
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  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 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.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     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            20    10
        Maximum orthogonalization residual = 5.39672
        Minimum orthogonalization residual = 0.0224657
        The number of electrons in the projected density = 9.97857

  docc = [ 4 1 ]
  nbasis = 30

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nh3scf631gsscs
    restart_file  = basis1_nh3scf631gsscs.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 = 135899 bytes
  integral cache = 31856661 bytes
  nuclear repulsion energy =   11.9274502439

                 81292 integrals
  iter     1 energy =  -56.0709723644 delta = 1.26305e-01
                 81616 integrals
  iter     2 energy =  -56.1855059478 delta = 2.44723e-02
                 81616 integrals
  iter     3 energy =  -56.1932800890 delta = 6.08202e-03
                 81288 integrals
  iter     4 energy =  -56.1944866115 delta = 2.53100e-03
                 81616 integrals
  iter     5 energy =  -56.1947052273 delta = 1.30399e-03
                 81292 integrals
  iter     6 energy =  -56.1947115684 delta = 2.65922e-04
                 81616 integrals
  iter     7 energy =  -56.1947119027 delta = 6.67679e-05
                 81535 integrals
  iter     8 energy =  -56.1947119727 delta = 4.22706e-05
                 81166 integrals
  iter     9 energy =  -56.1947119755 delta = 9.69218e-06
                 81616 integrals
  iter    10 energy =  -56.1947119756 delta = 8.88189e-07
                 81616 integrals
  iter    11 energy =  -56.1947119756 delta = 5.81587e-08
                 81616 integrals
  iter    12 energy =  -56.1947119756 delta = 1.46331e-08

  HOMO is     4  A' =  -0.411586
  LUMO is     5  A' =   0.222701

  total scf energy =  -56.1947119756

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

  Total Gradient:
       1   N   0.0061171452   0.0043283923  -0.0000000000
       2   H  -0.0088664732  -0.0021482398   0.0121381740
       3   H  -0.0088664732  -0.0021482398  -0.0121381740
       4   H   0.0116158011  -0.0000319127  -0.0000000000
Value of the MolecularEnergy:  -56.1947119756


  Gradient of the MolecularEnergy:
      1    0.0009811334
      2   -0.0041035266
      3    0.0237363232
      4    0.0002599439

  Function Parameters:
    value_accuracy    = 6.502917e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.502917e-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: H3N
    molecule<Molecule>: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

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

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 26
    name = "6-31G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.151320  3.500051  4.642018  0.009252
      2    H    0.383525  0.615218  0.001257
      3    H    0.383525  0.615218  0.001257
      4    H    0.384270  0.614465  0.001265

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scf631gsscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.37 0.40
  NAO:                        0.02 0.02
  calc:                       0.27 0.26
    compute gradient:         0.12 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.09 0.10
        contribution:         0.07 0.08
          start thread:       0.07 0.08
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.15 0.15
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.12
        accum:                0.00 0.00
        ao_gmat:              0.09 0.09
          start thread:       0.09 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.08 0.12
    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:           0.01 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

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

