
                    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 13:35:37 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_scf6311gssc2voptfrq
    restart_file  = h2ofrq_scf6311gssc2voptfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    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

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0142368409
       2   H   0.0231234203  -0.0000000000  -0.0071184205
       3   H  -0.0231234203   0.0000000000  -0.0071184205

  Max Gradient     :   0.0231234203   0.0001000000  no
  Max Displacement :   0.0781181318   0.0001000000  no
  Gradient*Displace:   0.0036278335   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3689983565]
       2     H [    0.7426375609     0.0000000000    -0.1844991782]
       3     H [   -0.7426375609     0.0000000000    -0.1844991782]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427837e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                127292 integrals
  iter     1 energy =  -76.0340970349 delta = 9.24310e-02
                127292 integrals
  iter     2 energy =  -76.0462906655 delta = 9.58553e-03
                127292 integrals
  iter     3 energy =  -76.0464927540 delta = 1.27619e-03
                127292 integrals
  iter     4 energy =  -76.0465035231 delta = 2.28297e-04
                127292 integrals
  iter     5 energy =  -76.0465047026 delta = 6.53829e-05
                127291 integrals
  iter     6 energy =  -76.0465049872 delta = 3.81337e-05
                127292 integrals
  iter     7 energy =  -76.0465049983 delta = 8.32543e-06
                127292 integrals
  iter     8 energy =  -76.0465049987 delta = 1.55190e-06

  HOMO is     5   A =  -0.501472
  LUMO is     6   A =   0.154726

  total scf energy =  -76.0465049987

  SCF::compute: gradient accuracy = 3.1427837e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0229746839
       2   H  -0.0136695026  -0.0000000000   0.0114873420
       3   H   0.0136695026  -0.0000000000   0.0114873420

  Max Gradient     :   0.0229746839   0.0001000000  no
  Max Displacement :   0.0186576097   0.0001000000  no
  Gradient*Displace:   0.0010005895   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3765303055]
       2     H [    0.7525107435     0.0000000000    -0.1882651527]
       3     H [   -0.7525107435     0.0000000000    -0.1882651527]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427764e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503989476

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                127291 integrals
  iter     1 energy =  -76.0449228033 delta = 8.66066e-02
                127292 integrals
  iter     2 energy =  -76.0469516607 delta = 4.87048e-03
                127291 integrals
  iter     3 energy =  -76.0469930779 delta = 7.84335e-04
                127292 integrals
  iter     4 energy =  -76.0469963091 delta = 1.44699e-04
                127291 integrals
  iter     5 energy =  -76.0469968335 delta = 4.52050e-05
                127291 integrals
  iter     6 energy =  -76.0469969623 delta = 2.87539e-05
                127292 integrals
  iter     7 energy =  -76.0469969658 delta = 4.28621e-06
                127291 integrals
  iter     8 energy =  -76.0469969659 delta = 9.38308e-07

  HOMO is     5   A =  -0.500390
  LUMO is     6   A =   0.152799

  total scf energy =  -76.0469969659

  SCF::compute: gradient accuracy = 2.0427764e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0017172802
       2   H   0.0009892888  -0.0000000000   0.0008586401
       3   H  -0.0009892888  -0.0000000000   0.0008586401

  Max Gradient     :   0.0017172802   0.0001000000  no
  Max Displacement :   0.0050049478   0.0001000000  no
  Gradient*Displace:   0.0000216373   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3789409680]
       2     H [    0.7498622390     0.0000000000    -0.1894704840]
       3     H [   -0.7498622390     0.0000000000    -0.1894704840]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9905888e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510379540

