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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 18:48:59 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 9 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 4 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/3-21PPg.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 = 1.97637
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Minimum orthogonalization residual = 0.273929
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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 = 26045 bytes
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integral cache = 31972707 bytes
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nuclear repulsion energy = 18.1371373021
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iter 1 energy = -338.3388187808 delta = 6.57476e-01
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iter 2 energy = -338.6241201908 delta = 1.66433e-01
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iter 3 energy = -338.6296004108 delta = 2.56912e-02
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iter 4 energy = -338.6301007379 delta = 1.05465e-02
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iter 5 energy = -338.6301095294 delta = 1.34679e-03
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iter 6 energy = -338.6301096873 delta = 1.87478e-04
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iter 7 energy = -338.6301097181 delta = 3.97256e-06
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HOMO is 7 A' = -0.273200
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LUMO is 3 A" = 0.524454
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total scf energy = -338.6301097181
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Projecting the guess density.
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The number of electrons in the guess density = 18
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 5.84845
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Minimum orthogonalization residual = 0.00167561
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The number of electrons in the projected density = 17.9689
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_ph3scf321ppgcs
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restart_file = basis2_ph3scf321ppgcs.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 35153 bytes
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integral cache = 31959231 bytes
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nuclear repulsion energy = 18.1371373021
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iter 1 energy = -340.5587396583 delta = 2.86170e-01
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iter 2 energy = -340.6991367182 delta = 5.20477e-02
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iter 3 energy = -340.7051605949 delta = 1.45779e-02
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iter 4 energy = -340.7058447089 delta = 3.44545e-03
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iter 5 energy = -340.7059224192 delta = 1.36495e-03
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iter 6 energy = -340.7059254538 delta = 2.82032e-04
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iter 7 energy = -340.7059255483 delta = 5.74831e-05
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iter 8 energy = -340.7059255492 delta = 8.41386e-06
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iter 9 energy = -340.7059255495 delta = 3.04419e-06
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iter 10 energy = -340.7059255495 delta = 4.21010e-07
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iter 11 energy = -340.7059255495 delta = 4.56519e-08
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iter 12 energy = -340.7059255495 delta = 1.21453e-08
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HOMO is 7 A' = -0.367545
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LUMO is 8 A' = 0.043350
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total scf energy = -340.7059255495
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 P 0.0009947452 -0.0436936870 -0.0000000000
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2 H 0.0084199807 0.0143514230 -0.0147895504
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3 H 0.0084199807 0.0143514230 0.0147895504
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4 H -0.0178347065 0.0149908411 -0.0000000000
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Value of the MolecularEnergy: -340.7059255495
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Gradient of the MolecularEnergy:
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value_accuracy = 1.221965e-09 (1.000000e-08) (computed)
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gradient_accuracy = 1.221965e-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: H3P
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 P [ -0.0030062008 0.4698128553 0.0000000000]
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2 H [ -0.6149106543 -0.1558454669 1.0546274364]
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3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
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4 H [ 1.2128275196 -0.1581219416 0.0000000000]
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30.97376 1.00783 1.00783 1.00783
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STRE s1 1.37044 1 2 P-H
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STRE s2 1.37044 1 3 P-H
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STRE s3 1.36841 1 4 P-H
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BEND b1 100.62737 2 1 3 H-P-H
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BEND b2 100.79065 2 1 4 H-P-H
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BEND b3 100.79065 3 1 4 H-P-H
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OUT o1 73.05249 2 1 3 4 H-P-H-H
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OUT o2 -73.05249 3 1 2 4 H-P-H-H
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OUT o3 72.95148 4 1 2 3 H-P-H-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 P 0.090461 5.483236 9.426302
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2 H -0.030114 1.030114
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3 H -0.030114 1.030114
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4 H -0.030234 1.030234
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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_ph3scf321ppgcs.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: 0.01 0.01
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overlap gradient: 0.01 0.00
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two electron gradient: 0.05 0.05
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contribution: 0.04 0.04
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start thread: 0.04 0.04
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stop thread: 0.00 0.00
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start thread: 0.07 0.07
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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 18:48:59 2005