~ubuntu-branches/ubuntu/oneiric/mpqc/oneiric : revision 4

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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 13:34:13 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/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 3

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Maximum orthogonalization residual = 1.9104

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Minimum orthogonalization residual = 0.344888

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docc = [ 3 2 ]

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nbasis = 7

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CLSCF::init: total charge = 0

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Using symmetric orthogonalization.

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n(SO): 4 3

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Maximum orthogonalization residual = 1.9104

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Minimum orthogonalization residual = 0.344888

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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 = 31876 bytes

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integral cache = 31967676 bytes

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nuclear repulsion energy = 9.1571164588

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565 integrals

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iter 1 energy = -74.6468200575 delta = 7.47315e-01

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565 integrals

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iter 2 energy = -74.9403205745 delta = 2.28186e-01

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565 integrals

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iter 3 energy = -74.9595588694 delta = 6.73664e-02

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565 integrals

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iter 4 energy = -74.9606496999 delta = 1.99313e-02

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565 integrals

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iter 5 energy = -74.9607021286 delta = 4.63824e-03

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565 integrals

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iter 6 energy = -74.9607024815 delta = 3.51696e-04

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565 integrals

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iter 7 energy = -74.9607024827 delta = 2.28520e-05

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HOMO is 2 B = -0.386942

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LUMO is 4 A = 0.592900

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total scf energy = -74.9607024827

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docc = [ 3 2 ]

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nbasis = 7

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Molecular formula H2O

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MPQC options:

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matrixkit = <ReplSCMatrixKit>

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filename = h2o_mp200sto3gc2opt

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restart_file = h2o_mp200sto3gc2opt.ckpt

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restart = no

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checkpoint = no

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savestate = no

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do_energy = yes

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do_gradient = no

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optimize = yes

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write_pdb = no

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print_mole = yes

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print_timings = yes

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Entered memgrp based MP2 routine

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nproc = 1

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Memory available per node: 32000000 Bytes

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Static memory used per node: 1736 Bytes

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Total memory used per node: 25096 Bytes

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Memory required for one pass: 25096 Bytes

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Minimum memory required: 9864 Bytes

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Batch size: 5

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npass rest nbasis nshell nfuncmax

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1 0 7 4 4

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nocc nvir nfzc nfzv

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5 2 0 0

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SCF::compute: energy accuracy = 1.0000000e-08

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integral intermediate storage = 31876 bytes

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integral cache = 31967676 bytes

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nuclear repulsion energy = 9.1571164588

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565 integrals

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iter 1 energy = -74.9607024827 delta = 7.73012e-01

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565 integrals

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iter 2 energy = -74.9607024827 delta = 1.42038e-09

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HOMO is 2 B = -0.386942

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LUMO is 4 A = 0.592900

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total scf energy = -74.9607024827

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Memory used for integral intermediates: 114844 Bytes

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Memory used for integral storage: 15931766 Bytes

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Size of global distributed array: 9800 Bytes

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Beginning pass 1

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Begin loop over shells (erep, 1.+2. q.t.)

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working on shell pair ( 0 0), 20.0% complete

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working on shell pair ( 1 1), 40.0% complete

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working on shell pair ( 2 1), 60.0% complete

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working on shell pair ( 3 0), 80.0% complete

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working on shell pair ( 3 2), 100.0% complete

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End of loop over shells

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Begin third q.t.

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End of third q.t.

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Begin fourth q.t.

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End of fourth q.t.

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Begin third and fourth q.b.t.

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working on shell pair ( 0 0), 20.0% complete

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working on shell pair ( 1 1), 40.0% complete

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working on shell pair ( 2 1), 60.0% complete

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working on shell pair ( 3 0), 80.0% complete

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working on shell pair ( 3 2), 100.0% complete

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End of third and fourth q.b.t.

