
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:21 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/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 = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_qnewtopt
    restart_file  = ckpt_qnewtopt.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 = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024819 delta = 2.28520e-05

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842562
       2   H  -0.0120904587  -0.0000000000   0.0364921281
       3   H   0.0120904587  -0.0000000000   0.0364921281

  Max Gradient     :   0.0729842562   0.0001000000  no
  Max Displacement :   0.1100275910   0.0001000000  no
  Gradient*Displace:   0.0116038797   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4275970379]
       2     H [    0.7743131316     0.0000000000    -0.2137985190]
       3     H [   -0.7743131316    -0.0000000000    -0.2137985190]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.0070108e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    8.7625686460

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   565 integrals
  iter     1 energy =  -74.9600557449 delta = 7.67347e-01
                   565 integrals
  iter     2 energy =  -74.9645681481 delta = 3.09347e-02
                   565 integrals
  iter     3 energy =  -74.9652130525 delta = 1.26253e-02
                   565 integrals
  iter     4 energy =  -74.9652938464 delta = 5.66900e-03
                   565 integrals
  iter     5 energy =  -74.9652956217 delta = 7.28193e-04
                   565 integrals
  iter     6 energy =  -74.9652956526 delta = 9.96747e-05

  HOMO is     1  B2 =  -0.391460
  LUMO is     4  A1 =   0.565640

  total scf energy =  -74.9652956526

  SCF::compute: gradient accuracy = 3.0070108e-04

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0189281475
       2   H   0.0161925632  -0.0000000000  -0.0094640738
       3   H  -0.0161925632  -0.0000000000  -0.0094640738

  Max Gradient     :   0.0189281475   0.0001000000  no
  Max Displacement :   0.0462248288   0.0001000000  no
  Gradient*Displace:   0.0014817502   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4278812080]
       2     H [    0.7498520039     0.0000000000    -0.2139406040]
       3     H [   -0.7498520039    -0.0000000000    -0.2139406040]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0655261e-06

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    8.9310141619

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   565 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79917e-01
                   565 integrals
  iter     2 energy =  -74.9658114788 delta = 5.80307e-03
                   565 integrals
  iter     3 energy =  -74.9658210200 delta = 1.09592e-03
                   565 integrals
  iter     4 energy =  -74.9658214099 delta = 2.89996e-04
                   565 integrals
  iter     5 energy =  -74.9658214119 delta = 1.70445e-05
                   565 integrals
  iter     6 energy =  -74.9658214122 delta = 1.14764e-05

  HOMO is     1  B2 =  -0.393473
  LUMO is     4  A1 =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 1.0655261e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0004917690
       2   H  -0.0049560028  -0.0000000000  -0.0002458845
       3   H   0.0049560028  -0.0000000000  -0.0002458845

  Max Gradient     :   0.0049560028   0.0001000000  no
  Max Displacement :   0.0166002198   0.0001000000  no
  Gradient*Displace:   0.0001709564   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4232792965]
       2     H [    0.7586364625     0.0000000000    -0.2116396482]
       3     H [   -0.7586364625    -0.0000000000    -0.2116396482]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  The optimization has NOT converged.

  Function Parameters:
    value_accuracy    = 3.373049e-09 (1.065526e-06)
    gradient_accuracy = 3.373049e-07 (1.065526e-04)
    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     0.4232792965]
         2     H [    0.7586364625     0.0000000000    -0.2116396482]
         3     H [   -0.7586364625    -0.0000000000    -0.2116396482]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98927    1    2         O-H
      STRE       s2     0.98927    1    3         O-H
    Bends:
      BEND       b1   100.14665    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"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

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

                               CPU Wall
mpqc:                         0.15 0.15
  calc:                       0.10 0.10
    compute gradient:         0.03 0.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.01 0.02
        contribution:         0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.06 0.07
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.02 0.03
        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 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:51:21 2005

