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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 18:49:42 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 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 /home/cljanss/src/SC/lib/basis/sto-3gS.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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CLSCF::init: total charge = 0
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Molecular formula H2Si
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_sih2scfsto3gsc2v
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restart_file = basis2_sih2scfsto3gsc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 112253 bytes
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integral cache = 31885571 bytes
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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 = 20487 bytes
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integral cache = 31978457 bytes
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.80389
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Minimum orthogonalization residual = 0.330238
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nuclear repulsion energy = 10.0729498809
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iter 1 energy = -286.3674397399 delta = 6.84097e-01
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iter 2 energy = -286.6597972932 delta = 1.78080e-01
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iter 3 energy = -286.6643664327 delta = 2.27757e-02
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iter 4 energy = -286.6644994187 delta = 4.95268e-03
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iter 5 energy = -286.6645049747 delta = 9.45339e-04
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iter 6 energy = -286.6645050715 delta = 1.07830e-04
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iter 7 energy = -286.6645050354 delta = 6.79645e-06
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HOMO is 5 A1 = -0.228843
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LUMO is 2 B1 = 0.220710
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total scf energy = -286.6645050354
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Projecting the guess density.
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The number of electrons in the guess density = 16
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.83366
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Minimum orthogonalization residual = 0.297673
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The number of electrons in the projected density = 16
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nuclear repulsion energy = 10.0729498809
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iter 1 energy = -286.6645050354 delta = 4.80166e-01
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iter 2 energy = -286.6973537489 delta = 2.00698e-02
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iter 3 energy = -286.6988017260 delta = 5.01182e-03
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iter 4 energy = -286.6988558668 delta = 1.03760e-03
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iter 5 energy = -286.6988570338 delta = 1.60715e-04
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iter 6 energy = -286.6988571401 delta = 2.76500e-05
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iter 7 energy = -286.6988571491 delta = 4.19972e-06
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iter 8 energy = -286.6988571405 delta = 4.88446e-07
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iter 9 energy = -286.6988571406 delta = 8.34177e-08
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HOMO is 5 A1 = -0.234685
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LUMO is 2 B1 = 0.230764
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total scf energy = -286.6988571406
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Si -0.0000000000 -0.0000000000 0.0267124209
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2 H 0.0000000000 -0.0210469530 -0.0133562105
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3 H 0.0000000000 0.0210469530 -0.0133562105
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Value of the MolecularEnergy: -286.6988571406
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Gradient of the MolecularEnergy:
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value_accuracy = 9.189877e-09 (1.000000e-08) (computed)
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gradient_accuracy = 9.189877e-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: H2Si
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Si [ 0.0000000000 0.0000000000 0.0200000000]
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2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
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3 H [ 0.0000000000 1.1000000000 -1.0100000000]
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27.97693 1.00783 1.00783
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STRE s1 1.50695 1 2 Si-H
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STRE s2 1.50695 1 3 Si-H
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BEND b1 93.76456 2 1 3 H-Si-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)
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1 Si 0.720110 5.740450 7.508623 0.030818
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2 H -0.360055 1.360055
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3 H -0.360055 1.360055
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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_sih2scfsto3gsc2v.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: 0.03 0.03
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one electron gradient: 0.00 0.01
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overlap gradient: 0.00 0.00
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two electron gradient: 0.03 0.02
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contribution: 0.01 0.01
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start thread: 0.01 0.01
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stop thread: 0.00 0.00
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start thread: 0.00 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: 0.01 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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End Time: Sun Jan 9 18:49:42 2005