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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 18:50:31 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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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.88345
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Minimum orthogonalization residual = 0.373661
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Restored <Optimize> from ckpt_0qnewtopt.ckpt
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matrixkit = <ReplSCMatrixKit>
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filename = ckpt_1qnewtopt
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restart_file = ckpt_0qnewtopt.ckpt
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SCF::compute: energy accuracy = 3.0070108e-06
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integral intermediate storage = 15938 bytes
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integral cache = 15983614 bytes
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nuclear repulsion energy = 8.7625686460
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iter 1 energy = -74.9600557449 delta = 7.67347e-01
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iter 2 energy = -74.9645681481 delta = 3.09347e-02
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iter 3 energy = -74.9652130525 delta = 1.26253e-02
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iter 4 energy = -74.9652938464 delta = 5.66900e-03
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iter 5 energy = -74.9652956217 delta = 7.28193e-04
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iter 6 energy = -74.9652956526 delta = 9.96747e-05
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HOMO is 1 B2 = -0.391460
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LUMO is 4 A1 = 0.565640
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total scf energy = -74.9652956526
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SCF::compute: gradient accuracy = 3.0070108e-04
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1 O 0.0000000000 0.0000000000 0.0189281475
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2 H 0.0161925632 -0.0000000000 -0.0094640738
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3 H -0.0161925632 -0.0000000000 -0.0094640738
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Max Gradient : 0.0189281475 0.0001000000 no
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Max Displacement : 0.0462248288 0.0001000000 no
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Gradient*Displace: 0.0014817502 0.0001000000 no
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taking step of size 0.058908
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CLHF: changing atomic coordinates:
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Molecular formula: H2O
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.4278812080]
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2 H [ 0.7498520039 0.0000000000 -0.2139406040]
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3 H [ -0.7498520039 -0.0000000000 -0.2139406040]
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15.99491 1.00783 1.00783
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The optimization has NOT converged.
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value_accuracy = 5.103982e-07 (3.007011e-06)
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gradient_accuracy = 5.103982e-05 (3.007011e-04)
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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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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: H2O
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.4278812080]
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2 H [ 0.7498520039 0.0000000000 -0.2139406040]
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3 H [ -0.7498520039 -0.0000000000 -0.2139406040]
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15.99491 1.00783 1.00783
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STRE s1 0.98702 1 2 O-H
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STRE s2 0.98702 1 3 O-H
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BEND b1 98.87749 2 1 3 H-O-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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density_reset_frequency = 10
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level_shift = 0.000000
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compute gradient: 0.01 0.01
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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: 0.01 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: 0.00 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 18:50:31 2005