
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:16 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.
  Molecule: setting point group to d2h

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.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     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.05705
      Minimum orthogonalization residual = 0.127246
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   25.0703432139

                      2502 integrals
      iter     1 energy =  -75.7969797277 delta = 4.66855e-01
                      2552 integrals
      iter     2 energy =  -75.8536570860 delta = 5.31060e-02
                      2501 integrals
      iter     3 energy =  -75.8552341936 delta = 1.07171e-02
                      2557 integrals
      iter     4 energy =  -75.8552667073 delta = 1.76119e-03
                      2558 integrals
      iter     5 energy =  -75.8552668046 delta = 9.21163e-05
                      2559 integrals
      iter     6 energy =  -75.8552668085 delta = 3.76601e-06

      HOMO is     1 B3u =  -0.356302
      LUMO is     1 B2g =   0.402294

      total scf energy =  -75.8552668085

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3     1    10     3     3
        Maximum orthogonalization residual = 5.82077
        Minimum orthogonalization residual = 0.00090862
        The number of electrons in the projected density = 13.9835

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 34

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_c2h2hfs631gsauto
    restart_file  = dft_c2h2hfs631gsauto.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

  integral intermediate storage = 148422 bytes
  integral cache = 31842058 bytes
  nuclear repulsion energy =   25.0703432139

                112231 integrals
  Total integration points = 5412
  Integrated electron density error = -0.000168166854
  iter     1 energy =  -75.6021556130 delta = 1.42630e-01
                112485 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003568281
  iter     2 energy =  -75.6912077001 delta = 3.77514e-02
                112298 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003399106
  iter     3 energy =  -75.6930728612 delta = 9.70624e-03
                112242 integrals
  Total integration points = 15204
  Integrated electron density error = -0.000003344444
  iter     4 energy =  -75.6974919176 delta = 5.73787e-03
                112503 integrals
  Total integration points = 33116
  Integrated electron density error = 0.000002331842
  iter     5 energy =  -75.6978359878 delta = 1.41499e-03
                112504 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021076
  iter     6 energy =  -75.6978346931 delta = 1.12336e-04
                112506 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021198
  iter     7 energy =  -75.6978347074 delta = 1.02083e-05
                112229 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021198
  iter     8 energy =  -75.6978347076 delta = 1.11136e-06
                112507 integrals
  Total integration points = 61780
  Integrated electron density error = 0.000000021208
  iter     9 energy =  -75.6978347076 delta = 1.13883e-07

  HOMO is     1 B3u =  -0.204097
  LUMO is     1 B3g =   0.063781

  total scf energy =  -75.6978347076

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

  Total integration points = 61780
  Integrated electron density error = 0.000000019773
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0272437290
       2   C   0.0000000000   0.0000000000  -0.0577079993
       3   C  -0.0000000000  -0.0000000000   0.0577079993
       4   H   0.0000000000   0.0000000000   0.0272437290
Value of the MolecularEnergy:  -75.6978347076


  Gradient of the MolecularEnergy:
      1   -0.0328262142
      2   -0.0873136722

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.984800e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.984800e-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: C2H2
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6496819172]
           2     C [    0.0000000000     0.0000000000     0.5927241884]
           3     C [    0.0000000000     0.0000000000    -0.5927241884]
           4     H [    0.0000000000     0.0000000000    -1.6496819172]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.05696    1    2         H-C
        STRE       s2     1.18545    2    3         C-C
        STRE       s3     1.05696    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

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

    GaussianBasisSet:
      nbasis = 34
      nshell = 12
      nprim  = 30
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.246439  0.753561
        2    C   -0.246439  3.009298  3.234709  0.002432
        3    C   -0.246439  3.009298  3.234709  0.002432
        4    H    0.246439  0.753561

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 3 0 0 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_c2h2hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.06 6.06
  NAO:                        0.03 0.02
  calc:                       5.90 5.90
    compute gradient:         2.29 2.30
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.26 2.26
        grad:                 2.26 2.26
          integrate:          2.00 2.00
          two-body:           0.17 0.17
            contribution:     0.13 0.13
              start thread:   0.13 0.13
              stop thread:    0.00 0.00
            setup:            0.04 0.04
    vector:                   3.61 3.61
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   3.49 3.47
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.25 3.26
        local data:           0.00 0.00
        setup:                0.04 0.03
        start thread:         0.08 0.09
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.04 0.03
  input:                      0.13 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:52:22 2005

