
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n124
  Start Time: Sun Jan  9 18:37:35 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/cc-pvqz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     3     2
      Maximum orthogonalization residual = 1.85534
      Minimum orthogonalization residual = 0.317269
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            44    17    34    24
        Maximum orthogonalization residual = 5.83956
        Minimum orthogonalization residual = 0.000299435
        The number of electrons in the projected density = 17.9822

  docc = [ 5 0 2 2 ]
  nbasis = 119

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_h2sscfccpvqzc2v
    restart_file  = basis2_h2sscfccpvqzc2v.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 = 4210731 bytes
  integral cache = 27675029 bytes
  nuclear repulsion energy =   13.1448202884

              14124305 integrals
  iter     1 energy = -398.4239765780 delta = 7.30431e-02
              14457209 integrals
  iter     2 energy = -398.7022641891 delta = 3.86132e-02
              14598152 integrals
  iter     3 energy = -398.7159011401 delta = 3.73821e-03
              14395105 integrals
  iter     4 energy = -398.7173132803 delta = 8.84893e-04
              14346552 integrals
  iter     5 energy = -398.7176036015 delta = 4.57407e-04
              14702031 integrals
  iter     6 energy = -398.7176172389 delta = 1.11925e-04
              14359986 integrals
  iter     7 energy = -398.7176176769 delta = 1.70507e-05
              14719808 integrals
  iter     8 energy = -398.7176177114 delta = 3.57473e-06
              14479977 integrals
  iter     9 energy = -398.7176177142 delta = 9.30915e-07
              14724060 integrals
  iter    10 energy = -398.7176177143 delta = 1.24233e-07
              14568994 integrals
  iter    11 energy = -398.7176177143 delta = 1.15135e-07
              14458996 integrals
  iter    12 energy = -398.7176177143 delta = 2.18855e-08

  HOMO is     2  B2 =  -0.384928
  LUMO is     6  A1 =   0.107623

  total scf energy = -398.7176177143

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

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0163205867
       2   H  -0.0020569159  -0.0000000000   0.0081602934
       3   H   0.0020569159  -0.0000000000   0.0081602934
Value of the MolecularEnergy: -398.7176177143


  Gradient of the MolecularEnergy:
      1   -0.0135205694
      2    0.0073913296

  Function Parameters:
    value_accuracy    = 7.641965e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.641965e-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: H2S
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     S [    0.0000000000     0.0000000000     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

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

  GaussianBasisSet:
    nbasis = 119
    nshell = 34
    nprim  = 57
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    S   -0.212225  5.725629  10.456325  0.029194  0.000958  0.000119
      2    H    0.106112  0.886058  0.007030  0.000633  0.000166
      3    H    0.106112  0.886058  0.007030  0.000633  0.000166

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_h2sscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         67.00 67.03
  NAO:                         0.20  0.21
  calc:                       66.55 66.57
    compute gradient:         16.06 16.05
      nuc rep:                 0.00  0.00
      one electron gradient:   0.32  0.32
      overlap gradient:        0.11  0.11
      two electron gradient:  15.63 15.62
        contribution:         13.83 13.83
          start thread:       13.82 13.82
          stop thread:         0.00  0.00
        setup:                 1.80  1.79
    vector:                   50.49 50.51
      density:                 0.02  0.01
      evals:                   0.03  0.04
      extrap:                  0.05  0.04
      fock:                   50.14 50.16
        accum:                 0.00  0.00
        ao_gmat:              49.55 49.58
          start thread:       49.55 49.57
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.07  0.05
        setup:                 0.23  0.22
        sum:                   0.00  0.00
        symm:                  0.27  0.27
  input:                       0.25  0.26
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.01  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

  End Time: Sun Jan  9 18:38:42 2005

