
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:58 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.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/sto-2g.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):             6     0     2     2
      Maximum orthogonalization residual = 1.67303
      Minimum orthogonalization residual = 0.397436
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.2338609661

                      2662 integrals
      iter     1 energy = -159.8261151657 delta = 5.83684e-01
                      2661 integrals
      iter     2 energy = -160.2975789536 delta = 1.66187e-01
                      2662 integrals
      iter     3 energy = -160.3090372439 delta = 2.83656e-02
                      2661 integrals
      iter     4 energy = -160.3098783645 delta = 8.07536e-03
                      2662 integrals
      iter     5 energy = -160.3099528514 delta = 2.64234e-03
                      2661 integrals
      iter     6 energy = -160.3099560937 delta = 7.03002e-04
                      2662 integrals
      iter     7 energy = -160.3099560473 delta = 1.63236e-05
                      2662 integrals
      iter     8 energy = -160.3099560473 delta = 1.46274e-06

      HOMO is     4  A1 =  -0.092369
      LUMO is     5  A1 =   0.456627

      total scf energy = -160.3099560473

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):             6     0     2     2
        Maximum orthogonalization residual = 1.6721
        Minimum orthogonalization residual = 0.379856
        The number of electrons in the projected density = 11.8914

  docc = [ 4 0 1 1 ]
  nbasis = 10

  Molecular formula HNa

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_nahscfsto2gc2v
    restart_file  = basis2_nahscfsto2gc2v.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 = 11458 bytes
  integral cache = 31987662 bytes
  nuclear repulsion energy =    3.2338609661

                  2662 integrals
  iter     1 energy = -155.5860597895 delta = 6.32993e-01
                  2662 integrals
  iter     2 energy = -155.6644376078 delta = 9.91954e-02
                  2653 integrals
  iter     3 energy = -155.6650923675 delta = 1.04594e-02
                  2662 integrals
  iter     4 energy = -155.6651174104 delta = 9.82445e-04
                  2661 integrals
  iter     5 energy = -155.6651191355 delta = 3.93419e-04
                  2661 integrals
  iter     6 energy = -155.6651192210 delta = 1.05200e-04
                  2662 integrals
  iter     7 energy = -155.6651192307 delta = 6.10965e-06
                  2662 integrals
  iter     8 energy = -155.6651192307 delta = 2.92747e-07
                  2657 integrals
  iter     9 energy = -155.6651192307 delta = 3.55019e-08

  HOMO is     4  A1 =  -0.232464
  LUMO is     5  A1 =   0.165657

  total scf energy = -155.6651192307

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

  Total Gradient:
       1  Na   0.0000000000   0.0000000000   0.0096094817
       2   H   0.0000000000   0.0000000000  -0.0096094817
Value of the MolecularEnergy: -155.6651192307


  Gradient of the MolecularEnergy:
      1    0.0096094817

  Function Parameters:
    value_accuracy    = 3.499853e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.499853e-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: HNa
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Na [    0.0000000000     0.0000000000     0.9000000000]
         2     H [    0.0000000000     0.0000000000    -0.9000000000]
      }
    )
    Atomic Masses:
       22.98977    1.00783

    Bonds:
      STRE       s1     1.80000    1    2         Na-H

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

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 8
    name = "STO-2G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Na    0.276528  4.673066  6.050406
      2    H   -0.276528  1.276528

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 6
    docc = [ 4 0 1 1 ]

  The following keywords in "basis2_nahscfsto2gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.13 0.13
  NAO:                        0.01 0.00
  calc:                       0.03 0.04
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.02 0.03
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.00 0.02
        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 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 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:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:48:58 2005

