
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:13:52 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/6-311gSS.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 = 1.91709
      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

      nuclear repulsion energy =    9.2104861547

      integral intermediate storage = 16350 bytes
      integral cache = 7983202 bytes
      Beginning iterations.  Basis is STO-3G.
                       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):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./methods_clks_kmlyp
    restart_file  = ./methods_clks_kmlyp.ckpt
    restart       = yes
    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 =    9.2104861547

  integral intermediate storage = 131227 bytes
  integral cache = 15861333 bytes
  Beginning iterations.  Basis is 6-311G**.
                 76145 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000247973530
  iter     1 energy =  -75.9623159954 delta = 9.87174e-02
                 76172 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000010405404
  iter     2 energy =  -76.2960938075 delta = 4.05896e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000010465398
  iter     3 energy =  -76.3023581448 delta = 6.65304e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000006139378
  iter     4 energy =  -76.3043026628 delta = 2.71135e-03
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000006158617
  iter     5 energy =  -76.3045197799 delta = 7.81358e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584161
  iter     6 energy =  -76.3045287464 delta = 2.29369e-04
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584116
  iter     7 energy =  -76.3045289135 delta = 2.90665e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584099
  iter     8 energy =  -76.3045289193 delta = 5.45199e-06
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584102
  iter     9 energy =  -76.3045289194 delta = 7.80845e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584104
  iter    10 energy =  -76.3045289194 delta = 1.17152e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000584104
  iter    11 energy =  -76.3045289194 delta = 1.03810e-08

  HOMO is     1  B2 =  -0.413927
  LUMO is     4  A1 =   0.070951

  total scf energy =  -76.3045289194

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

  Total integration points = 46071
  Integrated electron density error = 0.000000583884
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0004580726
       2   H   0.0125671877   0.0000000000  -0.0002290363
       3   H  -0.0125671877  -0.0000000000  -0.0002290363

  Value of the MolecularEnergy:  -76.3045289194


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3    0.0004580726
      4    0.0125671877
      5    0.0000000000
      6   -0.0002290363
      7   -0.0125671877
      8   -0.0000000000
      9   -0.0002290363

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.446697e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.446697e-08 (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     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      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:                         11.62 11.68
  calc:                       11.55 11.62
    compute gradient:          6.24  6.27
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.23  6.26
        grad:                  6.23  6.26
          integrate:           6.10  6.14
          two-body:            0.07  0.07
            contribution:      0.05  0.05
              start thread:    0.05  0.05
              stop thread:     0.00  0.00
            setup:             0.02  0.02
    vector:                    5.31  5.34
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.02  0.01
      fock:                    5.22  5.27
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             5.09  5.13
        local data:            0.00  0.00
        setup:                 0.01  0.01
        start thread:          0.09  0.09
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01
  input:                       0.07  0.07
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.00  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:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Tue Feb 21 01:14:03 2006

