
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:58 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/aug-cc-pvdz.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 = 45

  Molecular formula H2Si

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_sih2scfaugccpvdzc2v
    restart_file  = basis2_sih2scfaugccpvdzc2v.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 = 266587 bytes
  integral cache = 31716853 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):            20     4     8    13
        Maximum orthogonalization residual = 5.52227
        Minimum orthogonalization residual = 0.00137417
        The number of electrons in the projected density = 15.9716

  nuclear repulsion energy =   10.0729498809

                353494 integrals
  iter     1 energy = -289.8559505194 delta = 1.49482e-01
                353575 integrals
  iter     2 energy = -290.0134016672 delta = 3.92936e-02
                353575 integrals
  iter     3 energy = -290.0186930542 delta = 9.55794e-03
                353575 integrals
  iter     4 energy = -290.0190682980 delta = 3.68376e-03
                353575 integrals
  iter     5 energy = -290.0191209397 delta = 1.85133e-03
                353575 integrals
  iter     6 energy = -290.0191217525 delta = 1.07855e-04
                353575 integrals
  iter     7 energy = -290.0191218404 delta = 3.84930e-05
                353575 integrals
  iter     8 energy = -290.0191218428 delta = 4.37113e-06
                353575 integrals
  iter     9 energy = -290.0191218429 delta = 7.46538e-07
                353575 integrals
  iter    10 energy = -290.0191218429 delta = 1.31133e-07
                353575 integrals
  iter    11 energy = -290.0191218429 delta = 1.51108e-08

  HOMO is     5  A1 =  -0.335250
  LUMO is     2  B1 =  -0.003242

  total scf energy = -290.0191218429

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

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0071541013
       2   H   0.0000000000   0.0038288879   0.0035770507
       3   H   0.0000000000  -0.0038288879   0.0035770507
Value of the MolecularEnergy: -290.0191218429


  Gradient of the MolecularEnergy:
      1   -0.0070656457
      2   -0.0022334316

  Function Parameters:
    value_accuracy    = 2.650420e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.650420e-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 = 45
    nshell = 18
    nprim  = 38
    name = "aug-cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Si    0.666228  5.666525  7.646178  0.021069
      2    H   -0.333114  1.327352  0.005762
      3    H   -0.333114  1.327352  0.005762

  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_sih2scfaugccpvdzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.16 3.16
  NAO:                        0.04 0.04
  calc:                       3.06 3.06
    compute gradient:         0.97 0.97
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.04
      overlap gradient:       0.02 0.01
      two electron gradient:  0.92 0.92
        contribution:         0.38 0.38
          start thread:       0.38 0.38
          stop thread:        0.00 0.00
        setup:                0.54 0.54
    vector:                   2.09 2.09
      density:                0.00 0.00
      evals:                  0.02 0.01
      extrap:                 0.01 0.01
      fock:                   1.91 1.92
        accum:                0.00 0.00
        ao_gmat:              1.83 1.84
          start thread:       1.83 1.84
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.04 0.04
      vector:                 0.04 0.03
        density:              0.01 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.02
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 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:               0.00 0.01
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:49:01 2005

