
                    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 14:23:36 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.
  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 /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 B3u =  -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_c2h2nsscfccpv5zauto
    restart_file  = symm2_c2h2nsscfccpv5zauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 26985002 bytes
  integral cache = 4330550 bytes
  nuclear repulsion energy =   25.3653876497

             413563372 integrals
  iter     1 energy =  -76.6713545818 delta = 1.40744e-02
             414411413 integrals
  iter     2 energy =  -76.8468207888 delta = 7.24699e-03
             424813290 integrals
  iter     3 energy =  -76.8545203233 delta = 5.87653e-04
             407041224 integrals
  iter     4 energy =  -76.8554285896 delta = 1.51833e-04
             402635840 integrals
  iter     5 energy =  -76.8555615368 delta = 6.91573e-05
             439600252 integrals
  iter     6 energy =  -76.8555645714 delta = 9.22839e-06
             413043715 integrals
  iter     7 energy =  -76.8555649874 delta = 4.59158e-06

  HOMO is     1 B3u =  -0.420768
  LUMO is     3 B1u =   0.104173

  total scf energy =  -76.8555649874

  Value of the MolecularEnergy:  -76.8555649874

  Function Parameters:
    value_accuracy    = 3.989692e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      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
      symmetry_frame = [
        [ -0.4082482904638630  0.7071067811865475  0.5773502691896257]
        [ -0.4082482904638630 -0.7071067811865475  0.5773502691896257]
        [  0.8164965809277260 -0.0000000000000000  0.5773502691896257]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.9526279442     0.9526279442     0.9526279442]
         2     C [    0.3348631561     0.3348631561     0.3348631561]
         3     C [   -0.3348631561    -0.3348631561    -0.3348631561]
         4     H [   -0.9526279442    -0.9526279442    -0.9526279442]
      }
    )
    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    0.226835  0.771240  0.001074  0.000586  0.000262  0.000002
      2    C   -0.226835  2.992179  3.221254  0.006072  0.006525  0.000360  0.000444
      3    C   -0.226835  2.992179  3.221254  0.006072  0.006525  0.000360  0.000444
      4    H    0.226835  0.771240  0.001074  0.000586  0.000262  0.000002

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

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

  The following keywords in "symm2_c2h2nsscfccpv5zauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                             CPU    Wall
mpqc:                    2122.32 2353.40
  NAO:                      6.17    6.17
  calc:                  2111.22 2342.30
    vector:              2111.21 2342.30
      density:              0.05    0.05
      evals:                0.25    0.24
      extrap:               0.20    0.19
      fock:              2102.66 2333.75
        accum:              0.00    0.00
        ao_gmat:         2087.39 2318.47
          start thread:  2087.36 2090.49
          stop thread:      0.00  227.97
        init pmax:          0.01    0.02
        local data:         0.15    0.16
        setup:              6.80    6.79
        sum:                0.00    0.00
        symm:               7.56    7.56
  input:                    4.93    4.92
    vector:                 0.09    0.08
      density:              0.02    0.00
      evals:                0.01    0.01
      extrap:               0.02    0.01
      fock:                 0.03    0.05
        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    0.02
        sum:                0.00    0.00
        symm:               0.00    0.02

  End Time: Sat Apr  6 15:02:50 2002

