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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:21 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.

  IntCoorGen: generated 3 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/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2ofrq_scf6311gssc1frq
    restart_file  = h2ofrq_scf6311gssc1frq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  The external rank is 6
  Computing molecular hessian from 7 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0456771429 delta = 8.83363e-02
                127292 integrals
  iter     2 energy =  -76.0456769891 delta = 1.23427e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0142374752
       2   H   0.0231236234   0.0000000000  -0.0071187376
       3   H  -0.0231236234   0.0000000000  -0.0071187376

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1192817707

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.45684
  Minimum orthogonalization residual = 0.0191614
                127284 integrals
  iter     1 energy =  -76.0450966116 delta = 8.78958e-02
                127292 integrals
  iter     2 energy =  -76.0453023308 delta = 1.35966e-03
                127291 integrals
  iter     3 energy =  -76.0453065386 delta = 2.14675e-04
                127292 integrals
  iter     4 energy =  -76.0453068814 delta = 4.17041e-05
                127291 integrals
  iter     5 energy =  -76.0453069334 delta = 1.33567e-05
                127291 integrals
  iter     6 energy =  -76.0453069471 delta = 8.73722e-06
                127292 integrals
  iter     7 energy =  -76.0453069475 delta = 1.50091e-06
                127292 integrals
  iter     8 energy =  -76.0453069475 delta = 3.24149e-07

  HOMO is     5   A =  -0.497334
  LUMO is     6   A =   0.150421

  total scf energy =  -76.0453069475

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0045867203  -0.0000000000   0.0188793278
       2   H   0.0241218068   0.0000000000  -0.0078276145
       3   H  -0.0287085271   0.0000000000  -0.0110517133

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1456463235

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46927
  Minimum orthogonalization residual = 0.0188613
                127284 integrals
  iter     1 energy =  -76.0455326407 delta = 8.85148e-02
                127292 integrals
  iter     2 energy =  -76.0457014576 delta = 8.29651e-04
                127291 integrals
  iter     3 energy =  -76.0457043003 delta = 1.19962e-04
                127292 integrals
  iter     4 energy =  -76.0457044255 delta = 2.25067e-05
                127292 integrals
  iter     5 energy =  -76.0457044422 delta = 6.03318e-06
                127291 integrals
  iter     6 energy =  -76.0457044459 delta = 3.41725e-06
                127292 integrals
  iter     7 energy =  -76.0457044462 delta = 1.04955e-06
                127288 integrals
  iter     8 energy =  -76.0457044462 delta = 1.62032e-07

  HOMO is     5   A =  -0.497763
  LUMO is     6   A =   0.150683

  total scf energy =  -76.0457044462

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0008719458   0.0000000000   0.0173378993
       2   H   0.0229816449  -0.0000000000  -0.0083592397
       3   H  -0.0238535907  -0.0000000000  -0.0089786595

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1353518961

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46147
  Minimum orthogonalization residual = 0.0190285
                127284 integrals
  iter     1 energy =  -76.0450942083 delta = 8.84675e-02
                127292 integrals
  iter     2 energy =  -76.0454372097 delta = 1.26195e-03
                127291 integrals
  iter     3 energy =  -76.0454434189 delta = 1.98119e-04
                127292 integrals
  iter     4 energy =  -76.0454438439 delta = 3.56961e-05
                127291 integrals
  iter     5 energy =  -76.0454438908 delta = 9.50841e-06
                127291 integrals
  iter     6 energy =  -76.0454439034 delta = 6.07094e-06
                127292 integrals
  iter     7 energy =  -76.0454439045 delta = 2.10123e-06
                127275 integrals
  iter     8 energy =  -76.0454439045 delta = 2.89256e-07

  HOMO is     5   A =  -0.497473
  LUMO is     6   A =   0.150640

  total scf energy =  -76.0454439045

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0084588722   0.0000000000   0.0170153915
       2   H   0.0291437145  -0.0000000000  -0.0114860219
       3   H  -0.0206848424  -0.0000000000  -0.0055293696

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1953923585

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47601
  Minimum orthogonalization residual = 0.0186197
                127284 integrals
  iter     1 energy =  -76.0455425566 delta = 8.91711e-02
                127292 integrals
  iter     2 energy =  -76.0459455209 delta = 2.18674e-03
                127290 integrals
  iter     3 energy =  -76.0459540687 delta = 3.36712e-04
                127292 integrals
  iter     4 energy =  -76.0459547541 delta = 6.39702e-05
                127291 integrals
  iter     5 energy =  -76.0459548537 delta = 1.98263e-05
                127291 integrals
  iter     6 energy =  -76.0459548802 delta = 1.28559e-05
                127292 integrals
  iter     7 energy =  -76.0459548809 delta = 2.03415e-06
                127291 integrals
  iter     8 energy =  -76.0459548810 delta = 4.62493e-07

  HOMO is     5   A =  -0.497876
  LUMO is     6   A =   0.151561

  total scf energy =  -76.0459548810

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0048452237  -0.0000000000   0.0094048279
       2   H   0.0221168615   0.0000000000  -0.0064111191
       3   H  -0.0172716378   0.0000000000  -0.0029937088

