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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 18:47:07 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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Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.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 0 0 0
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Maximum orthogonalization residual = 1
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Minimum orthogonalization residual = 1
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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 = 585 bytes
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integral cache = 31999399 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -2.8077839575 delta = 2.00000e+00
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iter 2 energy = -2.8077839575 delta = 0.00000e+00
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HOMO is 1 Ag = -0.876036
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total scf energy = -2.8077839575
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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): 8 2 2 2 0 3 3 3
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Maximum orthogonalization residual = 2.58878
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Minimum orthogonalization residual = 0.0701101
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The number of electrons in the projected density = 1.99904
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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_hescfaugccpvtzd2h
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restart_file = basis1_hescfaugccpvtzd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 88717 bytes
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integral cache = 31906867 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -2.8520289659 delta = 5.03781e-02
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iter 2 energy = -2.8608491457 delta = 1.05700e-02
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iter 3 energy = -2.8611810241 delta = 1.88943e-03
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iter 4 energy = -2.8611833826 delta = 1.12965e-04
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iter 5 energy = -2.8611834261 delta = 2.09173e-05
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iter 6 energy = -2.8611834261 delta = 3.63055e-07
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HOMO is 1 Ag = -0.917868
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LUMO is 2 Ag = 0.110537
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total scf energy = -2.8611834261
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 He 0.0000000000 0.0000000000 0.0000000000
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Value of the MolecularEnergy: -2.8611834261
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Gradient of the MolecularEnergy:
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value_accuracy = 2.198360e-09 (1.000000e-08) (computed)
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gradient_accuracy = 2.198360e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: He
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 He [ 0.0000000000 0.0000000000 0.0000000000]
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Natural Population Analysis:
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n atom charge ne(S) ne(P) ne(D)
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1 He -0.000000 2.000000 0.000000 0.000000
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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_hescfaugccpvtzd2h.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: 0.02 0.02
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one electron gradient: 0.00 0.00
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overlap gradient: 0.01 0.01
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two electron gradient: 0.01 0.01
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contribution: 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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start thread: 0.01 0.01
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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: 0.00 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 18:47:07 2005