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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 14:15:03 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 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 /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.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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Maximum orthogonalization residual = 1.91709
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Minimum orthogonalization residual = 0.341238
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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 = 31876 bytes
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integral cache = 31967676 bytes
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nuclear repulsion energy = 9.2104861547
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iter 1 energy = -74.6502873692 delta = 7.46840e-01
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iter 2 energy = -74.9396377448 delta = 2.26644e-01
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iter 3 energy = -74.9587707069 delta = 6.77230e-02
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iter 4 energy = -74.9598296477 delta = 1.97077e-02
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iter 5 energy = -74.9598805126 delta = 4.60729e-03
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iter 6 energy = -74.9598807963 delta = 3.15131e-04
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iter 7 energy = -74.9598807973 delta = 2.01451e-05
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HOMO is 1 B2 = -0.387218
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LUMO is 4 A1 = 0.598273
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total scf energy = -74.9598807973
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Projecting the guess density.
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The number of electrons in the guess density = 10
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Using canonical orthogonalization.
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Maximum orthogonalization residual = 6.20016
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Minimum orthogonalization residual = 0.00374859
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The number of electrons in the projected density = 9.99429
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matrixkit = <ReplSCMatrixKit>
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filename = orthog_h2omp2006311ppgssc2vt0can
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restart_file = orthog_h2omp2006311ppgssc2vt0can.ckpt
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Entered memgrp based MP2 routine
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Memory available per node: 32000000 Bytes
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Static memory used per node: 32008 Bytes
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Total memory used per node: 376088 Bytes
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Memory required for one pass: 376088 Bytes
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Minimum memory required: 109976 Bytes
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npass rest nbasis nshell nfuncmax
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 277872 bytes
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integral cache = 31711472 bytes
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nuclear repulsion energy = 9.2104861547
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iter 1 energy = -75.7439939135 delta = 8.44091e-02
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iter 2 energy = -76.0353464934 delta = 2.76627e-02
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iter 3 energy = -76.0499225462 delta = 6.20417e-03
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iter 4 energy = -76.0521056651 delta = 2.07850e-03
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iter 5 energy = -76.0525719318 delta = 9.07125e-04
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iter 6 energy = -76.0526768733 delta = 6.42400e-04
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iter 7 energy = -76.0526778700 delta = 4.64136e-05
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iter 8 energy = -76.0526780059 delta = 1.97524e-05
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iter 9 energy = -76.0526780125 delta = 3.92090e-06
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iter 10 energy = -76.0526780126 delta = 6.85857e-07
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iter 11 energy = -76.0526780126 delta = 1.14806e-07
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iter 12 energy = -76.0526780126 delta = 7.00417e-08
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HOMO is 1 B2 = -0.508797
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LUMO is 4 A1 = 0.043753
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total scf energy = -76.0526780126
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Memory used for integral intermediates: 906576 Bytes
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Memory used for integral storage: 15390676 Bytes
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Size of global distributed array: 259200 Bytes
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Begin loop over shells (erep, 1.+2. q.t.)
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working on shell pair ( 0 0), 1.5% complete
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working on shell pair ( 4 2), 10.3% complete
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working on shell pair ( 6 3), 19.1% complete
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working on shell pair ( 8 0), 27.9% complete
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working on shell pair ( 9 3), 36.8% complete
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working on shell pair ( 10 5), 45.6% complete
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working on shell pair ( 11 6), 54.4% complete
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working on shell pair ( 12 6), 63.2% complete
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working on shell pair ( 13 5), 72.1% complete
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working on shell pair ( 14 3), 80.9% complete
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working on shell pair ( 15 0), 89.7% complete
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working on shell pair ( 15 12), 98.5% complete
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End of loop over shells
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Begin third and fourth q.b.t.
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working on shell pair ( 0 0), 1.5% complete
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working on shell pair ( 4 2), 10.3% complete
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working on shell pair ( 6 3), 19.1% complete
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working on shell pair ( 8 0), 27.9% complete
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working on shell pair ( 9 3), 36.8% complete
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working on shell pair ( 10 5), 45.6% complete
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working on shell pair ( 11 6), 54.4% complete
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working on shell pair ( 12 6), 63.2% complete
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working on shell pair ( 13 5), 72.1% complete
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working on shell pair ( 14 3), 80.9% complete
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working on shell pair ( 15 0), 89.7% complete
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working on shell pair ( 15 12), 98.5% complete
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End of third and fourth q.b.t.
