
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:52:49 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/6-31gS.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):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     5     3
        Maximum orthogonalization residual = 4.66486
        Minimum orthogonalization residual = 0.0222403
        The number of electrons in the projected density = 9.95773

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = opt_h2oscf631gsc2vopt
    restart_file  = opt_h2oscf631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2104861547

                 19108 integrals
  iter     1 energy =  -75.8307216492 delta = 2.13028e-01
                 19108 integrals
  iter     2 energy =  -75.9880912678 delta = 5.78025e-02
                 19108 integrals
  iter     3 energy =  -76.0053691657 delta = 1.49677e-02
                 19108 integrals
  iter     4 energy =  -76.0097788236 delta = 6.90701e-03
                 19108 integrals
  iter     5 energy =  -76.0100911304 delta = 2.33133e-03
                 19108 integrals
  iter     6 energy =  -76.0101026532 delta = 5.18848e-04
                 19108 integrals
  iter     7 energy =  -76.0101028404 delta = 5.71653e-05
                 19108 integrals
  iter     8 energy =  -76.0101028565 delta = 1.88672e-05
                 19108 integrals
  iter     9 energy =  -76.0101028575 delta = 4.62341e-06
                 19108 integrals
  iter    10 energy =  -76.0101028576 delta = 1.26847e-06

  HOMO is     1  B2 =  -0.495944
  LUMO is     4  A1 =   0.211882

  total scf energy =  -76.0101028576

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0012972179
       2   H   0.0125408919  -0.0000000000   0.0006486090
       3   H  -0.0125408919  -0.0000000000   0.0006486090

  Max Gradient     :   0.0125408919   0.0001000000  no
  Max Displacement :   0.0487546515   0.0001000000  no
  Gradient*Displace:   0.0012507475   0.0001000000  no

  taking step of size 0.063930

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.3775858655]
       2     H [    0.7542001477     0.0000000000    -0.1837929328]
       3     H [   -0.7542001477    -0.0000000000    -0.1837929328]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 9.8557377e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.3562376980

  Using symmetric orthogonalization.
  n(basis):            10     1     5     3
  Maximum orthogonalization residual = 4.70804
  Minimum orthogonalization residual = 0.0216818
                 19108 integrals
  iter     1 energy =  -76.0097557063 delta = 2.09811e-01
                 19108 integrals
  iter     2 energy =  -76.0105770743 delta = 3.19642e-03
                 19108 integrals
  iter     3 energy =  -76.0106053593 delta = 7.18704e-04
                 19108 integrals
  iter     4 energy =  -76.0106098699 delta = 2.19131e-04
                 19108 integrals
  iter     5 energy =  -76.0106103138 delta = 7.47907e-05
                 19108 integrals
  iter     6 energy =  -76.0106103599 delta = 2.96363e-05
                 19108 integrals
  iter     7 energy =  -76.0106103615 delta = 6.07786e-06
                 19108 integrals
  iter     8 energy =  -76.0106103615 delta = 1.16962e-06

  HOMO is     1  B2 =  -0.498265
  LUMO is     4  A1 =   0.214715

  total scf energy =  -76.0106103615

  SCF::compute: gradient accuracy = 9.8557377e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0121220377
       2   H  -0.0051841511  -0.0000000000   0.0060610189
       3   H   0.0051841511  -0.0000000000   0.0060610189

  Max Gradient     :   0.0121220377   0.0001000000  no
  Max Displacement :   0.0139332833   0.0001000000  no
  Gradient*Displace:   0.0002581867   0.0001000000  no

  taking step of size 0.025958

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.3849590420]
       2     H [    0.7544470220     0.0000000000    -0.1874795210]
       3     H [   -0.7544470220    -0.0000000000    -0.1874795210]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.1964532e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2910630284

  Using symmetric orthogonalization.
  n(basis):            10     1     5     3
  Maximum orthogonalization residual = 4.69578
  Minimum orthogonalization residual = 0.0219207
                 19108 integrals
  iter     1 energy =  -76.0105741649 delta = 2.09563e-01
                 19108 integrals
  iter     2 energy =  -76.0107311427 delta = 2.10929e-03
                 19108 integrals
  iter     3 energy =  -76.0107428240 delta = 4.95522e-04
                 19108 integrals
  iter     4 energy =  -76.0107455227 delta = 1.90060e-04
                 19108 integrals
  iter     5 energy =  -76.0107459216 delta = 7.97293e-05
                 19108 integrals
  iter     6 energy =  -76.0107459700 delta = 4.00757e-05
                 19108 integrals
  iter     7 energy =  -76.0107459703 delta = 2.48821e-06

