
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n108
  Start Time: Sun Jan  9 18:47:26 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/aug-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):             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):           207   160
        Maximum orthogonalization residual = 11.1739
        Minimum orthogonalization residual = 1.01266e-05
        The number of electrons in the projected density = 9.99831

  docc = [ 4 1 ]
  nbasis = 367

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nh3scfaugccpv5zcs
    restart_file  = basis1_nh3scfaugccpv5zcs.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 = 13575029 bytes
  integral cache = 17344523 bytes
  nuclear repulsion energy =   11.9274502439

            1292879736 integrals
  iter     1 energy =  -56.0236763285 delta = 1.34199e-02
            1292072212 integrals
  iter     2 energy =  -56.2136632241 delta = 1.07814e-02
            1297467723 integrals
  iter     3 energy =  -56.2226313663 delta = 4.23780e-04
            1291451982 integrals
  iter     4 energy =  -56.2241868624 delta = 1.52173e-04
            1285593962 integrals
  iter     5 energy =  -56.2244040628 delta = 4.63575e-05
            1285115963 integrals
  iter     6 energy =  -56.2244883180 delta = 4.29549e-05
            1299798818 integrals
  iter     7 energy =  -56.2244928924 delta = 7.08338e-06
            1292505372 integrals
  iter     8 energy =  -56.2244933031 delta = 2.92475e-06
            1300337026 integrals
  iter     9 energy =  -56.2244933102 delta = 6.11214e-07
            1291967440 integrals
  iter    10 energy =  -56.2244933115 delta = 1.28589e-07
            1300393642 integrals
  iter    11 energy =  -56.2244933116 delta = 3.54821e-08

  HOMO is     4  A' =  -0.421231
  LUMO is     5  A' =   0.023606

  total scf energy =  -56.2244933116

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

  Total Gradient:
       1   N   0.0059635991   0.0081902753   0.0000000000
       2   H  -0.0096644062  -0.0034086262   0.0135722342
       3   H  -0.0096644062  -0.0034086262  -0.0135722342
       4   H   0.0133652134  -0.0013730228   0.0000000000
Value of the MolecularEnergy:  -56.2244933116


  Gradient of the MolecularEnergy:
      1    0.0024968697
      2   -0.0040017803
      3    0.0269725119
      4    0.0002798251

  Function Parameters:
    value_accuracy    = 3.375423e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.375423e-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 = 367
    nshell = 86
    nprim  = 107
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    N   -1.049184  3.478362  4.551017  0.015693  0.001713  0.001952  0.000447
      2    H    0.349523  0.646044  0.002696  0.001113  0.000438  0.000187
      3    H    0.349523  0.646044  0.002696  0.001113  0.000438  0.000187
      4    H    0.350139  0.645379  0.002726  0.001132  0.000439  0.000186

  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_nh3scfaugccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         7544.29 7544.02
  NAO:                           2.94    2.94
  calc:                       7539.56 7539.29
    compute gradient:         2284.20 2284.13
      nuc rep:                   0.00    0.00
      one electron gradient:     7.30    7.30
      overlap gradient:          1.67    1.68
      two electron gradient:  2275.23 2275.15
        contribution:         2257.53 2257.46
          start thread:       2257.50 2257.41
          stop thread:           0.00    0.00
        setup:                  17.70   17.69
    vector:                   5255.36 5255.16
      density:                   0.31    0.31
      evals:                     2.18    2.17
      extrap:                    1.29    1.29
      fock:                   5249.90 5249.70
        accum:                   0.00    0.00
        ao_gmat:              5245.65 5245.46
          start thread:       5245.64 5245.45
          stop thread:           0.01    0.00
        init pmax:               0.02    0.02
        local data:              0.45    0.45
        setup:                   1.42    1.42
        sum:                     0.00    0.00
        symm:                    2.07    2.07
  input:                         1.78    1.79
    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:                 0.01    0.00
          start thread:          0.01    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 20:53:10 2005