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                127291 integrals
  iter     1 energy =  -76.0469396965 delta = 8.82719e-02
                127292 integrals
  iter     2 energy =  -76.0470093987 delta = 8.45311e-04
                127292 integrals
  iter     3 energy =  -76.0470108035 delta = 1.41582e-04
                127292 integrals
  iter     4 energy =  -76.0470108352 delta = 1.84081e-05
                127292 integrals
  iter     5 energy =  -76.0470108387 delta = 4.98810e-06
                127292 integrals
  iter     6 energy =  -76.0470108391 delta = 1.31745e-06
                127292 integrals
  iter     7 energy =  -76.0470108392 delta = 7.10003e-07
                127292 integrals
  iter     8 energy =  -76.0470108392 delta = 1.07469e-07

  HOMO is     5   A =  -0.500589
  LUMO is     6   A =   0.152655

  total scf energy =  -76.0470108392

  SCF::compute: gradient accuracy = 1.9905888e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822524
       2   H   0.0002793727   0.0000000000   0.0002411262
       3   H  -0.0002793727  -0.0000000000   0.0002411262

  Max Gradient     :   0.0004822524   0.0001000000  no
  Max Displacement :   0.0019723698   0.0001000000  no
  Gradient*Displace:   0.0000023930   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3798853532]
       2     H [    0.7488185057     0.0000000000    -0.1899426766]
       3     H [   -0.7488185057     0.0000000000    -0.1899426766]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6037762e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470010674 delta = 8.84270e-02
                127292 integrals
  iter     2 energy =  -76.0470118055 delta = 3.33361e-04
                127292 integrals
  iter     3 energy =  -76.0470120224 delta = 5.56762e-05
                127292 integrals
  iter     4 energy =  -76.0470120273 delta = 7.26934e-06
                127292 integrals
  iter     5 energy =  -76.0470120278 delta = 1.87766e-06
                127292 integrals
  iter     6 energy =  -76.0470120279 delta = 5.83048e-07
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82971e-07
                127292 integrals
  iter     8 energy =  -76.0470120279 delta = 4.29107e-08
                127292 integrals
  iter     9 energy =  -76.0470120279 delta = 6.94015e-09

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6037762e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028297
       2   H  -0.0000022738  -0.0000000000  -0.0000014149
       3   H   0.0000022738  -0.0000000000  -0.0000014149

  Max Gradient     :   0.0000028297   0.0001000000  yes
  Max Displacement :   0.0000139939   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.0470120279

  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 = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0470120279 delta = 8.85180e-02
                127292 integrals
  iter     2 energy =  -76.0470120279 delta = 2.05094e-10

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028300
       2   H  -0.0000022737  -0.0000000000  -0.0000014150
       3   H   0.0000022737   0.0000000000  -0.0000014150

  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 = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3132060493

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54545
  Minimum orthogonalization residual = 0.0172299
                127291 integrals
  iter     1 energy =  -76.0468405241 delta = 8.81013e-02
                127292 integrals
  iter     2 energy =  -76.0469756826 delta = 1.09284e-03
                127291 integrals
  iter     3 energy =  -76.0469781903 delta = 1.66348e-04
                127292 integrals
  iter     4 energy =  -76.0469783679 delta = 3.15873e-05
                127291 integrals
  iter     5 energy =  -76.0469783967 delta = 1.01436e-05
                127291 integrals
  iter     6 energy =  -76.0469784035 delta = 6.35550e-06
                127292 integrals
  iter     7 energy =  -76.0469784037 delta = 1.03179e-06
                127291 integrals
  iter     8 energy =  -76.0469784037 delta = 2.09220e-07

  HOMO is     5   A =  -0.500317
  LUMO is     6   A =   0.152145

  total scf energy =  -76.0469784037

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0047866528
       2   H   0.0038689101  -0.0000000000  -0.0023933264
       3   H  -0.0038689101   0.0000000000  -0.0023933264

  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 = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3218788997

