
                    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 06:10:19 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 c2v

  IntCoorGen: generated 10 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 9 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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):             5     0     2     2
      Maximum orthogonalization residual = 2.29749
      Minimum orthogonalization residual = 0.226287
      docc = [ 3 0 1 1 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             5     0     2     2
  Maximum orthogonalization residual = 2.29749
  Minimum orthogonalization residual = 0.226287
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 52090 bytes
      integral cache = 31947190 bytes
      nuclear repulsion energy =   13.3191917955

                       873 integrals
      iter     1 energy =  -39.4842882897 delta = 4.72940e-01
                       873 integrals
      iter     2 energy =  -39.7151330155 delta = 1.76721e-01
                       873 integrals
      iter     3 energy =  -39.7254040638 delta = 3.35931e-02
                       873 integrals
      iter     4 energy =  -39.7259608464 delta = 8.78512e-03
                       873 integrals
      iter     5 energy =  -39.7259654626 delta = 8.86152e-04
                       873 integrals
      iter     6 energy =  -39.7259654632 delta = 1.01403e-05

      HOMO is     3  A1 =  -0.513932
      LUMO is     4  A1 =   0.704484

      total scf energy =  -39.7259654632

  docc = [ 3 0 1 1 ]
  nbasis = 9

  Molecular formula CH4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_ch4_c2v_scfsto3gauto
    restart_file  = symm3_ch4_c2v_scfsto3gauto.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 = 52090 bytes
  integral cache = 31947190 bytes
  nuclear repulsion energy =   13.3191917955

                   873 integrals
  iter     1 energy =  -39.7259654632 delta = 4.59748e-01
                   873 integrals
  iter     2 energy =  -39.7259654632 delta = 2.14669e-08
                   873 integrals
  iter     3 energy =  -39.7259654632 delta = 1.00968e-08

  HOMO is     3  A1 =  -0.513932
  LUMO is     4  A1 =   0.704484

  total scf energy =  -39.7259654632

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

  Total Gradient:
       1   C  -0.0000000000   0.0000000000  -0.0000000000
       2   H  -0.0000000000   0.0116459282   0.0081551752
       3   H   0.0116459282  -0.0000000000  -0.0081551752
       4   H  -0.0000000000  -0.0116459282   0.0081551752
       5   H  -0.0116459282  -0.0000000000  -0.0081551752

  Value of the MolecularEnergy:  -39.7259654632


  Gradient of the MolecularEnergy:
      1    0.0284345347

  Function Parameters:
    value_accuracy    = 3.653999e-10 (1.000000e-08) (computed)
    gradient_accuracy = 3.653999e-08 (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: CH4
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.0000000000]
         2     H [   -0.0000000000     0.8978879892     0.6346005682]
         3     H [    0.8978879892     0.0000000000    -0.6346005682]
         4     H [   -0.0000000000    -0.8978879892     0.6346005682]
         5     H [   -0.8978879892    -0.0000000000    -0.6346005682]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.09951    1    2         C-H
      STRE       s2     1.09951    1    3         C-H
      STRE       s3     1.09951    1    4         C-H
      STRE       s4     1.09951    1    5         C-H
    Bends:
      BEND       b1   109.45837    2    1    3      H-C-H
      BEND       b2   109.49693    2    1    4      H-C-H
      BEND       b3   109.45837    3    1    4      H-C-H
      BEND       b4   109.45837    2    1    5      H-C-H
      BEND       b5   109.49693    3    1    5      H-C-H
      BEND       b6   109.45837    4    1    5      H-C-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 9
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.192240  3.076757  3.115482
      2    H    0.048060  0.951940
      3    H    0.048060  0.951940
      4    H    0.048060  0.951940
      5    H    0.048060  0.951940

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "symm3_ch4_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.30 0.31
  NAO:                        0.01 0.01
  calc:                       0.08 0.10
    compute gradient:         0.06 0.06
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.05
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.02 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.00
          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:                 0.01 0.00
  input:                      0.20 0.20
    vector:                   0.05 0.05
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Apr  7 06:10:19 2002

