
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:51:12 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 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 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     2     1     0     4     1     2
      Maximum orthogonalization residual = 2.29762
      Minimum orthogonalization residual = 0.182409
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 40188 bytes
      integral cache = 31958132 bytes
      nuclear repulsion energy =   33.6897448356

                      2825 integrals
      iter     1 energy =  -76.8725503413 delta = 4.14284e-01
                      2832 integrals
      iter     2 energy =  -77.0677038686 delta = 9.86914e-02
                      2822 integrals
      iter     3 energy =  -77.0734499683 delta = 1.84029e-02
                      2878 integrals
      iter     4 energy =  -77.0736230529 delta = 3.55028e-03
                      2823 integrals
      iter     5 energy =  -77.0736248052 delta = 3.77312e-04
                      2886 integrals
      iter     6 energy =  -77.0736247364 delta = 1.18369e-05
                      2886 integrals
      iter     7 energy =  -77.0736247364 delta = 1.09273e-06

      HOMO is     1 B2u =  -0.331888
      LUMO is     1 B3g =   0.323866

      total scf energy =  -77.0736247364

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            10     1     5     3     1    10     3     5
        Maximum orthogonalization residual = 6.23398
        Minimum orthogonalization residual = 0.00725393
        The number of electrons in the projected density = 15.9845

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula C2H4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_c2h4hfsultrafine631gsauto
    restart_file  = dft_c2h4hfsultrafine631gsauto.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 = 178976 bytes
  integral cache = 31809168 bytes
  nuclear repulsion energy =   33.6897448356

                119947 integrals
  Total integration points = 8098
  Integrated electron density error = 0.000372664219
  iter     1 energy =  -76.7367643988 delta = 1.29567e-01
                120698 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000089962957
  iter     2 energy =  -76.8271750073 delta = 2.92258e-02
                120169 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000081580379
  iter     3 energy =  -76.8274546945 delta = 6.22273e-03
                119940 integrals
  Total integration points = 22634
  Integrated electron density error = 0.000086569162
  iter     4 energy =  -76.8295907428 delta = 3.96169e-03
                120751 integrals
  Total integration points = 49278
  Integrated electron density error = -0.000026144650
  iter     5 energy =  -76.8298340090 delta = 1.01933e-03
                120756 integrals
  Total integration points = 239490
  Integrated electron density error = 0.000000045176
  iter     6 energy =  -76.8298357885 delta = 8.10769e-05
                120759 integrals
  Total integration points = 611154
  Integrated electron density error = -0.000000000981
  iter     7 energy =  -76.8298357935 delta = 5.63268e-06
                120762 integrals
  Total integration points = 611154
  Integrated electron density error = -0.000000000980
  iter     8 energy =  -76.8298357936 delta = 4.53176e-07
                120279 integrals
  Total integration points = 611154
  Integrated electron density error = -0.000000000980
  iter     9 energy =  -76.8298357936 delta = 1.68275e-07

  HOMO is     1 B2u =  -0.192762
  LUMO is     1 B3g =   0.028049

  total scf energy =  -76.8298357936

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

  Total integration points = 611154
  Integrated electron density error = -0.000000001375
  Total Gradient:
       1   C  -0.0000000000   0.0000000000  -0.0096468697
       2   C   0.0000000000  -0.0000000000   0.0096468697
       3   H  -0.0222544495   0.0000000000   0.0141353771
       4   H   0.0222544495   0.0000000000   0.0141353771
       5   H  -0.0222544495  -0.0000000000  -0.0141353771
       6   H   0.0222544495  -0.0000000000  -0.0141353771
Value of the MolecularEnergy:  -76.8298357936


  Gradient of the MolecularEnergy:
      1   -0.0002219164
      2   -0.0499571376
      3   -0.0415015342

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.444403e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.444403e-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: C2H4
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.6584663935]
           2     C [    0.0000000000     0.0000000000    -0.6584663935]
           3     H [    0.9143341544     0.0000000000    -1.2257013122]
           4     H [   -0.9143341544    -0.0000000000    -1.2257013122]
           5     H [    0.9143341544     0.0000000000     1.2257013122]
           6     H [   -0.9143341544     0.0000000000     1.2257013122]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

      Bonds:
        STRE       s1     1.31693    1    2         C-C
        STRE       s2     1.07599    2    3         C-H
        STRE       s3     1.07599    2    4         C-H
        STRE       s4     1.07599    1    5         C-H
        STRE       s5     1.07599    1    6         C-H
      Bends:
        BEND       b1   121.81465    1    2    3      C-C-H
        BEND       b2   121.81465    1    2    4      C-C-H
        BEND       b3   116.37070    3    2    4      H-C-H
        BEND       b4   121.81465    2    1    5      C-C-H
        BEND       b5   121.81465    2    1    6      C-C-H
        BEND       b6   116.37070    5    1    6      H-C-H
      Torsions:
        TORS       t1     0.00000    5    1    2    3   H-C-C-H
        TORS       t2   180.00000    6    1    2    3   H-C-C-H
        TORS       t3   180.00000    5    1    2    4   H-C-C-H
        TORS       t4    -0.00000    6    1    2    4   H-C-C-H
      Out of Plane:
        OUT        o1     0.00000    5    1    2    6   H-C-C-H
        OUT        o2    -0.00000    6    1    2    5   H-C-C-H
        OUT        o3     0.00000    3    2    1    4   H-C-C-H
        OUT        o4    -0.00000    4    2    1    3   H-C-C-H

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

    GaussianBasisSet:
      nbasis = 38
      nshell = 16
      nprim  = 38
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.458932  3.056694  3.399244  0.002994
        2    C   -0.458932  3.056694  3.399244  0.002994
        3    H    0.229466  0.770534
        4    H    0.229466  0.770534
        5    H    0.229466  0.770534
        6    H    0.229466  0.770534

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 3 0 1 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_c2h4hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         66.42 66.42
  NAO:                         0.03  0.03
  calc:                       66.24 66.24
    compute gradient:         36.23 36.23
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:  36.18 36.18
        grad:                 36.18 36.18
          integrate:          35.82 35.83
          two-body:            0.22  0.22
            contribution:      0.18  0.17
              start thread:    0.18  0.17
              stop thread:     0.00  0.00
            setup:             0.04  0.05
    vector:                   30.01 30.01
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                   29.85 29.83
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            29.57 29.58
        local data:            0.00  0.00
        setup:                 0.05  0.03
        start thread:          0.11  0.11
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.05  0.04
  input:                       0.15  0.15
    vector:                    0.05  0.05
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.04  0.03
        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:                  0.01  0.01

  End Time: Sun Jan  9 18:52:19 2005