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55541
  Minimum orthogonalization residual = 0.017094
                127292 integrals
  iter     1 energy =  -76.0468288673 delta = 8.83751e-02
                127292 integrals
  iter     2 energy =  -76.0469792980 delta = 1.08125e-03
                127292 integrals
  iter     3 energy =  -76.0469821446 delta = 1.78338e-04
                127292 integrals
  iter     4 energy =  -76.0469821929 delta = 2.41554e-05
                127292 integrals
  iter     5 energy =  -76.0469821979 delta = 4.20224e-06
                127292 integrals
  iter     6 energy =  -76.0469821993 delta = 2.97390e-06
                127292 integrals
  iter     7 energy =  -76.0469821995 delta = 1.00699e-06
                127292 integrals
  iter     8 energy =  -76.0469821995 delta = 1.78295e-07

  HOMO is     5   A =  -0.500668
  LUMO is     6   A =   0.152034

  total scf energy =  -76.0469821995

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0055841511
       2   H   0.0020515954  -0.0000000000  -0.0027920756
       3   H  -0.0020515954  -0.0000000000  -0.0027920756

  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 = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3896669540

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.56822
  Minimum orthogonalization residual = 0.0167128
                127292 integrals
  iter     1 energy =  -76.0464537794 delta = 8.97313e-02
                127292 integrals
  iter     2 energy =  -76.0469655920 delta = 2.90654e-03
                127291 integrals
  iter     3 energy =  -76.0469768066 delta = 4.54210e-04
                127292 integrals
  iter     4 energy =  -76.0469776370 delta = 7.73945e-05
                127292 integrals
  iter     5 energy =  -76.0469777488 delta = 2.26642e-05
                127292 integrals
  iter     6 energy =  -76.0469777773 delta = 1.34190e-05
                127292 integrals
  iter     7 energy =  -76.0469777782 delta = 2.15244e-06
                127292 integrals
  iter     8 energy =  -76.0469777783 delta = 4.87724e-07

  HOMO is     5   A =  -0.501020
  LUMO is     6   A =   0.153046

  total scf energy =  -76.0469777783

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0049271551
       2   H  -0.0039692149  -0.0000000000   0.0024635776
       3   H   0.0039692149  -0.0000000000   0.0024635776

  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 = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3805762961

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55818
  Minimum orthogonalization residual = 0.0168523
                127291 integrals
  iter     1 energy =  -76.0468243456 delta = 8.86838e-02
                127292 integrals
  iter     2 energy =  -76.0469793763 delta = 1.11194e-03
                127291 integrals
  iter     3 energy =  -76.0469822684 delta = 1.79460e-04
                127292 integrals
  iter     4 energy =  -76.0469823161 delta = 2.45573e-05
                127292 integrals
  iter     5 energy =  -76.0469823217 delta = 4.24584e-06
                127291 integrals
  iter     6 energy =  -76.0469823230 delta = 3.04770e-06
                127292 integrals
  iter     7 energy =  -76.0469823232 delta = 9.75654e-07
                127291 integrals
  iter     8 energy =  -76.0469823232 delta = 1.85269e-07

  HOMO is     5   A =  -0.500666
  LUMO is     6   A =   0.153158

  total scf energy =  -76.0469823232

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0055845592
       2   H  -0.0021149241  -0.0000000000   0.0027922796
       3   H   0.0021149241  -0.0000000000   0.0027922796

  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 = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3515775761

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55683
  Minimum orthogonalization residual = 0.0169602
                127292 integrals
  iter     1 energy =  -76.0464233630 delta = 8.78889e-02
                127292 integrals
  iter     2 energy =  -76.0469292283 delta = 2.13325e-03
                127291 integrals
  iter     3 energy =  -76.0469393307 delta = 3.47847e-04
                127292 integrals
  iter     4 energy =  -76.0469400429 delta = 5.95281e-05
                127292 integrals
  iter     5 energy =  -76.0469401291 delta = 1.74652e-05
                127292 integrals
  iter     6 energy =  -76.0469401480 delta = 9.09239e-06
                127292 integrals
  iter     7 energy =  -76.0469401490 delta = 2.14688e-06
                127292 integrals
  iter     8 energy =  -76.0469401491 delta = 4.41606e-07

