
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:22 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7     0     2     2
      Maximum orthogonalization residual = 1.93971
      Minimum orthogonalization residual = 0.168353
      docc = [ 5 0 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             7     0     2     2
  Maximum orthogonalization residual = 1.93971
  Minimum orthogonalization residual = 0.168353
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 40974 bytes
      integral cache = 31957970 bytes
      nuclear repulsion energy =   23.3830919937

                      3399 integrals
      iter     1 energy =  -91.5329597750 delta = 5.30509e-01
                      3393 integrals
      iter     2 energy =  -91.6402471689 delta = 1.34878e-01
                      3457 integrals
      iter     3 energy =  -91.6551010971 delta = 6.32255e-02
                      3398 integrals
      iter     4 energy =  -91.6725859134 delta = 3.12740e-02
                      3471 integrals
      iter     5 energy =  -91.6726718254 delta = 3.97302e-03
                      3398 integrals
      iter     6 energy =  -91.6726890225 delta = 1.55223e-03
                      3476 integrals
      iter     7 energy =  -91.6726891764 delta = 8.34061e-05
                      3398 integrals
      iter     8 energy =  -91.6726891772 delta = 8.40145e-06

      HOMO is     1  B1 =  -0.426894
      LUMO is     2  B1 =   0.337219

      total scf energy =  -91.6726891772

  docc = [ 5 0 1 1 ]
  nbasis = 11

  Molecular formula CHN

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_hcn_c2v_scfsto3gauto
    restart_file  = symm3_hcn_c2v_scfsto3gauto.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 = 40974 bytes
  integral cache = 31957970 bytes
  nuclear repulsion energy =   23.3830919937

                  3399 integrals
  iter     1 energy =  -91.6726809748 delta = 5.50125e-01
                  3476 integrals
  iter     2 energy =  -91.6726891769 delta = 5.28875e-06
                  3398 integrals
  iter     3 energy =  -91.6726891769 delta = 2.35613e-06
                  3398 integrals
  iter     4 energy =  -91.6726891769 delta = 8.08157e-07
                  3398 integrals
  iter     5 energy =  -91.6726891769 delta = 5.73035e-07
                  3477 integrals
  iter     6 energy =  -91.6726891774 delta = 2.87494e-07
                  3448 integrals
  iter     7 energy =  -91.6726891774 delta = 1.34851e-06

  HOMO is     1  B2 =  -0.426894
  LUMO is     2  B1 =   0.337219

  total scf energy =  -91.6726891774

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0073483021
       2   C   0.0000000000   0.0000000000  -0.0795219328
       3   N   0.0000000000   0.0000000000   0.0868702349

  Value of the MolecularEnergy:  -91.6726891774


  Gradient of the MolecularEnergy:
      1    0.0562304979
      2    0.0666225664

  Function Parameters:
    value_accuracy    = 4.933434e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.933434e-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: CHN
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000    -1.6514624973]
         2     C [    0.0000000000     0.0000000000    -0.5725651754]
         3     N [    0.0000000000     0.0000000000     0.6095209774]
      }
    )
    Atomic Masses:
        1.00783   12.00000   14.00307

    Bonds:
      STRE       s1     1.07890    1    2         H-C
      STRE       s2     1.18209    2    3         C-N
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-N
      LINOP      b2     0.00000    1    2    3      H-C-N

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

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 15
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    H    0.102768  0.897232
      2    C    0.034748  3.099435  2.865816
      3    N   -0.137517  3.721594  3.415923

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm3_hcn_c2v_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.38 0.42
  NAO:                        0.01 0.01
  calc:                       0.15 0.18
    compute gradient:         0.10 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.08 0.09
        contribution:         0.02 0.04
          start thread:       0.02 0.02
          stop thread:        0.00 0.02
        setup:                0.06 0.05
    vector:                   0.05 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.01 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.02
          start thread:       0.00 0.01
          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:                 0.00 0.01
  input:                      0.21 0.22
    vector:                   0.06 0.08
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.05 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02

  End Time: Sun Apr  7 06:10:22 2002

