
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:48:00 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):             6     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 1.62017
        Minimum orthogonalization residual = 0.110161
        The number of electrons in the projected density = 17.9371

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 18

  Molecular formula Ar

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_arscfccpvdzd2h
    restart_file  = basis2_arscfccpvdzd2h.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 = 210159 bytes
  integral cache = 31787105 bytes
  nuclear repulsion energy =    0.0000000000

                 18473 integrals
  iter     1 energy = -526.6155439419 delta = 3.93145e-01
                 18473 integrals
  iter     2 energy = -526.7934799860 delta = 6.81264e-02
                 18473 integrals
  iter     3 energy = -526.7995687185 delta = 1.71406e-02
                 18473 integrals
  iter     4 energy = -526.7998568458 delta = 3.09967e-03
                 18473 integrals
  iter     5 energy = -526.7998653089 delta = 6.15466e-04
                 18473 integrals
  iter     6 energy = -526.7998653097 delta = 4.47719e-06
                 18473 integrals
  iter     7 energy = -526.7998653097 delta = 5.84753e-08

  HOMO is     2 B1u =  -0.588036
  LUMO is     3 B3u =   0.797192

  total scf energy = -526.7998653097

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

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.7998653097


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 1.209681e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.209681e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 18
    nshell = 5
    nprim  = 21
    name = "cc-pVDZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ar   -0.000000  6.000000  12.000000  0.000000

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.43 1.43
  NAO:                        0.01 0.01
  calc:                       1.31 1.31
    compute gradient:         0.45 0.45
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.44 0.44
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.44 0.44
    vector:                   0.86 0.86
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.79 0.78
        accum:                0.00 0.00
        ao_gmat:              0.73 0.73
          start thread:       0.73 0.73
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.11 0.11
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          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

  End Time: Sun Jan  9 18:48:01 2005

