
                    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 05:06:00 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-pvqz.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 7 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  docc = [ 7 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm2_c2h2scfccpvqzc1
    restart_file  = symm2_c2h2scfccpvqzc1.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 = 7338848 bytes
  integral cache = 24428592 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            12
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      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     7   A =  -0.366169
      LUMO is     8   A =   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):           170
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  nuclear repulsion energy =   25.3653876497

             101862521 integrals
  iter     1 energy =  -76.6772200294 delta = 2.65874e-02
             103389290 integrals
  iter     2 energy =  -76.8458170929 delta = 1.22638e-02
             105518071 integrals
  iter     3 energy =  -76.8534149414 delta = 1.13600e-03
             103272067 integrals
  iter     4 energy =  -76.8543318786 delta = 3.43039e-04
             102417092 integrals
  iter     5 energy =  -76.8544465357 delta = 1.44918e-04
             107064580 integrals
  iter     6 energy =  -76.8544493568 delta = 2.18255e-05
             102946466 integrals
  iter     7 energy =  -76.8544496807 delta = 8.19563e-06
             108028176 integrals
  iter     8 energy =  -76.8544496829 delta = 6.12292e-07
             103082094 integrals
  iter     9 energy =  -76.8544496831 delta = 2.04067e-07
             108881168 integrals
  iter    10 energy =  -76.8544496831 delta = 3.38175e-08

  HOMO is     7   A =  -0.420420
  LUMO is     8   A =   0.131409

  total scf energy =  -76.8544496831

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

  Total Gradient:
       1   H  -0.0000000000   0.0000000000   0.0130526463
       2   C   0.0000000000   0.0000000000  -0.0622487849
       3   C  -0.0000000000  -0.0000000000   0.0622487849
       4   H   0.0000000000   0.0000000000  -0.0130526463

  Value of the MolecularEnergy:  -76.8544496831


  Gradient of the MolecularEnergy:
      1   -0.0478395695
      2   -0.0217342770

  Function Parameters:
    value_accuracy    = 6.002946e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.002946e-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 = c1
      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 = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230654  0.767869  0.001283  0.000165  0.000029
      2    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      3    C   -0.230654  2.991112  3.227918  0.006697  0.004752  0.000175
      4    H    0.230654  0.767869  0.001283  0.000165  0.000029

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 7 ]

  The following keywords in "symm2_c2h2scfccpvqzc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         728.30 797.63
  NAO:                          0.71   0.71
  calc:                       727.44 796.75
    compute gradient:         256.56 295.02
      nuc rep:                  0.00   0.00
      one electron gradient:    2.22   2.18
      overlap gradient:         0.57   0.58
      two electron gradient:  253.77 292.26
        contribution:         240.59 279.04
          start thread:       240.57 248.26
          stop thread:          0.00  30.77
        setup:                 13.18  13.22
    vector:                   470.87 501.73
      density:                  0.37   0.39
      evals:                    2.38   2.37
      extrap:                   1.62   1.62
      fock:                   464.44 495.30
        accum:                  0.00   0.00
        ao_gmat:              464.24 495.10
          start thread:       464.22 479.80
          stop thread:          0.00  15.29
        init pmax:              0.02   0.01
        local data:             0.04   0.08
        setup:                  0.05   0.02
        sum:                    0.00   0.00
        symm:                   0.08   0.06
      vector:                   0.03   0.05
        density:                0.00   0.00
        evals:                  0.00   0.00
        extrap:                 0.01   0.00
        fock:                   0.00   0.03
          accum:                0.00   0.00
          ao_gmat:              0.00   0.03
            start thread:       0.00   0.02
            stop thread:        0.00   0.01
          init pmax:            0.00   0.00
          local data:           0.00   0.00
          setup:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.15   0.16

  End Time: Sun Apr  7 05:19:17 2002

