
                    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 13:35:20 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
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2ofrq_mp200sto3gc2voptfrq
    restart_file  = h2ofrq_mp200sto3gc2voptfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  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 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

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8  -0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Max Gradient     :   0.1043510724   0.0001000000  no
  Max Displacement :   0.1488884722   0.0001000000  no
  Gradient*Displace:   0.0238906106   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4481613361]
       2     H [    0.7896469990     0.0000000000    -0.2240806681]
       3     H [   -0.7896469990     0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987009

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   733 integrals
  iter     1 energy =  -74.9508187755 delta = 7.64023e-01
                   733 integrals
  iter     2 energy =  -74.9599802803 delta = 4.28595e-02
                   733 integrals
  iter     3 energy =  -74.9611578756 delta = 1.56935e-02
                   733 integrals
  iter     4 energy =  -74.9613241417 delta = 7.41494e-03
                   733 integrals
  iter     5 energy =  -74.9613298663 delta = 1.10539e-03
                   733 integrals
  iter     6 energy =  -74.9613301112 delta = 2.72229e-04
                   733 integrals
  iter     7 energy =  -74.9613301112 delta = 1.51422e-06

  HOMO is     5   A =  -0.391482
  LUMO is     6   A =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04381986  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04247479  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03283815  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.03148362  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02786036  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02406719  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02235936  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02150448  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.02011542  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.961330111246
  MP2 correlation energy [au]:         -0.043544241417
  MP2 energy [au]:                    -75.004874352663

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  4   A ->  6   A
     2   0.00332784  3   A ->  7   A
     3  -0.00039919  2   A ->  6   A
     4  -0.00000376  1   A ->  6   A
     5  -0.00000000  3   A ->  6   A
     6   0.00000000  2   A ->  7   A
     7   0.00000000  4   A ->  7   A
     8  -0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0198561222
       2   H   0.0216675571   0.0000000000  -0.0099280611
       3   H  -0.0216675571  -0.0000000000  -0.0099280611

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291257   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4523599771]
       2     H [    0.7545471347     0.0000000000    -0.2261799886]
       3     H [   -0.7545471347     0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   733 integrals
  iter     1 energy =  -74.9637391968 delta = 7.80779e-01
                   733 integrals
  iter     2 energy =  -74.9640405302 delta = 6.14673e-03
                   733 integrals
  iter     3 energy =  -74.9640585642 delta = 1.25046e-03
                   733 integrals
  iter     4 energy =  -74.9640601070 delta = 4.58261e-04
                   733 integrals
  iter     5 energy =  -74.9640602204 delta = 1.54118e-04
                   733 integrals
  iter     6 energy =  -74.9640602311 delta = 6.51272e-05
                   733 integrals
  iter     7 energy =  -74.9640602311 delta = 6.88700e-09

  HOMO is     5   A =  -0.393978
  LUMO is     6   A =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04146946  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04079456  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244808  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02939765  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775642  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02386669  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02087254  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02067151  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01992201  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964060231058
  MP2 correlation energy [au]:         -0.042013329982
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  4   A ->  6   A
     2  -0.00345145  3   A ->  7   A
     3  -0.00039943  2   A ->  6   A
     4  -0.00000492  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7  -0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0051437290
       2   H  -0.0017318901   0.0000000000  -0.0025718645
       3   H   0.0017318901  -0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367589   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4460204515]
       2     H [    0.7609167137    -0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   733 integrals
  iter     1 energy =  -74.9644790370 delta = 7.79397e-01
                   733 integrals
  iter     2 energy =  -74.9645130048 delta = 2.48642e-03
                   733 integrals
  iter     3 energy =  -74.9645209615 delta = 1.56206e-03
                   733 integrals
  iter     4 energy =  -74.9645211818 delta = 2.67611e-04
                   733 integrals
  iter     5 energy =  -74.9645211846 delta = 2.41857e-05
                   731 integrals
  iter     6 energy =  -74.9645211847 delta = 3.27924e-06
                   733 integrals
  iter     7 energy =  -74.9645211847 delta = 2.81282e-09

  HOMO is     5   A =  -0.393301
  LUMO is     6   A =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04097219  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04027476  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03218469  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02971002  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772181  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02390237  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02089459  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085036  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.01938017  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799011
  MP2 energy [au]:                    -75.006135983705

