
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:48:51 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.
  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_0clkssvwn5
    restart_file  = ckpt_0clkssvwn5.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    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
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -74.4588817851 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000097533954
  iter     2 energy =  -74.6141039864 delta = 4.50762e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000142042415
  iter     3 energy =  -74.7241683229 delta = 1.92142e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020385072
  iter     4 energy =  -74.7296206025 delta = 3.28170e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000635689
  iter     5 energy =  -74.7296276885 delta = 1.74246e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552879
  iter     6 energy =  -74.7296231453 delta = 6.10013e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552871
  iter     7 energy =  -74.7296231453 delta = 1.33681e-06

  HOMO is     1  B2 =  -0.053835
  LUMO is     4  A1 =   0.307732

  total scf energy =  -74.7296231453
Value of the MolecularEnergy:  -74.7296231453

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.262530e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    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 ]

    Functional:
      Standard Density Functional: SVWN5
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type VWN5LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_0clkssvwn5.in" were ignored:
    mpqc:mole:reference

                        CPU Wall
mpqc:                  0.85 1.00
  calc:                0.81 0.94
    vector:            0.81 0.94
      density:         0.00 0.00
      evals:           0.01 0.00
      extrap:          0.01 0.01
      fock:            0.70 0.71
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.70 0.70
        local data:    0.00 0.00
        setup:         0.00 0.00
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
        sum:           0.00 0.00
        symm:          0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:48:52 2005