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Largest first order coefficients (unique):
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1 -0.03329522 1 B2 1 B2 -> 3 B2 3 B2 (+-+-)
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2 -0.02515563 3 A1 3 A1 -> 9 A1 9 A1 (+-+-)
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3 -0.02489037 1 B1 1 B1 -> 5 B1 5 B1 (+-+-)
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4 -0.02300646 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
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5 -0.02212665 1 B2 1 B2 -> 3 B2 2 B2 (+-+-)
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6 -0.02129041 1 B2 3 A1 -> 3 B2 9 A1 (+-+-)
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7 -0.01939343 1 B1 1 B1 -> 6 B1 6 B1 (+-+-)
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8 -0.01931134 1 B1 1 B1 -> 8 A1 8 A1 (+-+-)
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9 -0.01830387 1 B2 1 B1 -> 3 B2 6 B1 (+-+-)
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10 -0.01813837 3 A1 3 A1 -> 5 B1 5 B1 (+-+-)
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RHF energy [au]: -76.052678012647
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MP2 correlation energy [au]: -0.240431205453
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MP2 energy [au]: -76.293109218100
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S2 matrix 1-norm = 0.01576063
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S2 matrix inf-norm = 0.03913642
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S2 diagnostic = 0.00755120
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Largest S2 values (unique determinants):
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1 -0.01576063 1 B2 -> 2 B2
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2 -0.00865904 3 A1 -> 5 A1
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3 0.00623380 3 A1 -> 6 A1
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4 0.00462105 1 B1 -> 8 B1
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5 -0.00412080 1 B2 -> 6 B2
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6 0.00411318 1 B1 -> 6 B1
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7 0.00383565 3 A1 -> 16 A1
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8 -0.00372487 3 A1 -> 4 A1
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9 -0.00371863 1 B1 -> 11 B1
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10 -0.00322294 2 A1 -> 5 A1
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CPHF: iter = 1 rms(P) = 0.0049337172 eps = 0.0000000100
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CPHF: iter = 2 rms(P) = 0.0007467551 eps = 0.0000000100
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CPHF: iter = 3 rms(P) = 0.0003161877 eps = 0.0000000100
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CPHF: iter = 4 rms(P) = 0.0000492962 eps = 0.0000000100
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CPHF: iter = 5 rms(P) = 0.0000088594 eps = 0.0000000100
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CPHF: iter = 6 rms(P) = 0.0000016221 eps = 0.0000000100
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CPHF: iter = 7 rms(P) = 0.0000001955 eps = 0.0000000100
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CPHF: iter = 8 rms(P) = 0.0000000237 eps = 0.0000000100
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CPHF: iter = 9 rms(P) = 0.0000000025 eps = 0.0000000100
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Total MP2 gradient [au]:
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1 O -0.0000000000 -0.0000000000 -0.0159019794
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2 H 0.0033285813 0.0000000000 0.0079509897
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3 H -0.0033285813 0.0000000000 0.0079509897
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Value of the MolecularEnergy: -76.2931092181
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Gradient of the MolecularEnergy:
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value_accuracy = 6.438638e-07 (1.000000e-06) (computed)
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gradient_accuracy = 0.000000e+00 (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: H2O
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.3700000000]
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2 H [ 0.7800000000 0.0000000000 -0.1800000000]
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3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
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15.99491 1.00783 1.00783
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STRE s1 0.95441 1 2 O-H
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STRE s2 0.95441 1 3 O-H
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BEND b1 109.62251 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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Reference Wavefunction:
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value_accuracy = 6.438638e-09 (1.000000e-08) (computed)
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gradient_accuracy = 0.000000e+00 (1.000000e-06)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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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 0.3700000000]
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2 H [ 0.7800000000 0.0000000000 -0.1800000000]
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3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
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15.99491 1.00783 1.00783
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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 "orthog_h2omp2006311ppgssc2vt0can.in" were ignored:
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mpqc:mole:reference:guess_wavefunction:multiplicity
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mpqc:mole:reference:multiplicity
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make_gmat for Laj: 0.08 0.10
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Pab and Wab: 0.00 0.00
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Pkj and Wkj: 0.05 0.05
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make_gmat for Wkj: 0.03 0.03
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hcore contrib.: 0.02 0.03
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mp2 passes: 0.82 0.88
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3.qbt+4.qbt+non-sep contrib.: 0.40 0.46
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Pab and Wab: 0.03 0.03
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Pkj and Wkj: 0.01 0.01
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Waj and Laj: 0.00 0.01
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compute ecorr: 0.00 0.00
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divide (ia|jb)'s: 0.00 0.00
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erep+1.qt+2.qt: 0.34 0.33
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overlap contrib.: 0.01 0.01
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sep 2PDM contrib.: 0.27 0.33
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start thread: 0.23 0.25
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stop thread: 0.00 0.01
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local data: 0.01 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: Sat Apr 6 14:15:05 2002