
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n96
  Start Time: Sun Jan  9 18:46:36 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/pc-4.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):            83    37    67    48
        Maximum orthogonalization residual = 9.22911
        Minimum orthogonalization residual = 1.5545e-05
        The number of electrons in the projected density = 9.99829

  docc = [ 3 0 1 1 ]
  nbasis = 235

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2oscfpc4c2v
    restart_file  = basis1_h2oscfpc4c2v.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 = 12799553 bytes
  integral cache = 18756767 bytes
  nuclear repulsion energy =    9.2104861547

             205037184 integrals
  iter     1 energy =  -75.6828802254 delta = 1.08828e-02
             204866806 integrals
  iter     2 energy =  -76.0491792855 delta = 7.99122e-03
             207087509 integrals
  iter     3 energy =  -76.0642443407 delta = 5.35933e-04
             204936027 integrals
  iter     4 energy =  -76.0667190667 delta = 2.20748e-04
             203687038 integrals
  iter     5 energy =  -76.0671257550 delta = 7.11464e-05
             203663273 integrals
  iter     6 energy =  -76.0672769316 delta = 5.87953e-05
             208585889 integrals
  iter     7 energy =  -76.0672853743 delta = 1.48840e-05
             204547535 integrals
  iter     8 energy =  -76.0672860035 delta = 4.66025e-06
             209213495 integrals
  iter     9 energy =  -76.0672860231 delta = 8.49591e-07
             204873873 integrals
  iter    10 energy =  -76.0672860248 delta = 2.08910e-07
             204115880 integrals
  iter    11 energy =  -76.0672860251 delta = 9.43731e-08

  HOMO is     1  B2 =  -0.509228
  LUMO is     4  A1 =   0.049957

  total scf energy =  -76.0672860251

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0108793769
       2   H   0.0183811873   0.0000000000  -0.0054396885
       3   H  -0.0183811873  -0.0000000000  -0.0054396885
Value of the MolecularEnergy:  -76.0672860251


  Gradient of the MolecularEnergy:
      1   -0.0122761816
      2    0.0251306928

  Function Parameters:
    value_accuracy    = 9.578259e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.578259e-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: 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 = 235
    nshell = 65
    nprim  = 94
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    O   -0.929936  3.736352  5.173234  0.018219  0.001520  0.000596  0.000016
      2    H    0.464968  0.531295  0.002609  0.001005  0.000119  0.000004
      3    H    0.464968  0.531295  0.002609  0.001005  0.000119  0.000004

  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_h2oscfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         952.77 952.83
  NAO:                          1.02   1.02
  calc:                       951.01 951.05
    compute gradient:         248.19 248.20
      nuc rep:                  0.00   0.00
      one electron gradient:    1.74   1.74
      overlap gradient:         0.51   0.51
      two electron gradient:  245.94 245.94
        contribution:         240.66 240.66
          start thread:       240.63 240.64
          stop thread:          0.00   0.00
        setup:                  5.28   5.28
    vector:                   702.82 702.85
      density:                  0.05   0.04
      evals:                    0.18   0.19
      extrap:                   0.16   0.14
      fock:                   701.86 701.90
        accum:                  0.00   0.00
        ao_gmat:              699.05 699.07
          start thread:       699.05 699.06
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.18   0.18
        setup:                  1.07   1.09
        sum:                    0.00   0.00
        symm:                   1.32   1.33
  input:                        0.74   0.76
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   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:                   0.01   0.00

  End Time: Sun Jan  9 19:02:29 2005