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Done with pass 1

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Largest first order coefficients (unique):

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1 -0.05481866 1 B 1 B -> 3 B 3 B (+-+-)

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2 -0.03186323 3 A 3 A -> 4 A 4 A (+-+-)

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3 0.03140095 3 A 1 B -> 4 A 3 B (+-+-)

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4 -0.03056878 1 B 1 B -> 4 A 4 A (+-+-)

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5 -0.02802046 3 A 3 A -> 3 B 3 B (+-+-)

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6 -0.02720709 2 A 2 A -> 4 A 4 A (+-+-)

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7 -0.02397865 1 B 2 A -> 3 B 4 A (+-+-)

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8 0.02153057 3 A 2 A -> 4 A 4 A (+-+-)

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9 -0.01973867 2 B 2 B -> 4 A 4 A (+-+-)

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10 0.01868584 3 A 1 B -> 3 B 4 A (+-+-)

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RHF energy [au]: -74.960702482710

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MP2 correlation energy [au]: -0.035043444838

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MP2 energy [au]: -74.995745927548

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D1(MP2) = 0.00619445

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S2 matrix 1-norm = 0.00705024

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S2 matrix inf-norm = 0.00612560

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S2 diagnostic = 0.00213415

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Largest S2 values (unique determinants):

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1 -0.00612560 3 A -> 4 A

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2 0.00267857 1 B -> 3 B

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3 0.00092097 2 A -> 4 A

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4 -0.00000367 1 A -> 4 A

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5 -0.00000000 1 B -> 4 A

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6 0.00000000 3 A -> 3 B

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7 0.00000000 2 A -> 3 B

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8 0.00000000 2 B -> 3 B

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9 -0.00000000 1 A -> 3 B

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10 0.00000000 2 B -> 4 A

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D2(MP1) = 0.07895280

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CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100

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CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100

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CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100

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CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100

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Total MP2 gradient [au]:

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1 O -0.0000000000 -0.0000000000 -0.1043510726

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2 H -0.0273216636 -0.0000000000 0.0521755363

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3 H 0.0273216636 0.0000000000 0.0521755363

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Max Gradient : 0.1043510726 0.0001000000 no

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Max Displacement : 0.1488884724 0.0001000000 no

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Gradient*Displace: 0.0238906107 0.0001000000 no

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taking step of size 0.273518

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MBPT2: changing atomic coordinates:

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Molecular formula: H2O

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molecule<Molecule>: (

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symmetry = c2

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unit = "angstrom"

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{ n atoms geometry }={

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1 O [ 0.0000000000 -0.0000000000 0.4481613363]

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2 H [ 0.7896469989 -0.0000000000 -0.2240806681]

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3 H [ -0.7896469989 -0.0000000000 -0.2240806681]

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}

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)

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Atomic Masses:

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15.99491 1.00783 1.00783

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Using symmetric orthogonalization.

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n(SO): 4 3

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Maximum orthogonalization residual = 1.85038

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Minimum orthogonalization residual = 0.3942

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Entered memgrp based MP2 routine

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nproc = 1

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Memory available per node: 32000000 Bytes

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Static memory used per node: 1736 Bytes

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Total memory used per node: 25096 Bytes

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Memory required for one pass: 25096 Bytes

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Minimum memory required: 9864 Bytes

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Batch size: 5

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npass rest nbasis nshell nfuncmax

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1 0 7 4 4

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nocc nvir nfzc nfzv

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5 2 0 0

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SCF::compute: energy accuracy = 1.0000000e-08

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integral intermediate storage = 31876 bytes

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integral cache = 31967676 bytes

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nuclear repulsion energy = 8.4994987002

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Using symmetric orthogonalization.

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n(SO): 4 3

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Maximum orthogonalization residual = 1.85038

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Minimum orthogonalization residual = 0.3942

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565 integrals

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iter 1 energy = -74.9508187755 delta = 7.65136e-01

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565 integrals

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iter 2 energy = -74.9599802803 delta = 4.29469e-02

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565 integrals

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iter 3 energy = -74.9611553557 delta = 1.61259e-02

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565 integrals

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iter 4 energy = -74.9613245098 delta = 7.93119e-03

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565 integrals

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iter 5 energy = -74.9613299431 delta = 1.24077e-03

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565 integrals

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iter 6 energy = -74.9613301112 delta = 2.44179e-04

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565 integrals

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iter 7 energy = -74.9613301112 delta = 1.49221e-06

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HOMO is 2 B = -0.391482

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LUMO is 4 A = 0.539403

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total scf energy = -74.9613301112

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Memory used for integral intermediates: 114844 Bytes

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Memory used for integral storage: 15931766 Bytes

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Size of global distributed array: 9800 Bytes

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Beginning pass 1

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Begin loop over shells (erep, 1.+2. q.t.)

