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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 14:16:27 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 8 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 6 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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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(SO): 4 0 1 1 0 4 1 1
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Maximum orthogonalization residual = 2.07122
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Minimum orthogonalization residual = 0.115954
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docc = [ 3 0 0 0 0 2 1 1 ]
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CLSCF::init: total charge = 0
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Using symmetric orthogonalization.
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n(SO): 4 0 1 1 0 4 1 1
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Maximum orthogonalization residual = 2.07122
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Minimum orthogonalization residual = 0.115954
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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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integral intermediate storage = 52090 bytes
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integral cache = 31946662 bytes
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nuclear repulsion energy = 25.3653876497
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iter 1 energy = -75.7984057530 delta = 4.66360e-01
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iter 2 energy = -75.8545168491 delta = 5.32176e-02
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iter 3 energy = -75.8559619467 delta = 1.03700e-02
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iter 4 energy = -75.8559903565 delta = 1.63522e-03
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iter 5 energy = -75.8559904608 delta = 9.35105e-05
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iter 6 energy = -75.8559904689 delta = 4.30256e-06
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HOMO is 1 B2u = -0.366169
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LUMO is 1 B2g = 0.414674
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total scf energy = -75.8559904689
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docc = [ 3 0 0 0 0 2 1 1 ]
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Molecular formula C2H2
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matrixkit = <ReplSCMatrixKit>
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filename = symm1_c2h2scfsto3gd2h
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restart_file = symm1_c2h2scfsto3gd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 52090 bytes
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integral cache = 31946662 bytes
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nuclear repulsion energy = 25.3653876497
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iter 1 energy = -75.8560168042 delta = 4.64969e-01
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iter 2 energy = -75.8559904673 delta = 6.66755e-06
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iter 3 energy = -75.8559904683 delta = 2.98805e-06
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iter 4 energy = -75.8559904681 delta = 1.28983e-06
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iter 5 energy = -75.8559904688 delta = 6.36805e-07
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iter 6 energy = -75.8559904689 delta = 1.76247e-06
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HOMO is 1 B2u = -0.366169
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LUMO is 1 B2g = 0.414674
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total scf energy = -75.8559904689
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 H 0.0000000000 0.0000000000 0.0047611740
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2 C 0.0000000000 0.0000000000 -0.0320248751
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3 C 0.0000000000 0.0000000000 0.0320248751
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4 H 0.0000000000 0.0000000000 -0.0047611740
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Value of the MolecularEnergy: -75.8559904689
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Gradient of the MolecularEnergy:
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value_accuracy = 6.978247e-10 (1.000000e-08) (computed)
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gradient_accuracy = 6.978247e-08 (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: C2H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 1.6500000000]
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2 C [ 0.0000000000 0.0000000000 0.5800000000]
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3 C [ 0.0000000000 0.0000000000 -0.5800000000]
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4 H [ 0.0000000000 0.0000000000 -1.6500000000]
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1.00783 12.00000 12.00000 1.00783
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STRE s1 1.07000 1 2 H-C
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STRE s2 1.16000 2 3 C-C
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STRE s3 1.07000 3 4 C-H
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LINIP b1 0.00000 1 2 3 H-C-C
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LINOP b2 0.00000 1 2 3 H-C-C
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LINIP b3 0.00000 2 3 4 C-C-H
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LINOP b4 0.00000 2 3 4 C-C-H
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STOR st1 -0.00000 1 2 3 4 H-C-C-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 H 0.078588 0.921412
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2 C -0.078588 3.072702 3.005887
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3 C -0.078588 3.072702 3.005887
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4 H 0.078588 0.921412
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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 = [ 3 0 0 0 0 2 1 1 ]
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The following keywords in "symm1_c2h2scfsto3gd2h.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: 0.10 0.11
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one electron gradient: 0.01 0.02
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overlap gradient: 0.01 0.01
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two electron gradient: 0.08 0.08
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contribution: 0.02 0.03
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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: 0.01 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: 0.01 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: Sat Apr 6 14:16:27 2002