
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 03:31:29 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      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 = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            56    20    35    35    20    56    35    35
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm2_c2h2scfccpv5zd2h
    restart_file  = symm2_c2h2scfccpv5zd2h.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 = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             422874118 integrals
  iter     1 energy =  -76.6713545816 delta = 1.40742e-02
             424021384 integrals
  iter     2 energy =  -76.8468207887 delta = 7.24674e-03
             432165278 integrals
  iter     3 energy =  -76.8545203313 delta = 5.87659e-04
             418709794 integrals
  iter     4 energy =  -76.8554285874 delta = 1.51828e-04
             414873988 integrals
  iter     5 energy =  -76.8555615368 delta = 6.91563e-05
             443894706 integrals
  iter     6 energy =  -76.8555645713 delta = 9.22797e-06
             422706379 integrals
  iter     7 energy =  -76.8555649874 delta = 4.59278e-06
             449672548 integrals
  iter     8 energy =  -76.8555649900 delta = 3.98812e-07
             423291797 integrals
  iter     9 energy =  -76.8555649902 delta = 1.18466e-07
             453626976 integrals
  iter    10 energy =  -76.8555649902 delta = 1.44930e-08

  HOMO is     1 B2u =  -0.420763
  LUMO is     3 B1u =   0.104172

  total scf energy =  -76.8555649902

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131072035
       2   C   0.0000000000   0.0000000000  -0.0622734477
       3   C   0.0000000000   0.0000000000   0.0622734477
       4   H   0.0000000000   0.0000000000  -0.0131072035

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729882
      2   -0.0216585811

  Function Parameters:
    value_accuracy    = 3.147052e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.147052e-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     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    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 = 292
    nshell = 70
    nprim  = 100
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226845  2.992184  3.221260  0.006072  0.006525  0.000360  0.000444
      4    H    0.226845  0.771231  0.001074  0.000586  0.000262  0.000002

  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 ]

  The following keywords in "symm2_c2h2scfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         4811.28 5653.23
  NAO:                           6.24    6.29
  calc:                       4800.14 5641.68
    compute gradient:         1764.61 2150.73
      nuc rep:                   0.00    0.00
      one electron gradient:    15.78   15.83
      overlap gradient:          3.25    3.33
      two electron gradient:  1745.58 2131.56
        contribution:         1652.87 2038.25
          start thread:       1652.82 1733.96
          stop thread:           0.00  304.25
        setup:                  92.71   93.31
    vector:                   3035.53 3490.95
      density:                   0.06    0.07
      evals:                     0.37    0.35
      extrap:                    0.27    0.29
      fock:                   3026.73 3482.16
        accum:                   0.00    0.00
        ao_gmat:              3004.93 3460.31
          start thread:       3004.88 3124.14
          stop thread:           0.00  336.00
        init pmax:               0.03    0.03
        local data:              0.21    0.24
        setup:                   9.66    9.70
        sum:                     0.00    0.00
        symm:                   10.78   10.81
  input:                         4.89    4.89
    vector:                      0.08    0.08
      density:                   0.00    0.00
      evals:                     0.01    0.01
      extrap:                    0.00    0.01
      fock:                      0.06    0.05
        accum:                   0.00    0.00
        ao_gmat:                 0.02    0.01
          start thread:          0.02    0.01
          stop thread:           0.00    0.00
        init pmax:               0.01    0.00
        local data:              0.00    0.00
        setup:                   0.01    0.02
        sum:                     0.00    0.00
        symm:                    0.02    0.02

  End Time: Sun Apr  7 05:05:42 2002

