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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Mon Apr  8 08:26:22 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

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  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
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2o_mp200sto3gc2vopt
    restart_file  = h2o_mp200sto3gc2vopt.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
  nuclear repulsion energy =    9.1571164588

                   565 integrals
  iter     1 energy =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   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  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444838
  MP2 energy [au]:                    -74.995745927548

  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  3  A1 ->  4  A1
     2  -0.00267857  1  B1 ->  2  B1
     3   0.00092097  2  A1 ->  4  A1
     4  -0.00000367  1  A1 ->  4  A1
     5   0.00000000  3  A1 ->  2  B1
     6  -0.00000000  1  B1 ->  4  A1
     7   0.00000000  2  A1 ->  2  B1
     8  -0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  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  -0.1043510726
       2   H  -0.0273216636  -0.0000000000   0.0521755363
       3   H   0.0273216636   0.0000000000   0.0521755363

  Max Gradient     :   0.1043510726   0.0001000000  no
  Max Displacement :   0.1488884724   0.0001000000  no
  Gradient*Displace:   0.0238906107   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4481613363]
       2     H [    0.7896469989     0.0000000000    -0.2240806681]
       3     H [   -0.7896469989    -0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  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 =    8.4994987002

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   565 integrals
  iter     1 energy =  -74.9508187755 delta = 7.65136e-01
                   565 integrals
  iter     2 energy =  -74.9599802803 delta = 4.29469e-02
                   565 integrals
  iter     3 energy =  -74.9611553557 delta = 1.61259e-02
                   565 integrals
  iter     4 energy =  -74.9613245098 delta = 7.93119e-03
                   565 integrals
  iter     5 energy =  -74.9613299431 delta = 1.24077e-03
                   565 integrals
  iter     6 energy =  -74.9613301112 delta = 2.44179e-04
                   565 integrals
  iter     7 energy =  -74.9613301112 delta = 1.49221e-06

  HOMO is     1  B2 =  -0.391482
  LUMO is     4  A1 =   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  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04381986  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04247479  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03283815  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.03148362  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02786036  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02406719  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02235936  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02150448  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.02011542  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.961330111231
  MP2 correlation energy [au]:         -0.043544241430
  MP2 energy [au]:                    -75.004874352662

  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  3  A1 ->  4  A1
     2  -0.00332784  1  B1 ->  2  B1
     3  -0.00039919  2  A1 ->  4  A1
     4  -0.00000376  1  A1 ->  4  A1
     5   0.00000000  3  A1 ->  2  B1
     6  -0.00000000  2  A1 ->  2  B1
     7  -0.00000000  1  B1 ->  4  A1
     8  -0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  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   0.0198561224
       2   H   0.0216675571  -0.0000000000  -0.0099280612
       3   H  -0.0216675571  -0.0000000000  -0.0099280612

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291256   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 = c2v
    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):             4     0     2     1
  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):             4     0     2     1
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   565 integrals
  iter     1 energy =  -74.9637391968 delta = 7.81590e-01
                   565 integrals
  iter     2 energy =  -74.9640405302 delta = 6.52790e-03
                   565 integrals
  iter     3 energy =  -74.9640586294 delta = 1.40686e-03
                   565 integrals
  iter     4 energy =  -74.9640601200 delta = 5.30546e-04
                   565 integrals
  iter     5 energy =  -74.9640602221 delta = 1.63375e-04
                   565 integrals
  iter     6 energy =  -74.9640602311 delta = 6.47068e-05
                   565 integrals
  iter     7 energy =  -74.9640602311 delta = 1.82214e-08

  HOMO is     1  B2 =  -0.393978
  LUMO is     4  A1 =   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  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04146946  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04079456  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03244808  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.02939765  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02775642  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02386669  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02087254  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02067151  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.01992201  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.964060231057
  MP2 correlation energy [au]:         -0.042013329983
  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  3  A1 ->  4  A1
     2  -0.00345145  1  B1 ->  2  B1
     3  -0.00039943  2  A1 ->  4  A1
     4  -0.00000492  1  A1 ->  4  A1
     5  -0.00000000  3  A1 ->  2  B1
     6  -0.00000000  1  B1 ->  4  A1
     7  -0.00000000  2  A1 ->  2  B1
     8   0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  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 :   0.0120367590   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 = c2v
    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):             4     0     2     1
  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):             4     0     2     1
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   565 integrals
  iter     1 energy =  -74.9644790370 delta = 7.80018e-01
                   565 integrals
  iter     2 energy =  -74.9645130048 delta = 2.60208e-03
                   565 integrals
  iter     3 energy =  -74.9645209994 delta = 1.70492e-03
                   565 integrals
  iter     4 energy =  -74.9645211824 delta = 2.62450e-04
                   565 integrals
  iter     5 energy =  -74.9645211847 delta = 2.39471e-05
                   564 integrals
  iter     6 energy =  -74.9645211849 delta = 2.55684e-06
                   565 integrals
  iter     7 energy =  -74.9645211847 delta = 2.76153e-09