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  4   A ->  6   A
     2   0.00334662  3   A ->  7   A
     3  -0.00029155  2   A ->  6   A
     4  -0.00000469  1   A ->  6   A
     5   0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7  -0.00000000  3   A ->  6   A
     8   0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0005227565
       2   H  -0.0000161327   0.0000000000   0.0002613783
       3   H   0.0000161327  -0.0000000000   0.0002613783

  Max Gradient     :   0.0005227565   0.0001000000  no
  Max Displacement :   0.0008612775   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568325    -0.0000000000    -0.2232381100]
       3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644822329 delta = 7.78480e-01
                   733 integrals
  iter     2 energy =  -74.9644824367 delta = 2.03721e-04
                   733 integrals
  iter     3 energy =  -74.9644824746 delta = 9.55177e-05
                   733 integrals
  iter     4 energy =  -74.9644824781 delta = 3.46343e-05
                   733 integrals
  iter     5 energy =  -74.9644824782 delta = 3.92881e-06
                   733 integrals
  iter     6 energy =  -74.9644824782 delta = 6.15922e-07

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478210
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Max Gradient     :   0.0000140350   0.0001000000  yes
  Max Displacement :   0.0000301392   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

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

  Value of the MolecularEnergy:  -75.0061363106

  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.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644824782 delta = 7.78557e-01
                   733 integrals
  iter     2 energy =  -74.9644824782 delta = 1.40051e-15

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478211
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7   0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88071
  Minimum orthogonalization residual = 0.381956

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6643981869

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88071
  Minimum orthogonalization residual = 0.381956
                   733 integrals
  iter     1 energy =  -74.9640159329 delta = 7.78048e-01
                   733 integrals
  iter     2 energy =  -74.9640301603 delta = 1.67039e-03
                   733 integrals
  iter     3 energy =  -74.9640311500 delta = 4.34112e-04
                   733 integrals
  iter     4 energy =  -74.9640312529 delta = 1.82410e-04
                   733 integrals
  iter     5 energy =  -74.9640312587 delta = 3.37620e-05
                   733 integrals
  iter     6 energy =  -74.9640312592 delta = 1.32138e-05
                   733 integrals
  iter     7 energy =  -74.9640312592 delta = 1.30073e-09

  HOMO is     5   A =  -0.393181
  LUMO is     6   A =   0.559287

  total scf energy =  -74.9640312592

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06411130  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04161053  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04081493  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03238074  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02991942  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775659  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02392133  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02114401  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02091058  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01967092  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964031259189
  MP2 correlation energy [au]:         -0.042068621815
  MP2 energy [au]:                    -75.006099881005

  D1(MP2)                =   0.00694154
  S2 matrix 1-norm       =   0.00728083
  S2 matrix inf-norm     =   0.00693305
  S2 diagnostic          =   0.00244076

  Largest S2 values (unique determinants):
     1  -0.00693305  4   A ->  6   A
     2  -0.00337464  3   A ->  7   A
     3  -0.00034319  2   A ->  6   A
     4  -0.00000460  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7  -0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09186188

  CPHF: iter =  1 rms(P) = 0.0034001520 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003800715 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000106 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0051631082
       2   H   0.0034928341   0.0000000000  -0.0025815541
       3   H  -0.0034928341  -0.0000000000  -0.0025815541

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.8853
  Minimum orthogonalization residual = 0.38086

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6814753346

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.8853
  Minimum orthogonalization residual = 0.38086
                   733 integrals
  iter     1 energy =  -74.9640853369 delta = 7.78814e-01
                   733 integrals
  iter     2 energy =  -74.9640904684 delta = 7.14122e-04
                   733 integrals
  iter     3 energy =  -74.9640913252 delta = 3.54544e-04
                   733 integrals
  iter     4 energy =  -74.9640914466 delta = 1.96988e-04
                   733 integrals
  iter     5 energy =  -74.9640914475 delta = 1.92772e-05
                   733 integrals
  iter     6 energy =  -74.9640914475 delta = 1.68549e-06

  HOMO is     5   A =  -0.393602
  LUMO is     6   A =   0.561733

  total scf energy =  -74.9640914475

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06415110  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04150865  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04078095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03240758  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02964019  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775463  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02389203  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02099365  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02078419  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01978730  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964091447549
  MP2 correlation energy [au]:         -0.042019806133
  MP2 energy [au]:                    -75.006111253682

  D1(MP2)                =   0.00687733
  S2 matrix 1-norm       =   0.00724214
  S2 matrix inf-norm     =   0.00686736
  S2 diagnostic          =   0.00242778

