
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n126
  Start Time: Sun Jan  9 18:37:44 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-pv5z.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):            98    49    82    62
        Maximum orthogonalization residual = 8.66913
        Minimum orthogonalization residual = 1.08574e-05
        The number of electrons in the projected density = 17.9925

  docc = [ 5 0 2 2 ]
  nbasis = 291

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_h2sscfaugccpv5zc2v
    restart_file  = basis2_h2sscfaugccpv5zc2v.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 = 14926403 bytes
  integral cache = 16393821 bytes
  nuclear repulsion energy =   13.1448202884

             480438581 integrals
  iter     1 energy = -398.0943374406 delta = 2.49153e-01
             480465507 integrals
  iter     2 energy = -398.7044867909 delta = 2.43376e-01
             485975306 integrals
  iter     3 energy = -398.7178895563 delta = 1.97635e-03
             481458861 integrals
  iter     4 energy = -398.7193314800 delta = 5.36506e-04
             488675313 integrals
  iter     5 energy = -398.7194794788 delta = 1.07946e-04
             482269054 integrals
  iter     6 energy = -398.7195061509 delta = 4.59136e-05
             481520194 integrals
  iter     7 energy = -398.7195121380 delta = 3.02076e-05
             490178142 integrals
  iter     8 energy = -398.7195122060 delta = 2.49551e-06
             484234211 integrals
  iter     9 energy = -398.7195122170 delta = 8.25049e-07
             490613292 integrals
  iter    10 energy = -398.7195122172 delta = 8.16325e-08
             485135120 integrals
  iter    11 energy = -398.7195122172 delta = 4.38277e-08

  HOMO is     2  B2 =  -0.385267
  LUMO is     6  A1 =   0.022258

  total scf energy = -398.7195122172

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

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0153553320
       2   H  -0.0014484851   0.0000000000   0.0076776660
       3   H   0.0014484851  -0.0000000000   0.0076776660
Value of the MolecularEnergy: -398.7195122172


  Gradient of the MolecularEnergy:
      1   -0.0125371644
      2    0.0078861873

  Function Parameters:
    value_accuracy    = 9.419705e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.419705e-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 = 291
    nshell = 66
    nprim  = 94
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    S   -0.201910  5.724311  10.448791  0.027054  0.001008  0.000411  0.000334
      2    H    0.100955  0.887574  0.009200  0.001389  0.000740  0.000141
      3    H    0.100955  0.887574  0.009200  0.001389  0.000740  0.000141

  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_h2sscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2780.33 2780.31
  NAO:                           1.68    1.68
  calc:                       2777.22 2777.18
    compute gradient:          746.02  746.01
      nuc rep:                   0.00    0.00
      one electron gradient:     4.60    4.60
      overlap gradient:          1.02    1.02
      two electron gradient:   740.40  740.40
        contribution:          726.32  726.31
          start thread:        726.29  726.28
          stop thread:           0.00    0.00
        setup:                  14.08   14.09
    vector:                   2031.20 2031.17
      density:                   0.06    0.06
      evals:                     0.32    0.32
      extrap:                    0.22    0.22
      fock:                   2029.10 2029.07
        accum:                   0.00    0.00
        ao_gmat:              2024.34 2024.29
          start thread:       2024.34 2024.29
          stop thread:           0.00    0.00
        init pmax:               0.02    0.01
        local data:              0.26    0.28
        setup:                   1.84    1.85
        sum:                     0.00    0.00
        symm:                    2.21    2.21
  input:                         1.43    1.45
    vector:                      0.02    0.03
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    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:                    0.00    0.01

  End Time: Sun Jan  9 19:24:04 2005

