
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:25 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/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 /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2o_scfsto3gc1opt
    restart_file  = h2o_scfsto3gc1opt.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 = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Max Gradient     :   0.0729842490   0.0001000000  no
  Max Displacement :   0.1100275815   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4275970369]
       2     H [    0.7743131296     0.0000000000    -0.2137985184]
       3     H [   -0.7743131296     0.0000000000    -0.2137985184]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686681

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   733 integrals
  iter     1 energy =  -74.9600557457 delta = 7.66216e-01
                   733 integrals
  iter     2 energy =  -74.9645681484 delta = 3.07904e-02
                   733 integrals
  iter     3 energy =  -74.9652139114 delta = 1.22430e-02
                   733 integrals
  iter     4 energy =  -74.9652936737 delta = 5.30781e-03
                   733 integrals
  iter     5 energy =  -74.9652956044 delta = 6.65831e-04
                   733 integrals
  iter     6 energy =  -74.9652956528 delta = 1.17553e-04
                   733 integrals
  iter     7 energy =  -74.9652956528 delta = 5.13824e-07

  HOMO is     5   A =  -0.391460
  LUMO is     6   A =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281435
       2   H   0.0161925604  -0.0000000000  -0.0094640718
       3   H  -0.0161925604  -0.0000000000  -0.0094640718

  Max Gradient     :   0.0189281435   0.0001000000  no
  Max Displacement :   0.0462248233   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4278812074]
       2     H [    0.7498520047     0.0000000000    -0.2139406037]
       3     H [   -0.7498520047     0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   733 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79083e-01
                   733 integrals
  iter     2 energy =  -74.9658114788 delta = 5.62911e-03
                   733 integrals
  iter     3 energy =  -74.9658210078 delta = 1.05601e-03
                   733 integrals
  iter     4 energy =  -74.9658214097 delta = 2.78062e-04
                   733 integrals
  iter     5 energy =  -74.9658214119 delta = 1.59594e-05
                   733 integrals
  iter     6 energy =  -74.9658214122 delta = 1.06676e-05

  HOMO is     5   A =  -0.393473
  LUMO is     6   A =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0004917686
       2   H  -0.0049560024   0.0000000000  -0.0002458843
       3   H   0.0049560024  -0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4232792967]
       2     H [    0.7586364624    -0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557278

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   733 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77075e-01
                   733 integrals
  iter     2 energy =  -74.9658960905 delta = 1.56731e-03
                   733 integrals
  iter     3 energy =  -74.9659002608 delta = 9.53666e-04
                   733 integrals
  iter     4 energy =  -74.9659005409 delta = 3.41816e-04
                   733 integrals
  iter     5 energy =  -74.9659005417 delta = 1.22645e-05
                   733 integrals
  iter     6 energy =  -74.9659005417 delta = 5.60889e-07

  HOMO is     5   A =  -0.392545
  LUMO is     6   A =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0006048632
       2   H   0.0001386420   0.0000000000   0.0003024316
       3   H  -0.0001386420  -0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4238984290]
       2     H [    0.7580924982    -0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   733 integrals
  iter     1 energy =  -74.9659007700 delta = 7.76697e-01
                   733 integrals
  iter     2 energy =  -74.9659011131 delta = 2.61340e-04
                   733 integrals
  iter     3 energy =  -74.9659011859 delta = 1.48080e-04
                   733 integrals
  iter     4 energy =  -74.9659011889 delta = 3.21369e-05
                   733 integrals
  iter     5 energy =  -74.9659011889 delta = 2.79415e-06
                   731 integrals
  iter     6 energy =  -74.9659011888 delta = 3.45305e-07

  HOMO is     5   A =  -0.392617
  LUMO is     6   A =   0.581763

  total scf energy =  -74.9659011888

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0000640341
       2   H   0.0000291212   0.0000000000  -0.0000320170
       3   H  -0.0000291212  -0.0000000000  -0.0000320170

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

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

  Value of the MolecularEnergy:  -74.9659011888

  Function Parameters:
    value_accuracy    = 5.007819e-11 (4.821210e-09) (computed)
    gradient_accuracy = 5.007819e-09 (4.821210e-07) (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 = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000    -0.0000000000     0.4238984290]
         2     H [    0.7580924982    -0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    2    1    3      H-O-H

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

  GaussianBasisSet:
    nbasis = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

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

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

  The following keywords in "h2o_scfsto3gc1opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.44
  NAO:                        0.00 0.00
  calc:                       0.31 0.31
    compute gradient:         0.17 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.13 0.14
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.10 0.11
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.03 0.03
          start thread:       0.02 0.02
          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 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.01
            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
  input:                      0.12 0.13

  End Time: Sat Apr  6 13:34:25 2002

