
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n81
  Start Time: Sun Jan  9 18:50:53 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/pc-4-aug.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 = 317

  Molecular formula H2Si

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_sih2scfpc4augc2v
    restart_file  = basis2_sih2scfpc4augc2v.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 = 13356928 bytes
  integral cache = 17836624 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):           108    53    66    90
        Maximum orthogonalization residual = 9.73573
        Minimum orthogonalization residual = 3.38838e-06
        The number of electrons in the projected density = 15.9773

  nuclear repulsion energy =   10.0729498809

             633990850 integrals
  iter     1 energy = -289.7865026767 delta = 3.16696e-02
             646306039 integrals
  iter     2 energy = -290.0215639328 delta = 1.55538e-02
             642057000 integrals
  iter     3 energy = -290.0290855035 delta = 1.64773e-03
             660089518 integrals
  iter     4 energy = -290.0295801848 delta = 3.44222e-04
             646169110 integrals
  iter     5 energy = -290.0296993844 delta = 1.92353e-04
             637237661 integrals
  iter     6 energy = -290.0297062873 delta = 4.54084e-05
             669264477 integrals
  iter     7 energy = -290.0297065833 delta = 6.66893e-06
             643374554 integrals
  iter     8 energy = -290.0297066083 delta = 2.03235e-06
             672851880 integrals
  iter     9 energy = -290.0297066088 delta = 2.37397e-07
             645664073 integrals
  iter    10 energy = -290.0297066089 delta = 1.12751e-07
             640154228 integrals
  iter    11 energy = -290.0297066089 delta = 3.51664e-08

  HOMO is     5  A1 =  -0.336139
  LUMO is     2  B1 =  -0.003252

  total scf energy = -290.0297066089

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

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0004827518
       2   H   0.0000000000   0.0001853328   0.0002413759
       3   H   0.0000000000  -0.0001853328   0.0002413759
Value of the MolecularEnergy: -290.0297066089


  Gradient of the MolecularEnergy:
      1   -0.0004473763
      2    0.0000074969

  Function Parameters:
    value_accuracy    = 2.670920e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.670920e-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 = 317
    nshell = 79
    nprim  = 137
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Si    0.697120  5.670773  7.612821  0.018476  0.000256  0.000395  0.000159
      2    H   -0.348560  1.334484  0.011622  0.001362  0.000785  0.000307
      3    H   -0.348560  1.334484  0.011622  0.001362  0.000785  0.000307

  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_sih2scfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4335.84 4335.74
  NAO:                           2.12    2.13
  calc:                       4333.61 4333.50
    compute gradient:         1135.70 1135.67
      nuc rep:                   0.00    0.00
      one electron gradient:     4.43    4.44
      overlap gradient:          1.13    1.12
      two electron gradient:  1130.14 1130.11
        contribution:         1114.39 1114.37
          start thread:       1114.36 1114.33
          stop thread:           0.00    0.00
        setup:                  15.75   15.74
    vector:                   3197.91 3197.83
      density:                   0.06    0.08
      evals:                     0.44    0.42
      extrap:                    0.28    0.30
      fock:                   3194.11 3194.03
        accum:                   0.00    0.00
        ao_gmat:              3188.84 3188.78
          start thread:       3188.84 3188.77
          stop thread:           0.00    0.00
        init pmax:               0.03    0.01
        local data:              0.33    0.33
        setup:                   1.99    2.01
        sum:                     0.00    0.00
        symm:                    2.51    2.48
      vector:                    0.04    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:               0.01    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:                 0.00    0.00
          sum:                   0.00    0.00
          symm:                  0.01    0.01
  input:                         0.10    0.11

  End Time: Sun Jan  9 20:03:09 2005

