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MPQC: Massively Parallel Quantum Chemistry
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Version 2.1.0-alpha-gcc3
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Machine: i686-pc-linux-gnu
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User: cljanss@aros.ca.sandia.gov
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Start Time: Sat Apr 6 14:00:20 2002
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 2).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 2
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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IntCoorGen: generated 3 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
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found 2 variable coordinates
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found 0 constant coordinates
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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HSOSSCF::init: total charge = 0
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.9104
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Minimum orthogonalization residual = 0.344888
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HSOSSCF::init: total charge = 0
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.9104
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Minimum orthogonalization residual = 0.344888
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Using guess wavefunction as starting vector
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SCF::compute: energy accuracy = 1.0000000e-06
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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -74.6468200575 delta = 7.47315e-01
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iter 2 energy = -74.9176265779 delta = 1.87087e-01
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iter 3 energy = -74.9557846376 delta = 8.27062e-02
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iter 4 energy = -74.9602947172 delta = 3.46353e-02
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iter 5 energy = -74.9606660586 delta = 1.05354e-02
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iter 6 energy = -74.9607011362 delta = 3.50014e-03
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iter 7 energy = -74.9607024386 delta = 6.78915e-04
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iter 8 energy = -74.9607024810 delta = 1.19965e-04
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iter 9 energy = -74.9607024826 delta = 2.31818e-05
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iter 10 energy = -74.9607024827 delta = 4.51906e-06
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HOMO is 1 B2 = -0.386942
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LUMO is 4 A1 = 0.592900
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total scf energy = -74.9607024827
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matrixkit = <ReplSCMatrixKit>
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filename = hsosscf_h2ohsosxalphasto3gc2v
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restart_file = hsosscf_h2ohsosxalphasto3gc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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Initializing ShellExtent
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ave nsh/cell = 1.20363
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nuclear repulsion energy = 9.1571164588
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Total integration points = 4049
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Integrated electron density error = 0.000133309385
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iter 1 energy = -74.4671646438 delta = 7.73012e-01
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Total integration points = 24639
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Integrated electron density error = -0.000000633217
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iter 2 energy = -74.4675389323 delta = 8.43423e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000636087
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iter 3 energy = -74.4675670983 delta = 3.71470e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000637611
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iter 4 energy = -74.4675727485 delta = 8.69437e-04
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Total integration points = 46071
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Integrated electron density error = 0.000001553387
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iter 5 energy = -74.4675681719 delta = 1.88951e-04
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Total integration points = 46071
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Integrated electron density error = 0.000001553394
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iter 6 energy = -74.4675681879 delta = 4.24862e-05
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Total integration points = 46071
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Integrated electron density error = 0.000001553378
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iter 7 energy = -74.4675681886 delta = 9.61222e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001553378
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iter 8 energy = -74.4675681887 delta = 2.09689e-06
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Total integration points = 46071
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Integrated electron density error = 0.000001553376
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iter 9 energy = -74.4675681887 delta = 4.72763e-07
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Total integration points = 46071
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Integrated electron density error = 0.000001553376
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iter 10 energy = -74.4675681887 delta = 1.19460e-07
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Total integration points = 46071
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Integrated electron density error = 0.000001553376
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iter 11 energy = -74.4675681887 delta = 2.86486e-08
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HOMO is 1 B2 = -0.019420
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LUMO is 4 A1 = 0.341158
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total scf energy = -74.4675681887
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.20363
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Total integration points = 46071
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Integrated electron density error = 0.000001553523
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1 O -0.0000000000 -0.0000000000 -0.1171336099
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2 H -0.0405198785 0.0000000000 0.0585668049
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3 H 0.0405198785 0.0000000000 0.0585668049
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Value of the MolecularEnergy: -74.4675681887
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Gradient of the MolecularEnergy:
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Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
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value_accuracy = 7.242388e-09 (1.000000e-08) (computed)
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gradient_accuracy = 7.242388e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular Coordinates:
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IntMolecularCoor Parameters:
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scale_bonds = 1.0000000000
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scale_bends = 1.0000000000
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scale_tors = 1.0000000000
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scale_outs = 1.0000000000
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symmetry_tolerance = 1.000000e-05
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simple_tolerance = 1.000000e-03
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coordinate_tolerance = 1.000000e-07
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have_fixed_values = 0
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max_update_steps = 100
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max_update_disp = 0.500000
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have_fixed_values = 0
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Molecular formula: H2O
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.3693729440]
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2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
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15.99491 1.00783 1.00783
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STRE s1 0.96000 1 2 O-H
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STRE s2 0.96000 1 3 O-H
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BEND b1 109.50000 2 1 3 H-O-H
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SymmMolecularCoor Parameters:
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change_coordinates = no
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transform_hessian = yes
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max_kappa2 = 10.000000
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Natural Population Analysis:
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n atom charge ne(S) ne(P)
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1 O -0.420868 3.746633 4.674235
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2 H 0.210434 0.789566
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3 H 0.210434 0.789566
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density_reset_frequency = 10
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level_shift = 0.250000
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charge = 0.0000000000
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Standard Density Functional: XALPHA
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XalphaFunctional: alpha = 0.70000000
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 0.74 0.86
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one electron gradient: 0.00 0.01
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overlap gradient: 0.01 0.00
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two electron gradient: 0.73 0.85
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start thread: 0.00 0.00
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stop thread: 0.00 0.00
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start thread: 0.00 0.00
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stop thread: 0.00 0.00
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End Time: Sat Apr 6 14:00:23 2002