
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n113
  Start Time: Sun Jan  9 18:48:39 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/aug-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):             9     2     2     2     0     4     4     4
        Maximum orthogonalization residual = 2.21889
        Minimum orthogonalization residual = 0.0494084
        The number of electrons in the projected density = 17.9495

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 27

  Molecular formula Ar

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_arscfaugccpvdzd2h
    restart_file  = basis2_arscfaugccpvdzd2h.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 = 217764 bytes
  integral cache = 31776188 bytes
  nuclear repulsion energy =    0.0000000000

                 65911 integrals
  iter     1 energy = -526.6117400785 delta = 2.67313e-01
                 63760 integrals
  iter     2 energy = -526.7945169040 delta = 5.00228e-02
                 65911 integrals
  iter     3 energy = -526.8006324837 delta = 1.27204e-02
                 66046 integrals
  iter     4 energy = -526.8009590605 delta = 1.73550e-03
                 66046 integrals
  iter     5 energy = -526.8009723510 delta = 5.14652e-04
                 66046 integrals
  iter     6 energy = -526.8009724012 delta = 2.24754e-05
                 66046 integrals
  iter     7 energy = -526.8009724025 delta = 5.05856e-06
                 66046 integrals
  iter     8 energy = -526.8009724025 delta = 1.29751e-07
                 66046 integrals
  iter     9 energy = -526.8009724025 delta = 1.57234e-08

  HOMO is     2 B3u =  -0.592267
  LUMO is     3 B3u =   0.149798

  total scf energy = -526.8009724025

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

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8009724025


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.557208e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.557208e-08 (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 = 27
    nshell = 8
    nprim  = 24
    name = "aug-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_arscfaugccpvdzd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         1.79 1.81
  NAO:                        0.02 0.02
  calc:                       1.67 1.67
    compute gradient:         0.46 0.46
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.45 0.45
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.45 0.45
    vector:                   1.21 1.21
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.12 1.12
        accum:                0.00 0.00
        ao_gmat:              1.01 1.03
          start thread:       1.01 1.03
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.06 0.04
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.10 0.12
    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 18:48:41 2005