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1683344701

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46352
  Minimum orthogonalization residual = 0.0189296
                127284 integrals
  iter     1 energy =  -76.0454432850 delta = 8.81667e-02
                127292 integrals
  iter     2 energy =  -76.0456168718 delta = 8.35591e-04
                127291 integrals
  iter     3 energy =  -76.0456197658 delta = 1.21451e-04
                127292 integrals
  iter     4 energy =  -76.0456198940 delta = 2.30009e-05
                127292 integrals
  iter     5 energy =  -76.0456199127 delta = 6.38916e-06
                127291 integrals
  iter     6 energy =  -76.0456199165 delta = 3.48630e-06
                127292 integrals
  iter     7 energy =  -76.0456199168 delta = 1.07253e-06
                127290 integrals
  iter     8 energy =  -76.0456199168 delta = 1.71924e-07

  HOMO is     5   A =  -0.497436
  LUMO is     6   A =   0.151304

  total scf energy =  -76.0456199168

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0008979946   0.0000000000   0.0111715918
       2   H   0.0232735880  -0.0000000000  -0.0058990575
       3   H  -0.0223755933   0.0000000000  -0.0052725343

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1794144756

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47138
  Minimum orthogonalization residual = 0.0187386
                127284 integrals
  iter     1 energy =  -76.0454324797 delta = 8.82598e-02
                127292 integrals
  iter     2 energy =  -76.0457827082 delta = 1.27710e-03
                127291 integrals
  iter     3 energy =  -76.0457889397 delta = 1.99131e-04
                127292 integrals
  iter     4 energy =  -76.0457893611 delta = 3.51660e-05
                127291 integrals
  iter     5 energy =  -76.0457894093 delta = 1.06018e-05
                127290 integrals
  iter     6 energy =  -76.0457894170 delta = 4.68621e-06
                127292 integrals
  iter     7 energy =  -76.0457894178 delta = 1.78403e-06
                127254 integrals
  iter     8 energy =  -76.0457894178 delta = 2.88049e-07

  HOMO is     5   A =  -0.497737
  LUMO is     6   A =   0.151329

  total scf energy =  -76.0457894178

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0087434409   0.0000000000   0.0111845957
       2   H   0.0167957382   0.0000000000  -0.0025137377
       3   H  -0.0255391790  -0.0000000000  -0.0086708580
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  3982.27
     2  3861.34
     3  1753.35

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.4025      13.7195
    Evib(T)      =    0.0044       0.0011
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3229      16.0906

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   49.3405      11.7927
    S_vib(T)     =    0.0166       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  194.1591      46.4051
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 6.652263e-08 (1.000000e-07)
    gradient_accuracy = 6.652263e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      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: H2O
    molecule<Molecule>: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

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

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0453917226 delta = 8.80307e-02
                127292 integrals
  iter     2 energy =  -76.0456712671 delta = 1.27952e-03
                127291 integrals
  iter     3 energy =  -76.0456765006 delta = 2.03213e-04
                127292 integrals
  iter     4 energy =  -76.0456769233 delta = 3.77592e-05
                127291 integrals
  iter     5 energy =  -76.0456769754 delta = 1.16206e-05
                127291 integrals
  iter     6 energy =  -76.0456769884 delta = 6.94788e-06
                127292 integrals
  iter     7 energy =  -76.0456769891 delta = 1.82783e-06
                127291 integrals
  iter     8 energy =  -76.0456769891 delta = 3.12842e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

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

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 5 ]

  The following keywords in "h2ofrq_scf6311gssc1frq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.19 4.57
  NAO:                        0.26 0.26
    vector:                   0.24 0.24
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.19 0.18
        accum:                0.00 0.00
        ao_gmat:              0.18 0.18
          start thread:       0.16 0.15
          stop thread:        0.01 0.02
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       0.27 0.30
    vector:                   0.27 0.30
      density:                0.01 0.00
      evals:                  0.02 0.02
      extrap:                 0.01 0.02
      fock:                   0.17 0.20
        accum:                0.00 0.00
        ao_gmat:              0.16 0.19
          start thread:       0.16 0.17
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.01 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            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:               0.00 0.00
  hessian:                    3.51 3.87
    compute gradient:         1.99 2.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.14 0.14
      overlap gradient:       0.03 0.05
      two electron gradient:  1.82 2.05
        contribution:         1.07 1.32
          start thread:       1.05 1.04
          stop thread:        0.00 0.27
        setup:                0.75 0.73
    vector:                   1.49 1.62
      density:                0.04 0.02
      evals:                  0.08 0.09
      extrap:                 0.09 0.08
      fock:                   1.06 1.20
        accum:                0.00 0.00
        ao_gmat:              1.01 1.15
          start thread:       1.00 1.01
          stop thread:        0.00 0.13
        init pmax:            0.01 0.00
        local data:           0.01 0.01
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.14 0.14

  End Time: Sat Apr  6 13:35:26 2002