  HOMO is     1  B2 =  -0.393301
  LUMO is     4  A1 =   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  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04097219  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04027476  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03218469  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.02971002  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02772181  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02390237  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02089459  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02085036  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.01938017  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799018
  MP2 energy [au]:                    -75.006135983712

  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  3  A1 ->  4  A1
     2  -0.00334662  1  B1 ->  2  B1
     3  -0.00029155  2  A1 ->  4  A1
     4  -0.00000469  1  A1 ->  4  A1
     5  -0.00000000  2  A1 ->  2  B1
     6   0.00000000  1  B1 ->  4  A1
     7  -0.00000000  3  A1 ->  2  B1
     8   0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  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  -0.0005227566
       2   H  -0.0000161327  -0.0000000000   0.0002613783
       3   H   0.0000161327   0.0000000000   0.0002613783

  Max Gradient     :   0.0005227566   0.0001000000  no
  Max Displacement :   0.0008612777   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 = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568324     0.0000000000    -0.2232381100]
       3     H [   -0.7606568324    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  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 =    8.7021675370

  Using symmetric orthogonalization.
  n(SO):             4     0     2     1
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   565 integrals
  iter     1 energy =  -74.9644822329 delta = 7.79167e-01
                   565 integrals
  iter     2 energy =  -74.9644824367 delta = 2.08205e-04
                   565 integrals
  iter     3 energy =  -74.9644824747 delta = 1.01751e-04
                   565 integrals
  iter     4 energy =  -74.9644824781 delta = 3.67676e-05
                   565 integrals
  iter     5 energy =  -74.9644824782 delta = 4.10000e-06
                   564 integrals
  iter     6 energy =  -74.9644824778 delta = 5.04557e-07

  HOMO is     1  B2 =  -0.393337
  LUMO is     4  A1 =   0.563311

  total scf energy =  -74.9644824778

  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  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.04102349  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.04032414  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03220711  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     5  -0.02969912  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     6  -0.02772497  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02390095  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8  -0.02090227  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)
     9   0.02084208  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
    10   0.01942186  3  A1  1  B1 ->  2  B1  4  A1 (++++)

  RHF energy [au]:                    -74.964482477843
  MP2 correlation energy [au]:         -0.041653832431
  MP2 energy [au]:                    -75.006136310275

  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  3  A1 ->  4  A1
     2  -0.00335344  1  B1 ->  2  B1
     3  -0.00029963  2  A1 ->  4  A1
     4  -0.00000470  1  A1 ->  4  A1
     5  -0.00000000  1  B1 ->  4  A1
     6   0.00000000  3  A1 ->  2  B1
     7   0.00000000  2  A1 ->  2  B1
     8   0.00000000  1  A1 ->  2  B1
     9   0.00000000  1  B2 ->  4  A1
    10   0.00000000  1  B2 ->  2  B1

  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   0.0000140351
       2   H   0.0000126351  -0.0000000000  -0.0000070176
       3   H  -0.0000126351   0.0000000000  -0.0000070176

  Max Gradient     :   0.0000140351   0.0001000000  yes
  Max Displacement :   0.0000301391   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

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

  Value of the MolecularEnergy:  -75.0061363103

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.890744e-09 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (4.289606e-07) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    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 = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000    -0.0000000000     0.4464762200]
           2     H [    0.7606568324     0.0000000000    -0.2232381100]
           3     H [   -0.7606568324    -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    = 2.890744e-11 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule<Molecule>: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000    -0.0000000000     0.4464762200]
             2     H [    0.7606568324     0.0000000000    -0.2232381100]
             3     H [   -0.7606568324    -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 = [ 3 0 1 1 ]


  The following keywords in "h2o_mp200sto3gc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.81 0.86
  calc:                                0.62 0.67
    mp2-mem:                           0.60 0.64
      Laj:                             0.03 0.04
        make_gmat for Laj:             0.02 0.03
          gmat:                        0.02 0.03
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.01 0.02
        make_gmat for Wkj:             0.00 0.01
          gmat:                        0.00 0.01
      cphf:                            0.07 0.06
        gmat:                          0.06 0.05
      hcore contrib.:                  0.01 0.02
      mp2 passes:                      0.06 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.:  0.02 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:                0.04 0.04
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.04 0.03
      vector:                          0.20 0.21
        density:                       0.00 0.01
        evals:                         0.02 0.01
        extrap:                        0.03 0.03
        fock:                          0.08 0.10
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.03
            start thread:              0.01 0.01
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.03 0.03
          sum:                         0.00 0.00
          symm:                        0.01 0.04
  input:                               0.18 0.18
    vector:                            0.04 0.04
      density:                         0.01 0.00
      evals:                           0.00 0.00
      extrap:                          0.00 0.01
      fock:                            0.03 0.02
        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:                         0.01 0.01
        sum:                           0.00 0.00
        symm:                          0.00 0.01

  End Time: Mon Apr  8 08:26:23 2002

