
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:59 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.

  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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      HSOSSCF::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 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    9.1571164588

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
                       565 integrals
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
                       565 integrals
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
                       565 integrals
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
                       565 integrals
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
                       565 integrals
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
                       565 integrals
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
                       565 integrals
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
                       565 integrals
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  socc = [ 0 0 0 0 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./hsosscf_h2ohsoskmlyp6311gssc2v
    restart_file  = ./hsosscf_h2ohsoskmlyp6311gssc2v.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

  nuclear repulsion energy =    9.1571164588

  Beginning iterations.  Basis is 6-311G**.
                 76100 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000225020531
  iter     1 energy =  -75.9632491751 delta = 9.87876e-02
                 76172 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000011916373
  iter     2 energy =  -76.2891340512 delta = 3.64809e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009354785
  iter     3 energy =  -76.3023501273 delta = 6.97029e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005794141
  iter     4 energy =  -76.3039592638 delta = 2.59444e-03
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005826988
  iter     5 energy =  -76.3042174709 delta = 9.77516e-04
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005845360
  iter     6 energy =  -76.3042689498 delta = 5.23580e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507817
  iter     7 energy =  -76.3042741610 delta = 1.86120e-04
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507845
  iter     8 energy =  -76.3042749572 delta = 7.20340e-05
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507883
  iter     9 energy =  -76.3042750799 delta = 2.82356e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507835
  iter    10 energy =  -76.3042750959 delta = 1.08760e-05
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507833
  iter    11 energy =  -76.3042750972 delta = 3.25873e-06
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    12 energy =  -76.3042750974 delta = 1.09779e-06
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    13 energy =  -76.3042750974 delta = 2.96132e-07
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    14 energy =  -76.3042750974 delta = 7.96695e-08
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    15 energy =  -76.3042750974 delta = 2.51355e-08

  HOMO is     1  B2 =  -0.413452
  LUMO is     4  A1 =   0.069912

  total scf energy =  -76.3042750974

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

  Total integration points = 46071
  Integrated electron density error = 0.000000507630
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0070119473
       2   H   0.0173497121   0.0000000000  -0.0035059736
       3   H  -0.0173497121  -0.0000000000  -0.0035059736

  Value of the MolecularEnergy:  -76.3042750974


  Gradient of the MolecularEnergy:
      1   -0.0091123505
      2    0.0246896945

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.820184e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.820184e-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     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.917749  3.737666  5.172879  0.007203
        2    H    0.458874  0.538181  0.002945
        3    H    0.458874  0.538181  0.002945

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      nsocc = 0
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

    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:                         17.44 17.97
  NAO:                         0.01  0.01
  calc:                       17.36 17.88
    compute gradient:          6.46  6.52
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   6.45  6.51
        grad:                  6.45  6.51
          integrate:           6.32  6.38
          two-body:            0.07  0.07
    vector:                   10.89 11.36
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                   10.80 11.27
        integrate:            10.56 11.02
        start thread:          0.12  0.12
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:13:17 2006

