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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 18:48:13 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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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/6-31g.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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Maximum orthogonalization residual = 1.67303
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Minimum orthogonalization residual = 0.397436
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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 = 15938 bytes
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integral cache = 31983182 bytes
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nuclear repulsion energy = 3.2338609661
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iter 1 energy = -159.8261151657 delta = 5.83684e-01
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iter 2 energy = -160.2975789536 delta = 1.66187e-01
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iter 3 energy = -160.3090372439 delta = 2.83656e-02
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iter 4 energy = -160.3098783645 delta = 8.07536e-03
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iter 5 energy = -160.3099528514 delta = 2.64234e-03
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iter 6 energy = -160.3099560937 delta = 7.03002e-04
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iter 7 energy = -160.3099560473 delta = 1.63236e-05
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iter 8 energy = -160.3099560473 delta = 1.46274e-06
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HOMO is 4 A1 = -0.092369
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LUMO is 5 A1 = 0.456627
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total scf energy = -160.3099560473
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Projecting the guess density.
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The number of electrons in the guess density = 12
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 2.82239
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Minimum orthogonalization residual = 0.103644
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The number of electrons in the projected density = 11.9051
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_nahscf631gc2v
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restart_file = basis2_nahscf631gc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 30301 bytes
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integral cache = 31967779 bytes
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nuclear repulsion energy = 3.2338609661
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iter 1 energy = -162.2218279571 delta = 4.27465e-01
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iter 2 energy = -162.3672249721 delta = 5.90028e-02
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iter 3 energy = -162.3693127078 delta = 1.34664e-02
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iter 4 energy = -162.3695861245 delta = 5.41552e-03
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iter 5 energy = -162.3696006296 delta = 9.77512e-04
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iter 6 energy = -162.3696012109 delta = 1.37628e-04
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iter 7 energy = -162.3696012316 delta = 2.69561e-05
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iter 8 energy = -162.3696012348 delta = 2.45157e-06
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iter 9 energy = -162.3696012348 delta = 4.77569e-08
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iter 10 energy = -162.3696012348 delta = 1.23007e-08
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HOMO is 4 A1 = -0.276776
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LUMO is 5 A1 = 0.001852
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total scf energy = -162.3696012348
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Na 0.0000000000 0.0000000000 -0.0136440600
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2 H 0.0000000000 0.0000000000 0.0136440600
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Value of the MolecularEnergy: -162.3696012348
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Gradient of the MolecularEnergy:
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value_accuracy = 2.323360e-09 (1.000000e-08) (computed)
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gradient_accuracy = 2.323360e-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: HNa
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Na [ 0.0000000000 0.0000000000 0.9000000000]
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2 H [ 0.0000000000 0.0000000000 -0.9000000000]
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STRE s1 1.80000 1 2 Na-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 Na 0.661156 4.317615 6.021229
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2 H -0.661156 1.661156
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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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The following keywords in "basis2_nahscf631gc2v.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: 0.07 0.07
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one electron gradient: 0.00 0.00
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overlap gradient: 0.00 0.00
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two electron gradient: 0.07 0.06
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contribution: 0.02 0.02
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start thread: 0.02 0.02
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stop thread: 0.00 0.00
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start thread: 0.06 0.08
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stop thread: 0.00 0.00
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local data: 0.00 0.00
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start thread: 0.02 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 18:48:13 2005