
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:16 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 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/3-21g.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     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  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 = 31983614 bytes
      nuclear repulsion energy =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             5     0     0     0     0     4     2     2
        Maximum orthogonalization residual = 3.0302
        Minimum orthogonalization residual = 0.0464421
        The number of electrons in the projected density = 5.99436

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 13

  Molecular formula H2Be

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_beh2scf321gd2h
    restart_file  = basis1_beh2scf321gd2h.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 = 15980 bytes
  integral cache = 31982564 bytes
  nuclear repulsion energy =    3.4600050896

                  3913 integrals
  iter     1 energy =  -15.6579789378 delta = 2.31596e-01
                  3991 integrals
  iter     2 energy =  -15.6725530459 delta = 2.17087e-02
                  3913 integrals
  iter     3 energy =  -15.6728286676 delta = 3.59701e-03
                  3993 integrals
  iter     4 energy =  -15.6728325905 delta = 6.07377e-04
                  3944 integrals
  iter     5 energy =  -15.6728326615 delta = 9.00095e-05
                  3994 integrals
  iter     6 energy =  -15.6728326538 delta = 4.83906e-06
                  3946 integrals
  iter     7 energy =  -15.6728326539 delta = 8.62757e-07
                  3994 integrals
  iter     8 energy =  -15.6728326538 delta = 1.41729e-08

  HOMO is     1 B1u =  -0.452679
  LUMO is     1 B2u =   0.082601

  total scf energy =  -15.6728326538

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

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0131776906
       3   H   0.0000000000   0.0000000000   0.0131776906
Value of the MolecularEnergy:  -15.6728326538


  Gradient of the MolecularEnergy:
      1   -0.0186360688

  Function Parameters:
    value_accuracy    = 1.659183e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.659183e-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: H2Be
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3000000000]
         3     H [    0.0000000000     0.0000000000    -1.3000000000]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.30000    1    2         Be-H
      STRE       s2     1.30000    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

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

  GaussianBasisSet:
    nbasis = 13
    nshell = 7
    nprim  = 12
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Be    1.174667  2.704640  0.120693
      2    H   -0.587334  1.587334
      3    H   -0.587334  1.587334

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "basis1_beh2scf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.17 0.17
  NAO:                        0.01 0.01
  calc:                       0.07 0.07
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.06 0.05
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        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:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.09 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 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:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sun Jan  9 18:47:16 2005

