
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:16:51 2006

  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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/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 /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
                       565 integrals
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
                       565 integrals
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
                       565 integrals
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
                       565 integrals
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
                       565 integrals
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
                       565 integrals
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
                       565 integrals
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
                       565 integrals
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
                       565 integrals
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      <S^2>exact = 2.000000
      <S^2>      = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./uscf_ch2ukmlyp6311gssc2v
    restart_file  = ./uscf_ch2ukmlyp6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is 6-311G**.
                 76162 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000033937540
  iter     1 energy =  -38.9826739921 delta = 7.15245e-02
                 76156 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000038074819
  iter     2 energy =  -39.0542020363 delta = 1.50617e-02
                 76049 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000000742763
  iter     3 energy =  -39.0618733054 delta = 4.66881e-03
                 76062 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000000962933
  iter     4 energy =  -39.0633384465 delta = 1.97539e-03
                 76069 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001131053
  iter     5 energy =  -39.0636154607 delta = 8.08895e-04
                 76055 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001135975
  iter     6 energy =  -39.0636605763 delta = 2.96431e-04
                 76130 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001140782
  iter     7 energy =  -39.0636702695 delta = 1.27734e-04
                 76117 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000112
  iter     8 energy =  -39.0636723814 delta = 4.11643e-05
                 76157 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000192
  iter     9 energy =  -39.0636726046 delta = 1.44101e-05
                 76152 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000150
  iter    10 energy =  -39.0636726392 delta = 5.14884e-06
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000126
  iter    11 energy =  -39.0636725474 delta = 2.30942e-06
                 76121 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000112
  iter    12 energy =  -39.0636725479 delta = 6.53168e-07
                 76154 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    13 energy =  -39.0636725479 delta = 1.41954e-07
                 76162 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    14 energy =  -39.0636725479 delta = 7.18984e-08
                 76169 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    15 energy =  -39.0636725479 delta = 1.32738e-07
                 76170 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    16 energy =  -39.0636725479 delta = 8.76202e-08
                 76144 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    17 energy =  -39.0636725479 delta = 6.98295e-08
                 76144 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    18 energy =  -39.0636725479 delta = 3.81331e-08
                 76105 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000113
  iter    19 energy =  -39.0636725479 delta = 1.71963e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.002393

  total scf energy =  -39.0636725479

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

  Total integration points = 46071
  Integrated electron density error = 0.000000000045
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0667981996
       2   H  -0.0000000000  -0.0115696019   0.0333990998
       3   H  -0.0000000000   0.0115696019   0.0333990998

  Value of the MolecularEnergy:  -39.0636725479


  Gradient of the MolecularEnergy:
      1    0.0492160491
      2   -0.0516988975

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.806767e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.806767e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        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: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.189860  3.312356  2.872417  0.005087
        2    H    0.094930  0.903917  0.001153
        3    H    0.094930  0.903917  0.001153

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         21.52 23.87
  NAO:                         0.01  0.01
  calc:                       21.42 23.78
    compute gradient:          6.71  8.24
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.70  8.23
        grad:                  6.70  8.23
          integrate:           6.56  8.09
          two-body:            0.08  0.08
    vector:                   14.71 15.53
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.02  0.02
      fock:                   14.60 15.42
        integrate:            14.30 15.10
        start thread:          0.14  0.14
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:17:15 2006

