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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 20:43:31 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):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 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

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   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):           112    40    70    70
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  docc = [ 5 0 1 1 ]
  nbasis = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm2_c2h2scfccpv5zc2v
    restart_file  = symm2_c2h2scfccpv5zc2v.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

             844798808 integrals
  iter     1 energy =  -76.6713545817 delta = 1.39548e-02
             847100070 integrals
  iter     2 energy =  -76.8468207887 delta = 7.09327e-03
             868288591 integrals
  iter     3 energy =  -76.8545207203 delta = 5.67427e-04
             843295711 integrals
  iter     4 energy =  -76.8554285178 delta = 1.46775e-04
             836260294 integrals
  iter     5 energy =  -76.8555617302 delta = 6.78478e-05
             889273866 integrals
  iter     6 energy =  -76.8555645732 delta = 8.73859e-06
             850643243 integrals
  iter     7 energy =  -76.8555649874 delta = 4.54110e-06
             898346485 integrals
  iter     8 energy =  -76.8555649900 delta = 3.86121e-07
             845775056 integrals
  iter     9 energy =  -76.8555649902 delta = 1.17935e-07
             906242931 integrals
  iter    10 energy =  -76.8555649902 delta = 1.45850e-08

  HOMO is     1  B2 =  -0.420763
  LUMO is     6  A1 =   0.104172

  total scf energy =  -76.8555649902

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131072036
       2   C   0.0000000000   0.0000000000  -0.0622734480
       3   C   0.0000000000   0.0000000000   0.0622734480
       4   H   0.0000000000   0.0000000000  -0.0131072036

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729884
      2   -0.0216585812

  Function Parameters:
    value_accuracy    = 3.061992e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.061992e-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 = c2v
      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 = [ 5 0 1 1 ]

  The following keywords in "symm2_c2h2scfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU     Wall
mpqc:                         9998.11 10199.83
  NAO:                           5.37     5.37
  calc:                       9988.01 10189.73
    compute gradient:         3564.59  3743.45
      nuc rep:                   0.00     0.00
      one electron gradient:    14.70    14.70
      overlap gradient:          2.89     2.89
      two electron gradient:  3546.99  3725.86
        contribution:         3456.24  3635.11
          start thread:       3456.20  3469.92
          stop thread:           0.00   165.14
        setup:                  90.75    90.75
    vector:                   6423.42  6446.27
      density:                   0.21     0.20
      evals:                     1.12     1.13
      extrap:                    0.82     0.81
      fock:                   6413.19  6436.03
        accum:                   0.00     0.00
        ao_gmat:              6399.69  6422.55
          start thread:       6399.66  6422.53
          stop thread:           0.00     0.00
        init pmax:               0.03     0.03
        local data:              0.22     0.23
        setup:                   5.58     5.57
        sum:                     0.00     0.00
        symm:                    6.59     6.59
  input:                         4.73     4.73
    vector:                      0.07     0.07
      density:                   0.02     0.00
      evals:                     0.00     0.00
      extrap:                    0.01     0.01
      fock:                      0.04     0.05
        accum:                   0.00     0.00
        ao_gmat:                 0.03     0.02
          start thread:          0.03     0.02
          stop thread:           0.00     0.00
        init pmax:               0.00     0.00
        local data:              0.00     0.00
        setup:                   0.01     0.01
        sum:                     0.00     0.00
        symm:                    0.00     0.01

  End Time: Sat Apr  6 23:33:31 2002

