
                    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 13:35:45 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/sto-3g.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 = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2ofrq_scfsto3gc2vfrq
    restart_file  = h2ofrq_scfsto3gc2vfrq.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 = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

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

      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

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

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

  total scf energy =  -74.9607024827

  Value of the MolecularEnergy:  -74.9607024827

  The external rank is 6
  Computing molecular hessian from 6 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 A1 in c2v.  Using point group c1 for displaced molecule.

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 3.09484e-11

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

  total scf energy =  -74.9607024827

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0729842490
       2   H  -0.0120904564   0.0000000000   0.0364921245
       3   H   0.0120904564   0.0000000000   0.0364921245

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1315880753

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90902
  Minimum orthogonalization residual = 0.346604
                   733 integrals
  iter     1 energy =  -74.9614609243 delta = 7.71653e-01
                   733 integrals
  iter     2 energy =  -74.9614844142 delta = 2.31284e-03
                   733 integrals
  iter     3 energy =  -74.9614880008 delta = 9.87747e-04
                   733 integrals
  iter     4 energy =  -74.9614883692 delta = 3.82748e-04
                   733 integrals
  iter     5 energy =  -74.9614883754 delta = 4.11302e-05
                   733 integrals
  iter     6 energy =  -74.9614883755 delta = 4.14321e-06

  HOMO is     5   A =  -0.387349
  LUMO is     6   A =   0.591518

  total scf energy =  -74.9614883755

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

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0668050730
       2   H  -0.0100140356  -0.0000000000   0.0334025365
       3   H   0.0100140356   0.0000000000   0.0334025365

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1948760979

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91565
  Minimum orthogonalization residual = 0.342287
                   733 integrals
  iter     1 energy =  -74.9601887271 delta = 7.73561e-01
                   733 integrals
  iter     2 energy =  -74.9602556469 delta = 3.86138e-03
                   733 integrals
  iter     3 energy =  -74.9602631504 delta = 1.39208e-03
                   733 integrals
  iter     4 energy =  -74.9602640485 delta = 5.98388e-04
                   733 integrals
  iter     5 energy =  -74.9602640715 delta = 8.17901e-05
                   733 integrals
  iter     6 energy =  -74.9602640718 delta = 9.62819e-06

  HOMO is     5   A =  -0.387285
  LUMO is     6   A =   0.597039

  total scf energy =  -74.9602640718

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0785688736
       2   H  -0.0167586594   0.0000000000   0.0392844368
       3   H   0.0167586594  -0.0000000000   0.0392844368

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1824897339

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91174
  Minimum orthogonalization residual = 0.343204
                   733 integrals
  iter     1 energy =  -74.9598431101 delta = 7.72072e-01
                   733 integrals
  iter     2 energy =  -74.9598500510 delta = 1.03154e-03
                   733 integrals
  iter     3 energy =  -74.9598515143 delta = 6.35991e-04
                   733 integrals
  iter     4 energy =  -74.9598515804 delta = 1.76827e-04
                   733 integrals
  iter     5 energy =  -74.9598515806 delta = 4.75593e-06
                   733 integrals
  iter     6 energy =  -74.9598515806 delta = 9.71159e-07

  HOMO is     5   A =  -0.386525
  LUMO is     6   A =   0.594228

  total scf energy =  -74.9598515806

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0791049488
       2   H  -0.0142078509   0.0000000000   0.0395524744
       3   H   0.0142078509  -0.0000000000   0.0395524744

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1196611049

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.90517
  Minimum orthogonalization residual = 0.347488
                   733 integrals
  iter     1 energy =  -74.9609852664 delta = 7.70825e-01
                   733 integrals
  iter     2 energy =  -74.9610517783 delta = 3.81349e-03
                   733 integrals
  iter     3 energy =  -74.9610593107 delta = 1.38253e-03
                   733 integrals
  iter     4 energy =  -74.9610602318 delta = 6.03658e-04
                   733 integrals
  iter     5 energy =  -74.9610602558 delta = 8.29099e-05
                   733 integrals
  iter     6 energy =  -74.9610602562 delta = 1.01458e-05

  HOMO is     5   A =  -0.386611
  LUMO is     6   A =   0.588782

  total scf energy =  -74.9610602562

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

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.0675330235
       2   H  -0.0075239812  -0.0000000000   0.0337665117
       3   H   0.0075239812   0.0000000000   0.0337665117

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1574031199

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.91043
  Minimum orthogonalization residual = 0.34465
                   733 integrals
  iter     1 energy =  -74.9605659058 delta = 7.72807e-01
                   733 integrals
  iter     2 energy =  -74.9606082911 delta = 2.21079e-03
                   733 integrals
  iter     3 energy =  -74.9606103086 delta = 5.65937e-04
                   733 integrals
  iter     4 energy =  -74.9606104321 delta = 1.91022e-04
                   733 integrals
  iter     5 energy =  -74.9606104374 delta = 4.10939e-05
                   733 integrals
  iter     6 energy =  -74.9606104375 delta = 6.11870e-06
                   732 integrals
  iter     7 energy =  -74.9606104382 delta = 6.92936e-07
                   733 integrals
  iter     8 energy =  -74.9606104375 delta = 1.30835e-07

  HOMO is     5   A =  -0.386950
  LUMO is     6   A =   0.592685

  total scf energy =  -74.9606104375

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

  Total Gradient:
       1   O   0.0138136071  -0.0000000000  -0.0731620193
       2   H  -0.0190934427  -0.0000000000   0.0417202831
       3   H   0.0052798356   0.0000000000   0.0314417362
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4421.31
     2  1961.34

  B1
     3  4735.12

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   66.4990      15.8937
    Evib(T)      =    0.0018       0.0004
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   76.4167      18.2640

  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)     =   43.5773      10.4152
    S_vib(T)     =    0.0067       0.0016
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.3860      45.0253
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 1.920372e-08 (1.000000e-07)
    gradient_accuracy = 1.920372e-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 = 7
    nshell = 4
    nprim  = 12
    name = "STO-3G"

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
                   733 integrals
  iter     1 energy =  -74.9606724595 delta = 7.72166e-01
                   733 integrals
  iter     2 energy =  -74.9607013451 delta = 1.51388e-03
                   733 integrals
  iter     3 energy =  -74.9607024463 delta = 3.31708e-04
                   733 integrals
  iter     4 energy =  -74.9607024821 delta = 6.73971e-05
                   733 integrals
  iter     5 energy =  -74.9607024827 delta = 1.14850e-05
                   733 integrals
  iter     6 energy =  -74.9607024827 delta = 4.32646e-07

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

  total scf energy =  -74.9607024827
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    O   -0.404502  3.732558  4.671944
      2    H    0.202251  0.797749
      3    H    0.202251  0.797749

  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_scfsto3gc2vfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.52 0.54
  NAO:                        0.02 0.03
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          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:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  calc:                       0.04 0.04
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        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:                 0.00 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:            0.00 0.01
            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:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.01 0.00
  hessian:                    0.33 0.34
    compute gradient:         0.20 0.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.18 0.17
        contribution:         0.05 0.04
          start thread:       0.04 0.03
          stop thread:        0.00 0.00
        setup:                0.13 0.13
    vector:                   0.13 0.13
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.02 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 0.03
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.12 0.13

  End Time: Sat Apr  6 13:35:46 2002