  Largest S2 values (unique determinants):
     1  -0.00686736  4   A ->  6   A
     2  -0.00341227  3   A ->  7   A
     3  -0.00037001  2   A ->  6   A
     4  -0.00000477  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  4   A ->  7   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10   0.00000000  1   A ->  7   A

  D2(MP1) =   0.09182315

  CPHF: iter =  1 rms(P) = 0.0033634987 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003816839 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000249 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0049379685
       2   H   0.0006644110   0.0000000000  -0.0024689843
       3   H  -0.0006644110  -0.0000000000  -0.0024689843

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89173
  Minimum orthogonalization residual = 0.376208

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7402675855

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89173
  Minimum orthogonalization residual = 0.376208
                   733 integrals
  iter     1 energy =  -74.9647941865 delta = 7.79786e-01
                   733 integrals
  iter     2 energy =  -74.9648498151 delta = 3.45169e-03
                   733 integrals
  iter     3 energy =  -74.9648562276 delta = 1.17303e-03
                   733 integrals
  iter     4 energy =  -74.9648570748 delta = 5.27274e-04
                   733 integrals
  iter     5 energy =  -74.9648571073 delta = 8.63760e-05
                   733 integrals
  iter     6 energy =  -74.9648571086 delta = 1.91110e-05
                   733 integrals
  iter     7 energy =  -74.9648571086 delta = 5.68862e-09

  HOMO is     5   A =  -0.393503
  LUMO is     6   A =   0.567358

  total scf energy =  -74.9648571086

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06323327  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04044095  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03983621  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03203419  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02947957  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02769286  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02387910  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02077180  4   A  2   A ->  6   A  6   A (+-+-)
     9   0.02066170  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01926520  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964857108570
  MP2 correlation energy [au]:         -0.041242604124
  MP2 energy [au]:                    -75.006099712694

  D1(MP2)                =   0.00675640
  S2 matrix 1-norm       =   0.00701307
  S2 matrix inf-norm     =   0.00675152
  S2 diagnostic          =   0.00238229

  Largest S2 values (unique determinants):
     1  -0.00675152  4   A ->  6   A
     2   0.00333224  3   A ->  7   A
     3  -0.00025674  2   A ->  6   A
     4  -0.00000481  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8   0.00000000  1   A ->  7   A
     9  -0.00000000  5   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09051201

  CPHF: iter =  1 rms(P) = 0.0032690514 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003553104 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000522 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0052730132
       2   H  -0.0035601863   0.0000000000   0.0026365066
       3   H   0.0035601863  -0.0000000000   0.0026365066

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88709
  Minimum orthogonalization residual = 0.37734

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7227303798

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88709
  Minimum orthogonalization residual = 0.37734
                   733 integrals
  iter     1 energy =  -74.9648112619 delta = 7.78298e-01
                   733 integrals
  iter     2 energy =  -74.9648164142 delta = 7.14024e-04
                   733 integrals
  iter     3 energy =  -74.9648172512 delta = 3.49636e-04
                   733 integrals
  iter     4 energy =  -74.9648173703 delta = 1.95316e-04
                   733 integrals
  iter     5 energy =  -74.9648173713 delta = 1.94551e-05
                   733 integrals
  iter     6 energy =  -74.9648173713 delta = 1.65889e-06

  HOMO is     5   A =  -0.393063
  LUMO is     6   A =   0.564839

  total scf energy =  -74.9648173713

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06319630  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04054465  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.03987145  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03200699  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02975943  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02769618  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02390952  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02089909  4   A  2   A ->  6   A  6   A (+-+-)
     9   0.02081129  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01930122  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964817371274
  MP2 correlation energy [au]:         -0.041294057079
  MP2 energy [au]:                    -75.006111428352

  D1(MP2)                =   0.00682018
  S2 matrix 1-norm       =   0.00705126
  S2 matrix inf-norm     =   0.00681629
  S2 diagnostic          =   0.00239563

  Largest S2 values (unique determinants):
     1  -0.00681629  4   A ->  6   A
     2   0.00329781  3   A ->  7   A
     3  -0.00023034  2   A ->  6   A
     4  -0.00000463  1   A ->  6   A
     5  -0.00000000  3   A ->  6   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  4   A ->  7   A
     8  -0.00000000  5   A ->  7   A
     9  -0.00000000  1   A ->  7   A
    10   0.00000000  5   A ->  6   A

