
                    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 15:06:00 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-pv5z.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 = 292

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm2_c2h2scfccpv5zc1
    restart_file  = symm2_c2h2scfccpv5zc1.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
  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):           292
        Maximum orthogonalization residual = 7.6408
        Minimum orthogonalization residual = 6.19719e-06
        The number of electrons in the projected density = 13.9973

  nuclear repulsion energy =   25.3653876497

             844798808 integrals
  iter     1 energy =  -76.6713545817 delta = 1.39550e-02
             847100070 integrals
  iter     2 energy =  -76.8468207887 delta = 7.09357e-03
             868288591 integrals
  iter     3 energy =  -76.8545207117 delta = 5.67433e-04
             843295711 integrals
  iter     4 energy =  -76.8554285186 delta = 1.46780e-04
             836260294 integrals
  iter     5 energy =  -76.8555617300 delta = 6.78481e-05
             889273866 integrals
  iter     6 energy =  -76.8555645732 delta = 8.73902e-06
             850643243 integrals
  iter     7 energy =  -76.8555649874 delta = 4.54112e-06
             898346485 integrals
  iter     8 energy =  -76.8555649900 delta = 3.86123e-07
             845775056 integrals
  iter     9 energy =  -76.8555649902 delta = 1.17939e-07
             906242931 integrals
  iter    10 energy =  -76.8555649902 delta = 1.45819e-08

  HOMO is     7   A =  -0.420763
  LUMO is     8   A =   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  -0.0622734481
       3   C  -0.0000000000   0.0000000000   0.0622734481
       4   H  -0.0000000000  -0.0000000000  -0.0131072036

  Value of the MolecularEnergy:  -76.8555649902


  Gradient of the MolecularEnergy:
      1   -0.0478729885
      2   -0.0216585813

  Function Parameters:
    value_accuracy    = 3.066444e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.066444e-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 = 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 = [ 7 ]

  The following keywords in "symm2_c2h2scfccpv5zc1.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU     Wall
mpqc:                         9971.21 10139.55
  NAO:                           3.78     3.78
  calc:                       9967.24 10135.58
    compute gradient:         3568.85  3727.13
      nuc rep:                   0.00     0.00
      one electron gradient:    14.20    14.19
      overlap gradient:          2.90     2.90
      two electron gradient:  3551.75  3710.03
        contribution:         3461.14  3619.40
          start thread:       3461.10  3468.50
          stop thread:           0.00   150.85
        setup:                  90.61    90.63
    vector:                   6398.39  6408.45
      density:                   1.82     1.82
      evals:                    17.76    17.77
      extrap:                    7.88     7.86
      fock:                   6357.52  6367.60
        accum:                   0.00     0.00
        ao_gmat:              6356.95  6367.04
          start thread:       6356.95  6367.01
          stop thread:           0.00     0.00
        init pmax:               0.05     0.03
        local data:              0.21     0.23
        setup:                   0.06     0.05
        sum:                     0.00     0.00
        symm:                    0.20     0.18
      vector:                    0.05     0.05
        density:                 0.00     0.00
        evals:                   0.00     0.00
        extrap:                  0.00     0.00
        fock:                    0.03     0.02
          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:                 0.00     0.00
          sum:                   0.00     0.00
          symm:                  0.00     0.00
  input:                         0.19     0.18

  End Time: Sat Apr  6 17:55:00 2002

