
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:09:03 2006

  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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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

  The following keywords in "./ckpt_0clkskmlyp.in" were ignored:
    mpqc:mole:reference

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./ckpt_0clkskmlyp
    restart_file  = ./ckpt_0clkskmlyp.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

  nuclear repulsion energy =    9.1571164826

  integral intermediate storage = 16350 bytes
  integral cache = 15983202 bytes
  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000223581688
  iter     1 energy =  -74.9023650493 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000132726957
  iter     2 energy =  -75.1787862363 delta = 2.79838e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020984902
  iter     3 energy =  -75.1908759586 delta = 5.02356e-02
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020565652
  iter     4 energy =  -75.1919047248 delta = 1.79132e-02
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001906137
  iter     5 energy =  -75.1919272121 delta = 2.94185e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911108
  iter     6 energy =  -75.1919280847 delta = 6.56668e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264055 delta = 4.06621e-06

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364
 SCF::compute_vector() Temporary checkpoint file failed to delete. 

  total scf energy =  -75.1919264055

  Value of the MolecularEnergy:  -75.1919264055

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.113805e-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

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

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

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                        CPU Wall
mpqc:                  0.72 0.72
  calc:                0.69 0.69
    vector:            0.69 0.69
      density:         0.00 0.00
      evals:           0.00 0.00
      extrap:          0.01 0.00
      fock:            0.64 0.65
        accum:         0.00 0.00
        init pmax:     0.00 0.00
        integrate:     0.64 0.63
        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: Tue Feb 21 01:09:04 2006