  D2(MP1) =   0.09055311

  CPHF: iter =  1 rms(P) = 0.0033046851 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003536663 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000657 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0049179098
       2   H  -0.0006650855   0.0000000000   0.0024589549
       3   H   0.0006650855  -0.0000000000   0.0024589549

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378896

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7023825217

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378896
                   733 integrals
  iter     1 energy =  -74.9643706398 delta = 7.77885e-01
                   733 integrals
  iter     2 energy =  -74.9644134870 delta = 2.30952e-03
                   733 integrals
  iter     3 energy =  -74.9644175600 delta = 8.27244e-04
                   733 integrals
  iter     4 energy =  -74.9644180046 delta = 3.55568e-04
                   733 integrals
  iter     5 energy =  -74.9644180220 delta = 6.99530e-05
                   732 integrals
  iter     6 energy =  -74.9644180263 delta = 9.31259e-06
                   733 integrals
  iter     7 energy =  -74.9644180224 delta = 1.21312e-06
                   733 integrals
  iter     8 energy =  -74.9644180224 delta = 3.32233e-07
                   733 integrals
  iter     9 energy =  -74.9644180224 delta = 1.79810e-08

  HOMO is     5   A =  -0.393344
  LUMO is     6   A =   0.563026

  total scf energy =  -74.9644180224

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06355619  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04111739  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04014769  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03213414  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02980040  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02768355  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02378664  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02076888  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02072648  4   A  3   A ->  7   A  6   A (+-+-)
    10   0.01942121  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964418022367
  MP2 correlation energy [au]:         -0.041655921593
  MP2 energy [au]:                    -75.006073943960

  D1(MP2)                =   0.00684974
  S2 matrix 1-norm       =   0.00730110
  S2 matrix inf-norm     =   0.00711824
  S2 diagnostic          =   0.00241167

  Largest S2 values (unique determinants):
     1  -0.00683734  4   A ->  6   A
     2  -0.00334924  3   A ->  7   A
     3  -0.00030143  2   A ->  6   A
     4   0.00028091  4   A ->  7   A
     5  -0.00015765  3   A ->  6   A
     6  -0.00002030  2   A ->  7   A
     7  -0.00000469  1   A ->  6   A
     8   0.00000031  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09128483

  CPHF: iter =  1 rms(P) = 0.0033345190 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003676460 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000007123 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000353 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000019 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0090790546  -0.0000000000  -0.0001236834
       2   H  -0.0045862127   0.0000000000   0.0040589986
       3   H  -0.0044928419  -0.0000000000  -0.0039353151
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3799.27
     2  2075.27

  B1
     3  4058.43

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   59.4123      14.1999
    Evib(T)      =    0.0011       0.0003
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   69.3293      16.5701

  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)     =   45.3028      10.8276
    S_vib(T)     =    0.0041       0.0010
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  190.1088      45.4371
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 30.2092, 20.7967, 12.3172
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.959104e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.289606e-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     0.4464762200]
           2     H [    0.7606568325    -0.0000000000    -0.2232381100]
           3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    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"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.959104e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule<Molecule>: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.4464762200]
             2     H [    0.7606568325    -0.0000000000    -0.2232381100]
             3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      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_mp200sto3gc2voptfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  1.16 1.20
  calc:                                0.48 0.50
    mp2-mem:                           0.47 0.48
      Laj:                             0.04 0.03
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.01 0.02
        gmat:                          0.00 0.01
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.07 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.04 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.04
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.03 0.03
      vector:                          0.13 0.13
        density:                       0.01 0.00
        evals:                         0.00 0.01
        extrap:                        0.02 0.01
        fock:                          0.04 0.03
          accum:                       0.00 0.00
          ao_gmat:                     0.03 0.03
            start thread:              0.02 0.02
            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
        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:                             0.54 0.56
    mp2-mem:                           0.53 0.55
      Laj:                             0.05 0.04
        make_gmat for Laj:             0.02 0.02
          gmat:                        0.02 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.03 0.02
        gmat:                          0.02 0.01
      hcore contrib.:                  0.03 0.02
      mp2 passes:                      0.08 0.10
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.04
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.03 0.04
      vector:                          0.13 0.13
        density:                       0.00 0.01
        evals:                         0.03 0.01
        extrap:                        0.01 0.02
        fock:                          0.04 0.04
          accum:                       0.00 0.00
          ao_gmat:                     0.03 0.03
            start thread:              0.02 0.02
            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
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:35:21 2002

