
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:36 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.

  Restored <CLKS> from ckpt_0clkshfg96.wfn

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_1clkshfg96
    restart_file  = ckpt_0clkshfg96.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -74.9421966106


  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000130593904
  iter     1 energy =  -74.9422217736 delta = 7.78071e-01
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     2 energy =  -74.9421965990 delta = 5.05354e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555436
  iter     3 energy =  -74.9421966091 delta = 3.60892e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555437
  iter     4 energy =  -74.9421966096 delta = 5.69108e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter     5 energy =  -74.9421966101 delta = 4.04723e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter     6 energy =  -74.9421966104 delta = 3.92510e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555435
  iter     7 energy =  -74.9421966106 delta = 6.92482e-06

  HOMO is     1  B2 =  -0.028266
  LUMO is     4  A1 =   0.332203

  total scf energy =  -74.9421966106

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

  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435144069
       2   H  -0.0546856896   0.0000000001   0.0717572034
       3   H   0.0546856896  -0.0000000000   0.0717572035

  Gradient of the MolecularEnergy:
      1   -0.0000000001
      2   -0.0000000000
      3   -0.1435144069
      4   -0.0546856896
      5    0.0000000001
      6    0.0717572034
      7    0.0546856896
      8   -0.0000000000
      9    0.0717572035

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.978335e-11 (1.000000e-08) (computed)
      gradient_accuracy = 2.978335e-09 (1.000000e-06) (computed)
      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 = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.18 2.23
  calc:                       2.15 2.19
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.81 0.81
        grad:                 0.81 0.81
          integrate:          0.73 0.73
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.01 0.00
    vector:                   1.34 1.38
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   1.25 1.27
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.24 1.25
        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:                      0.03 0.03

  End Time: Sun Jan  9 18:49:38 2005

