
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:52 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.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 23

  Molecular formula H2Si

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_sih2scf321gsc2v
    restart_file  = basis2_sih2scf321gsc2v.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

  integral intermediate storage = 112301 bytes
  integral cache = 31883283 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     4     6
        Maximum orthogonalization residual = 4.27434
        Minimum orthogonalization residual = 0.0142302
        The number of electrons in the projected density = 15.9649

  nuclear repulsion energy =   10.0729498809

                 38995 integrals
  iter     1 energy = -288.3718684530 delta = 2.95025e-01
                 39020 integrals
  iter     2 energy = -288.5551869929 delta = 6.27870e-02
                 38949 integrals
  iter     3 energy = -288.5599608925 delta = 8.39222e-03
                 39024 integrals
  iter     4 energy = -288.5602548347 delta = 2.89027e-03
                 38947 integrals
  iter     5 energy = -288.5602692177 delta = 6.84288e-04
                 39024 integrals
  iter     6 energy = -288.5602698590 delta = 1.53242e-04
                 38925 integrals
  iter     7 energy = -288.5602698748 delta = 2.62469e-05
                 39024 integrals
  iter     8 energy = -288.5602698764 delta = 2.44803e-06
                 38957 integrals
  iter     9 energy = -288.5602698765 delta = 7.80589e-07
                 39024 integrals
  iter    10 energy = -288.5602698764 delta = 9.21967e-08

  HOMO is     5  A1 =  -0.333417
  LUMO is     2  B1 =   0.011892

  total scf energy = -288.5602698764

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

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0000012204
       2   H   0.0000000000  -0.0006452982   0.0000006102
       3   H   0.0000000000   0.0006452982   0.0000006102
Value of the MolecularEnergy: -288.5602698764


  Gradient of the MolecularEnergy:
      1    0.0002588725
      2    0.0013988293

  Function Parameters:
    value_accuracy    = 5.423049e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.423049e-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: H2Si
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-H

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

  GaussianBasisSet:
    nbasis = 23
    nshell = 9
    nprim  = 16
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.673558  5.666587  7.633377  0.026478
      2    H   -0.336779  1.336779
      3    H   -0.336779  1.336779

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scf321gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.21 0.21
  NAO:                        0.01 0.01
  calc:                       0.16 0.15
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.02
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.02 0.01
    vector:                   0.13 0.12
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.01 0.01
      fock:                   0.04 0.06
        accum:                0.00 0.00
        ao_gmat:              0.04 0.02
          start thread:       0.04 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
      vector:                 0.03 0.03
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            start thread:     0.00 0.01
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.01 0.00
          sum:                0.00 0.00
          symm:               0.01 0.01
  input:                      0.04 0.05

  End Time: Sun Jan  9 18:48:52 2005

