 delta = 3.07326e-06
  iter    11 energy =  -38.9124135024 delta = 1.08501e-06
  iter    12 energy =  -38.9124135024 delta = 2.61109e-07
  iter    13 energy =  -38.9124135024 delta = 9.27811e-08
  iter    14 energy =  -38.9124135024 delta = 3.07395e-08

  HOMO is     1  B1 =  -0.107449
  LUMO is     4  A1 =   0.174298

  total scf energy =  -38.9124135024

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

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0695083449
       2   H  -0.0000000000  -0.0104907699   0.0347541724
       3   H  -0.0000000000   0.0104907699   0.0347541724

  Value of the MolecularEnergy:  -38.9124135024


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0695083449
      4   -0.0000000000
      5   -0.0104907699
      6    0.0347541724
      7   -0.0000000000
      8    0.0104907699
      9    0.0347541724

  Function Parameters:
    value_accuracy    = 7.358347e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.358347e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    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

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  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 ]

                               CPU Wall
mpqc:                         0.99 1.02
  calc:                       0.72 0.75
    compute gradient:         0.22 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.21
    vector:                   0.50 0.50
      density:                0.00 0.01
      evals:                  0.02 0.02
      extrap:                 0.04 0.03
      fock:                   0.41 0.42
        start thread:         0.16 0.15
        stop thread:          0.00 0.02
  input:                      0.27 0.26
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:04:08 2002

