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MPQC: Massively Parallel Quantum Chemistry
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Machine: i686-pc-linux-gnu
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Start Time: Sun Jan 9 18:46:45 2005
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 1).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 1
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Using IntegralV3 by default for molecular integrals evaluation
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Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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WARNING: two unbound groups of atoms
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consider using extra_bonds input
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adding bond between 1 and 2
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IntCoorGen: generated 1 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 0 coordinates
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found 1 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
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Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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CLSCF::init: total charge = 0
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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n(basis): 1 0 0 0 0 1 0 0
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Maximum orthogonalization residual = 1.65987
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Minimum orthogonalization residual = 0.340127
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docc = [ 1 0 0 0 0 0 0 0 ]
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CLSCF::init: total charge = 0
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Projecting guess wavefunction into the present basis set
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 2107 bytes
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integral cache = 31997845 bytes
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nuclear repulsion energy = 0.7151043905
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iter 1 energy = -1.1167593102 delta = 6.95656e-01
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iter 2 energy = -1.1167593102 delta = 0.00000e+00
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HOMO is 1 Ag = -0.578554
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LUMO is 1 B1u = 0.671144
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total scf energy = -1.1167593102
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Projecting the guess density.
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The number of electrons in the guess density = 2
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Using symmetric orthogonalization.
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n(basis): 21 5 12 12 5 21 12 12
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Maximum orthogonalization residual = 6.83471
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Minimum orthogonalization residual = 3.30168e-06
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The number of electrons in the projected density = 1.99971
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docc = [ 1 0 0 0 0 0 0 0 ]
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_h2scfpc3augd2h
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restart_file = basis1_h2scfpc3augd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 706040 bytes
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integral cache = 31213160 bytes
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nuclear repulsion energy = 0.7151043905
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iter 1 energy = -1.1254903293 delta = 5.04752e-03
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iter 2 energy = -1.1333324833 delta = 6.91599e-04
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iter 3 energy = -1.1336134743 delta = 1.82688e-04
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iter 4 energy = -1.1336212451 delta = 4.59401e-05
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iter 5 energy = -1.1336213934 delta = 6.47470e-06
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iter 6 energy = -1.1336213939 delta = 3.36444e-07
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iter 7 energy = -1.1336213939 delta = 2.51528e-08
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HOMO is 1 Ag = -0.594911
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LUMO is 2 Ag = 0.030683
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total scf energy = -1.1336213939
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 H 0.0000000000 0.0000000000 0.0047612887
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2 H 0.0000000000 0.0000000000 -0.0047612887
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Value of the MolecularEnergy: -1.1336213939
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Gradient of the MolecularEnergy:
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value_accuracy = 2.857773e-09 (1.000000e-08) (computed)
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gradient_accuracy = 2.857773e-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: H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 0.3700000000]
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2 H [ 0.0000000000 0.0000000000 -0.3700000000]
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STRE s1 0.74000 1 2 H-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) ne(D) ne(F)
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1 H 0.000000 0.997845 0.001703 0.000381 0.000071
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2 H 0.000000 0.997845 0.001703 0.000381 0.000071
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density_reset_frequency = 10
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level_shift = 0.000000
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charge = 0.0000000000
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docc = [ 1 0 0 0 0 0 0 0 ]
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The following keywords in "basis1_h2scfpc3augd2h.in" were ignored:
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mpqc:mole:guess_wavefunction:multiplicity
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mpqc:mole:multiplicity
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compute gradient: 4.24 4.23
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one electron gradient: 0.12 0.12
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overlap gradient: 0.05 0.05
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two electron gradient: 4.07 4.07
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contribution: 3.78 3.77
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start thread: 3.76 3.77
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stop thread: 0.00 0.00
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start thread: 7.90 7.92
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stop thread: 0.00 0.00
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local data: 0.04 0.02
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start thread: 0.00 0.00
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stop thread: 0.00 0.00
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local data: 0.00 0.00
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End Time: Sun Jan 9 18:46:58 2005