  HOMO is     1  B2 =  -0.498181
  LUMO is     4  A1 =   0.213099

  total scf energy =  -76.0107459703

  SCF::compute: gradient accuracy = 5.1964532e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0006533725
       2   H  -0.0000844542  -0.0000000000   0.0003266862
       3   H   0.0000844542  -0.0000000000   0.0003266862
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  4.38494320e-05
                                       accuracy_ =  2.63966960e-05

  SCF::compute: energy accuracy = 2.6396696e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2910630284

                 19108 integrals
  iter     1 energy =  -76.0107459703 delta = 2.09893e-01
                 19108 integrals
  iter     2 energy =  -76.0107459703 delta = 4.92639e-08

  HOMO is     1  B2 =  -0.498181
  LUMO is     4  A1 =   0.213099

  total scf energy =  -76.0107459703

  SCF::compute: gradient accuracy = 2.6396696e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0006534412
       2   H  -0.0000844488  -0.0000000000   0.0003267206
       3   H   0.0000844488  -0.0000000000   0.0003267206

  Max Gradient     :   0.0006534412   0.0001000000  no
  Max Displacement :   0.0012309589   0.0001000000  no
  Gradient*Displace:   0.0000010798   0.0001000000  yes

  taking step of size 0.002272

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.3856104375]
       2     H [    0.7540498760     0.0000000000    -0.1878052187]
       3     H [   -0.7540498760    -0.0000000000    -0.1878052187]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.6399364e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2886545467

  Using symmetric orthogonalization.
  n(basis):            10     1     5     3
  Maximum orthogonalization residual = 4.69558
  Minimum orthogonalization residual = 0.0219296
                 19108 integrals
  iter     1 energy =  -76.0107455613 delta = 2.09870e-01
                 19108 integrals
  iter     2 energy =  -76.0107464373 delta = 1.52828e-04
                 19108 integrals
  iter     3 energy =  -76.0107464954 delta = 3.61713e-05
                 19108 integrals
  iter     4 energy =  -76.0107465059 delta = 1.17525e-05
                 19108 integrals
  iter     5 energy =  -76.0107465079 delta = 5.94541e-06
                 19108 integrals
  iter     6 energy =  -76.0107465082 delta = 2.76515e-06
                 19108 integrals
  iter     7 energy =  -76.0107465082 delta = 2.09024e-07
                 19108 integrals
  iter     8 energy =  -76.0107465082 delta = 3.15665e-08

  HOMO is     1  B2 =  -0.498211
  LUMO is     4  A1 =   0.213022

  total scf energy =  -76.0107465082

  SCF::compute: gradient accuracy = 2.6399364e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0000066783
       2   H  -0.0000111957  -0.0000000000   0.0000033391
       3   H   0.0000111957  -0.0000000000   0.0000033391

  Max Gradient     :   0.0000111957   0.0001000000  yes
  Max Displacement :   0.0000312767   0.0001000000  yes
  Gradient*Displace:   0.0000000006   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0107465082

  Function Parameters:
    value_accuracy    = 4.332794e-09 (2.639936e-08) (computed)
    gradient_accuracy = 4.332794e-07 (2.639936e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      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: H2O
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3856104375]
         2     H [    0.7540498760     0.0000000000    -0.1878052187]
         3     H [   -0.7540498760    -0.0000000000    -0.1878052187]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94731    1    2         O-H
      STRE       s2     0.94731    1    3         O-H
    Bends:
      BEND       b1   105.49780    2    1    3      H-O-H

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

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.954762  3.748700  5.194814  0.011248
      2    H    0.477381  0.522619
      3    H    0.477381  0.522619

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

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "opt_h2oscf631gsc2vopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.54
  NAO:                        0.01 0.01
  calc:                       0.44 0.44
    compute gradient:         0.17 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.12 0.13
        contribution:         0.06 0.06
          start thread:       0.06 0.06
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.26 0.27
      density:                0.01 0.01
      evals:                  0.03 0.02
      extrap:                 0.06 0.03
      fock:                   0.12 0.17
        accum:                0.00 0.00
        ao_gmat:              0.06 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.04
        sum:                  0.00 0.00
        symm:                 0.06 0.05
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          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 0.00

  End Time: Sun Jan  9 18:52:49 2005