  HOMO is     5   A =  -0.500671
  LUMO is     6   A =   0.152584

  total scf energy =  -76.0469401491

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

  Total Gradient:
       1   O   0.0107469945   0.0000000000  -0.0001763155
       2   H  -0.0054663155  -0.0000000000   0.0041777679
       3   H  -0.0052806791   0.0000000000  -0.0040014524
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  4142.29
     2  1750.70

  B1
     3  4237.73

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   60.5952      14.4826
    Evib(T)      =    0.0045       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)   =   70.5156      16.8536

  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)     =   43.2464      10.3361
    S_vib(T)     =    0.0168       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.0652      44.9487
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.58124, 1.13023, 1.71148
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 41.7283, 21.4595, 14.1715
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 9.098022e-08 (1.000000e-07)
    gradient_accuracy = 9.098022e-06 (5.603776e-07)
    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     0.3798853532]
         2     H [    0.7488185057     0.0000000000    -0.1899426766]
         3     H [   -0.7488185057     0.0000000000    -0.1899426766]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    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 =    9.3512849433

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                127292 integrals
  iter     1 energy =  -76.0466936130 delta = 8.85297e-02
                127292 integrals
  iter     2 energy =  -76.0470059807 delta = 1.20387e-03
                127291 integrals
  iter     3 energy =  -76.0470115250 delta = 1.89058e-04
                127292 integrals
  iter     4 energy =  -76.0470119693 delta = 3.35859e-05
                127292 integrals
  iter     5 energy =  -76.0470120215 delta = 1.12534e-05
                127291 integrals
  iter     6 energy =  -76.0470120276 delta = 4.47877e-06
                127292 integrals
  iter     7 energy =  -76.0470120279 delta = 1.01241e-06
                127287 integrals
  iter     8 energy =  -76.0470120279 delta = 2.24733e-07

  HOMO is     5   A =  -0.500667
  LUMO is     6   A =   0.152598

  total scf energy =  -76.0470120279
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  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_scf6311gssc2voptfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.02 6.61
  NAO:                        0.26 0.26
    vector:                   0.24 0.24
      density:                0.00 0.00
      evals:                  0.03 0.01
      extrap:                 0.02 0.01
      fock:                   0.16 0.18
        accum:                0.00 0.00
        ao_gmat:              0.16 0.18
          start thread:       0.15 0.15
          stop thread:        0.00 0.02
        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:                       2.63 2.91
    compute gradient:         1.41 1.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.10 0.10
      overlap gradient:       0.04 0.03
      two electron gradient:  1.26 1.45
        contribution:         0.75 0.94
          start thread:       0.74 0.74
          stop thread:        0.00 0.19
        setup:                0.51 0.52
    vector:                   1.20 1.30
      density:                0.03 0.02
      evals:                  0.06 0.07
      extrap:                 0.08 0.07
      fock:                   0.85 0.94
        accum:                0.00 0.00
        ao_gmat:              0.81 0.91
          start thread:       0.81 0.80
          stop thread:        0.00 0.10
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      vector:                 0.02 0.02
        density:              0.01 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:                    2.99 3.29
    compute gradient:         1.68 1.91
      nuc rep:                0.00 0.00
      one electron gradient:  0.13 0.12
      overlap gradient:       0.04 0.04
      two electron gradient:  1.51 1.75
        contribution:         0.90 1.13
          start thread:       0.89 0.89
          stop thread:        0.00 0.23
        setup:                0.61 0.62
    vector:                   1.30 1.37
      density:                0.02 0.02
      evals:                  0.09 0.07
      extrap:                 0.08 0.07
      fock:                   0.93 1.01
        accum:                0.00 0.00
        ao_gmat:              0.89 0.97
          start thread:       0.88 0.85
          stop thread:        0.00 0.11
        init pmax:            0.02 0.00
        local data:           0.00 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.13 0.14

  End Time: Sat Apr  6 13:35:44 2002

