
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n121
  Start Time: Sun Jan  9 18:37:30 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-pv5z.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):            21     8     8     8     5    15    15    15
        Maximum orthogonalization residual = 4.19762
        Minimum orthogonalization residual = 4.60201e-05
        The number of electrons in the projected density = 17.9947

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 95

  Molecular formula Ar

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_arscfccpv5zd2h
    restart_file  = basis2_arscfccpv5zd2h.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 = 14528002 bytes
  integral cache = 17399038 bytes
  nuclear repulsion energy =    0.0000000000

               2244605 integrals
  iter     1 energy = -525.7399268115 delta = 1.53906e+00
               2244605 integrals
  iter     2 energy = -526.8082392564 delta = 1.51630e+00
               2244605 integrals
  iter     3 energy = -526.8170125054 delta = 4.34734e-03
               2244605 integrals
  iter     4 energy = -526.8173181013 delta = 1.63039e-03
               2244605 integrals
  iter     5 energy = -526.8173407301 delta = 1.87185e-04
               2244605 integrals
  iter     6 energy = -526.8173419800 delta = 6.33637e-05
               2244605 integrals
  iter     7 energy = -526.8173419940 delta = 7.00452e-06
               2244605 integrals
  iter     8 energy = -526.8173419942 delta = 6.49164e-07
               2246105 integrals
  iter     9 energy = -526.8173419942 delta = 4.26340e-08

  HOMO is     2 B1u =  -0.590969
  LUMO is     3 B1u =   0.319922

  total scf energy = -526.8173419942

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

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8173419942


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.506926e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.506926e-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 = 95
    nshell = 20
    nprim  = 42
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ar    0.000000  6.000000  12.000000  0.000000  0.000000  0.000000  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_arscfccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         23.15 23.18
  NAO:                         0.61  0.61
  calc:                       21.45 21.46
    compute gradient:          4.35  4.35
      nuc rep:                 0.00  0.00
      one electron gradient:   0.27  0.28
      overlap gradient:        0.27  0.27
      two electron gradient:   3.81  3.81
        contribution:          0.01  0.02
          start thread:        0.01  0.01
          stop thread:         0.00  0.00
        setup:                 3.80  3.80
    vector:                   17.10 17.10
      density:                 0.00  0.01
      evals:                   0.02  0.01
      extrap:                  0.01  0.02
      fock:                   16.55 16.55
        accum:                 0.00  0.00
        ao_gmat:              11.88 11.85
          start thread:       11.86 11.84
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.02
        setup:                 2.21  2.19
        sum:                   0.00  0.00
        symm:                  2.19  2.19
  input:                       1.09  1.11
    vector:                    0.02  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 18:37:53 2005

