
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:46:12 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-3.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):            49    19    38    26
        Maximum orthogonalization residual = 7.60225
        Minimum orthogonalization residual = 0.00010322
        The number of electrons in the projected density = 9.99739

  docc = [ 3 0 1 1 ]
  nbasis = 132

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2oscfpc3c2v
    restart_file  = basis1_h2oscfpc3c2v.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 = 3404351 bytes
  integral cache = 28455201 bytes
  nuclear repulsion energy =    9.2104861547

              21530481 integrals
  iter     1 energy =  -75.7325923763 delta = 2.18870e-02
              21660964 integrals
  iter     2 energy =  -76.0487192619 delta = 9.98189e-03
              21565559 integrals
  iter     3 energy =  -76.0638509587 delta = 1.34593e-03
              21749136 integrals
  iter     4 energy =  -76.0661410031 delta = 4.29984e-04
              21638154 integrals
  iter     5 energy =  -76.0666256442 delta = 1.84324e-04
              21613743 integrals
  iter     6 energy =  -76.0667410074 delta = 1.13228e-04
              21757084 integrals
  iter     7 energy =  -76.0667471582 delta = 2.97820e-05
              21609682 integrals
  iter     8 energy =  -76.0667474839 delta = 8.32509e-06
              21764308 integrals
  iter     9 energy =  -76.0667474938 delta = 1.16045e-06
              21578504 integrals
  iter    10 energy =  -76.0667474944 delta = 2.88016e-07
              21777439 integrals
  iter    11 energy =  -76.0667474945 delta = 1.15099e-07
              21559333 integrals
  iter    12 energy =  -76.0667474945 delta = 1.88521e-08

  HOMO is     1  B2 =  -0.509179
  LUMO is     4  A1 =   0.065239

  total scf energy =  -76.0667474945

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0109467732
       2   H   0.0184137058   0.0000000000  -0.0054733866
       3   H  -0.0184137058  -0.0000000000  -0.0054733866
Value of the MolecularEnergy:  -76.0667474945


  Gradient of the MolecularEnergy:
      1   -0.0123358929
      2    0.0251609851

  Function Parameters:
    value_accuracy    = 2.615966e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.615966e-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 = 132
    nshell = 42
    nprim  = 68
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    O   -0.937318  3.734490  5.183022  0.018265  0.001367  0.000174
      2    H    0.468659  0.528346  0.002610  0.000300  0.000085
      3    H    0.468659  0.528346  0.002610  0.000300  0.000085

  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_h2oscfpc3c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         82.68 82.77
  NAO:                         0.27  0.28
  calc:                       82.18 82.26
    compute gradient:         20.46 20.46
      nuc rep:                 0.00  0.00
      one electron gradient:   0.29  0.29
      overlap gradient:        0.10  0.11
      two electron gradient:  20.07 20.06
        contribution:         19.24 19.24
          start thread:       19.23 19.23
          stop thread:         0.00  0.00
        setup:                 0.83  0.82
    vector:                   61.72 61.80
      density:                 0.03  0.01
      evals:                   0.03  0.05
      extrap:                  0.03  0.04
      fock:                   61.49 61.57
        accum:                 0.00  0.00
        ao_gmat:              60.81 60.87
          start thread:       60.81 60.83
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.06  0.06
        setup:                 0.25  0.25
        sum:                   0.00  0.00
        symm:                  0.27  0.33
  input:                       0.23  0.23
    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:            0.01  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:47:34 2005

