
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n79
  Start Time: Sun Jan  9 18:48:24 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/6-311g.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     0     6     3
        Maximum orthogonalization residual = 4.317
        Minimum orthogonalization residual = 0.0460114
        The number of electrons in the projected density = 9.99101

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2oscf6311gc2v
    restart_file  = basis1_h2oscf6311gc2v.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 = 32663 bytes
  integral cache = 31964297 bytes
  nuclear repulsion energy =    9.2104861547

                 14900 integrals
  iter     1 energy =  -75.7264224143 delta = 1.57580e-01
                 14902 integrals
  iter     2 energy =  -75.9979825008 delta = 5.70020e-02
                 14900 integrals
  iter     3 energy =  -76.0089668408 delta = 1.01059e-02
                 14902 integrals
  iter     4 energy =  -76.0103598276 delta = 3.95704e-03
                 14900 integrals
  iter     5 energy =  -76.0106603819 delta = 1.45950e-03
                 14900 integrals
  iter     6 energy =  -76.0107025230 delta = 8.31444e-04
                 14902 integrals
  iter     7 energy =  -76.0107030521 delta = 8.15192e-05
                 14900 integrals
  iter     8 energy =  -76.0107030818 delta = 1.99226e-05
                 14902 integrals
  iter     9 energy =  -76.0107030837 delta = 5.43053e-06
                 14899 integrals
  iter    10 energy =  -76.0107030838 delta = 7.94720e-07
                 14902 integrals
  iter    11 energy =  -76.0107030838 delta = 1.84396e-07
                 14902 integrals
  iter    12 energy =  -76.0107030838 delta = 1.77151e-08

  HOMO is     1  B2 =  -0.501865
  LUMO is     4  A1 =   0.143243

  total scf energy =  -76.0107030838

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0145805194
       2   H   0.0048777874  -0.0000000000  -0.0072902597
       3   H  -0.0048777874  -0.0000000000  -0.0072902597
Value of the MolecularEnergy:  -76.0107030838


  Gradient of the MolecularEnergy:
      1   -0.0124847041
      2    0.0032283661

  Function Parameters:
    value_accuracy    = 6.636025e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.636025e-08 (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: H2O
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

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

  GaussianBasisSet:
    nbasis = 19
    nshell = 10
    nprim  = 21
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.892442  3.740269  5.152173
      2    H    0.446221  0.553779
      3    H    0.446221  0.553779

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.22
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.08
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.06 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          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:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.00
      fock:                   0.00 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 18:48:24 2005

