
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       evaleev@tool.chemistry.gatech.edu
  Start Time: Sat Jan 29 23:31:05 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /home/tool/evaleev/MPQC/SC.recent/x86-linux/share/mpqc/2.3.0-alpha/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mp2r12ap_cabs
    restart_file  = mp2r12ap_cabs.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 1974576 bytes
  integral cache = 22021008 bytes
  nuclear repulsion energy =    0.0000000000

                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83300e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B2u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space OBS+ABS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07

  WARNING: the auxiliary basis is not safe to use with the given orbital basis

  SVD-projecting out occupied MOs symmetry-blocked out of ABS to obtain space RI-BS
    5 basis functions projected out of ABS.
    n(basis):            66    18    18    18    15    53    53    53
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            60    16    16    16    15    51    51    51
    Maximum singular value = 1
    Minimum singular value = 0.999995

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2122080 Bytes
      Total memory used per node:     2440768 Bytes
      Memory required for one pass:   2440768 Bytes
      Minimum memory required:        2205616 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1961144 Bytes
      Total memory used per node:     2864264 Bytes
      Memory required for one pass:   2864264 Bytes
      Minimum memory required:        2196104 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 712)
        working on shell pair (  8   7),  9.972% complete (71 of 712)
        working on shell pair ( 17   6), 19.944% complete (142 of 712)
        working on shell pair ( 26   5), 29.916% complete (213 of 712)
        working on shell pair ( 35   4), 39.888% complete (284 of 712)
        working on shell pair ( 44   3), 49.860% complete (355 of 712)
        working on shell pair ( 53   2), 59.831% complete (426 of 712)
        working on shell pair ( 62   1), 69.803% complete (497 of 712)
        working on shell pair ( 71   0), 79.775% complete (568 of 712)
        working on shell pair ( 79   7), 89.747% complete (639 of 712)
        working on shell pair ( 88   6), 99.719% complete (710 of 712)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003900049   -0.011507667
      2       1     -0.008531603   -0.008153810   -0.016685413
      2       2     -0.018168074   -0.007469689   -0.025637763
      3       1     -0.008531603   -0.008153810   -0.016685413
      3       2     -0.011353110   -0.004424512   -0.015777622
      3       3     -0.018168074   -0.007469689   -0.025637763
      4       1     -0.008531603   -0.008153810   -0.016685413
      4       2     -0.011353110   -0.004424512   -0.015777622
      4       3     -0.011353110   -0.004424512   -0.015777622
      4       4     -0.018168074   -0.007469689   -0.025637763

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815472   -0.007034766
      3       1     -0.005219294   -0.001815472   -0.007034766
      3       2     -0.023149882   -0.004974433   -0.028124315
      4       1     -0.005219294   -0.001815472   -0.007034766
      4       2     -0.023149882   -0.004974433   -0.028124315
      4       3     -0.023149882   -0.004974433   -0.028124315

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.064044084167
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.020369714996
  Singlet MP2-R12/ A correlation energy [au]:     -0.185810064307
  Triplet MP2-R12/ A correlation energy [au]:     -0.105477243402

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.084413799162
  MBPT2-R12/ A correlation energy [au]:        -0.291287307708
  MBPT2-R12/ A energy [au]:                  -128.787637038249


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003752991   -0.011360610
      2       1     -0.008531603   -0.008153810   -0.016685413
      2       2     -0.018168074   -0.007685912   -0.025853986
      3       1     -0.008531603   -0.008153810   -0.016685413
      3       2     -0.011353110   -0.004424512   -0.015777622
      3       3     -0.018168074   -0.007685912   -0.025853986
      4       1     -0.008531603   -0.008153810   -0.016685413
      4       2     -0.011353110   -0.004424512   -0.015777622
      4       3     -0.011353110   -0.004424512   -0.015777622
      4       4     -0.018168074   -0.007685912   -0.025853986

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001815472   -0.007034766
      3       1     -0.005219294   -0.001815472   -0.007034766
      3       2     -0.023149882   -0.004974433   -0.028124315
      4       1     -0.005219294   -0.001815472   -0.007034766
      4       2     -0.023149882   -0.004974433   -0.028124315
      4       3     -0.023149882   -0.004974433   -0.028124315

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.064545693702
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.020369714996
  Singlet MP2-R12/A' correlation energy [au]:     -0.186311673842
  Triplet MP2-R12/A' correlation energy [au]:     -0.105477243402

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.084915408697
  MBPT2-R12/A' correlation energy [au]:        -0.291788917243
  MBPT2-R12/A' energy [au]:                  -128.788138647784


  Value of the MolecularEnergy: -128.7881386478

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: CABS  (Valeev)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file: mp2r12ap_cabs.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203562e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: Ne
        molecule<Molecule>: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     0.0000000000]
          }
        )
        Atomic Masses:
           19.99244

      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203562e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne
          molecule<Molecule>: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     0.0000000000]
            }
          )
          Atomic Masses:
             19.99244

        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


  The following keywords in "mp2r12ap_cabs.in" were ignored:
    mpqc:mole:gebc

                                    CPU Wall
mpqc:                              9.26 9.26
  calc:                            9.17 9.17
    mp2-r12/a energy:              9.17 9.17
      mp2-r12/a pair energies:     0.00 0.00
      mp2-r12/a' pair energies:    0.01 0.01
      mp2-r12a intermeds:          4.65 4.65
        intermediates:             0.03 0.03
          MO ints contraction:     0.02 0.01
          MO ints retrieve:        0.00 0.00
        tbint_tform_ikjy (ik|jy):  4.28 4.28
          mp2-r12/a passes:        4.17 4.16
            4. q.t.:               0.06 0.06
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      4.10 4.09
        tbint_tform_ikjy (ip|jq):  0.34 0.34
          mp2-r12/a passes:        0.33 0.34
            4. q.t.:               0.00 0.00
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      0.33 0.33
      vector:                      1.05 1.05
        density:                   0.00 0.01
        evals:                     0.01 0.01
        extrap:                    0.02 0.02
        fock:                      1.00 1.00
          accum:                   0.00 0.00
          ao_gmat:                 0.84 0.84
            start thread:          0.84 0.84
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.07 0.07
          sum:                     0.00 0.00
          symm:                    0.08 0.08
  input:                           0.09 0.09

  End Time: Sat Jan 29 23:31:14 2005

