
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n118
  Start Time: Sun Jan  9 18:48:32 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-pvtz.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):            25     7    18    12
        Maximum orthogonalization residual = 4.63477
        Minimum orthogonalization residual = 0.00273367
        The number of electrons in the projected density = 17.9787

  docc = [ 5 0 2 2 ]
  nbasis = 62

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_h2sscfccpvtzc2v
    restart_file  = basis2_h2sscfccpvtzc2v.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 = 1045127 bytes
  integral cache = 30923625 bytes
  nuclear repulsion energy =   13.1448202884

               1163211 integrals
  iter     1 energy = -398.4487661164 delta = 1.15198e-01
               1191207 integrals
  iter     2 energy = -398.6980770534 delta = 2.71000e-02
               1189939 integrals
  iter     3 energy = -398.7109906349 delta = 4.54055e-03
               1193229 integrals
  iter     4 energy = -398.7123256904 delta = 1.55463e-03
               1189984 integrals
  iter     5 energy = -398.7125152670 delta = 6.86221e-04
               1193311 integrals
  iter     6 energy = -398.7125234595 delta = 1.33590e-04
               1189676 integrals
  iter     7 energy = -398.7125240145 delta = 3.44376e-05
               1193311 integrals
  iter     8 energy = -398.7125240387 delta = 5.59465e-06
               1190381 integrals
  iter     9 energy = -398.7125240410 delta = 1.33778e-06
               1193311 integrals
  iter    10 energy = -398.7125240411 delta = 2.76365e-07
               1191727 integrals
  iter    11 energy = -398.7125240411 delta = 1.54996e-07
               1193311 integrals
  iter    12 energy = -398.7125240411 delta = 1.77085e-08

  HOMO is     2  B2 =  -0.383971
  LUMO is     6  A1 =   0.130727

  total scf energy = -398.7125240411

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

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0180413289
       2   H  -0.0030497431   0.0000000000   0.0090206644
       3   H   0.0030497431  -0.0000000000   0.0090206644
Value of the MolecularEnergy: -398.7125240411


  Gradient of the MolecularEnergy:
      1   -0.0152390099
      2    0.0066849418

  Function Parameters:
    value_accuracy    = 1.574004e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.574004e-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 = 62
    nshell = 21
    nprim  = 43
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    S   -0.226814  5.725395  10.473619  0.026248  0.001551
      2    H    0.113407  0.880679  0.005467  0.000447
      3    H    0.113407  0.880679  0.005467  0.000447

  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_h2sscfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.52 6.53
  NAO:                        0.06 0.06
  calc:                       6.32 6.31
    compute gradient:         2.15 2.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.03 0.03
      two electron gradient:  2.05 2.05
        contribution:         1.19 1.19
          start thread:       1.19 1.19
          stop thread:        0.00 0.00
        setup:                0.86 0.86
    vector:                   4.17 4.17
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   3.98 3.97
        accum:                0.00 0.00
        ao_gmat:              3.83 3.82
          start thread:       3.83 3.82
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.06 0.05
        sum:                  0.00 0.00
        symm:                 0.08 0.07
  input:                      0.14 0.16
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 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:                 0.02 0.01

  End Time: Sun Jan  9 18:48:38 2005