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working on shell pair ( 0 0), 20.0% complete

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working on shell pair ( 1 1), 40.0% complete

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working on shell pair ( 2 1), 60.0% complete

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working on shell pair ( 3 0), 80.0% complete

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working on shell pair ( 3 2), 100.0% complete

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End of loop over shells

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Begin third q.t.

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End of third q.t.

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Begin fourth q.t.

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End of fourth q.t.

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Begin third and fourth q.b.t.

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working on shell pair ( 0 0), 20.0% complete

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working on shell pair ( 1 1), 40.0% complete

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working on shell pair ( 2 1), 60.0% complete

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working on shell pair ( 3 0), 80.0% complete

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working on shell pair ( 3 2), 100.0% complete

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End of third and fourth q.b.t.

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Done with pass 1

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Largest first order coefficients (unique):

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1 -0.06536758 1 B 1 B -> 3 B 3 B (+-+-)

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2 -0.04381986 3 A 3 A -> 4 A 4 A (+-+-)

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3 0.04247479 3 A 1 B -> 4 A 3 B (+-+-)

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4 -0.03283815 3 A 3 A -> 3 B 3 B (+-+-)

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5 -0.03148362 1 B 1 B -> 4 A 4 A (+-+-)

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6 -0.02786036 2 A 2 A -> 4 A 4 A (+-+-)

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7 -0.02406719 1 B 2 A -> 3 B 4 A (+-+-)

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8 0.02235936 3 A 1 B -> 3 B 4 A (+-+-)

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9 0.02150448 3 A 2 A -> 4 A 4 A (+-+-)

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10 -0.02011542 3 A 1 B -> 3 B 4 A (++++)

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RHF energy [au]: -74.961330111231

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MP2 correlation energy [au]: -0.043544241430

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MP2 energy [au]: -75.004874352662

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D1(MP2) = 0.00745342

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S2 matrix 1-norm = 0.00784567

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S2 matrix inf-norm = 0.00744272

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S2 diagnostic = 0.00258124

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Largest S2 values (unique determinants):

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1 -0.00744272 3 A -> 4 A

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2 0.00332784 1 B -> 3 B

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3 -0.00039919 2 A -> 4 A

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4 -0.00000376 1 A -> 4 A

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5 -0.00000000 1 B -> 4 A

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6 0.00000000 2 A -> 3 B

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7 0.00000000 2 B -> 3 B

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8 -0.00000000 3 A -> 3 B

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9 0.00000000 1 A -> 3 B

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10 -0.00000000 2 B -> 4 A

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D2(MP1) = 0.09410996

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CPHF: iter = 1 rms(P) = 0.0037342977 eps = 0.0000000100

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CPHF: iter = 2 rms(P) = 0.0004164707 eps = 0.0000000100

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CPHF: iter = 3 rms(P) = 0.0000000711 eps = 0.0000000100

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CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100

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Total MP2 gradient [au]:

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1 O -0.0000000000 0.0000000000 0.0198561224

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2 H 0.0216675571 -0.0000000000 -0.0099280612

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3 H -0.0216675571 0.0000000000 -0.0099280612

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Max Gradient : 0.0216675571 0.0001000000 no

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Max Displacement : 0.0663291256 0.0001000000 no

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Gradient*Displace: 0.0026380642 0.0001000000 no

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taking step of size 0.080566

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MBPT2: changing atomic coordinates:

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Molecular formula: H2O

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molecule<Molecule>: (

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symmetry = c2

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unit = "angstrom"

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{ n atoms geometry }={

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1 O [ -0.0000000000 0.0000000000 0.4523599771]

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2 H [ 0.7545471347 -0.0000000000 -0.2261799886]

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3 H [ -0.7545471347 -0.0000000000 -0.2261799886]

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}

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)

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Atomic Masses:

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15.99491 1.00783 1.00783

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Using symmetric orthogonalization.

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n(SO): 4 3

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Maximum orthogonalization residual = 1.88917

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Minimum orthogonalization residual = 0.380095

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Entered memgrp based MP2 routine

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nproc = 1

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Memory available per node: 32000000 Bytes

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Static memory used per node: 1736 Bytes

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Total memory used per node: 25096 Bytes

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Memory required for one pass: 25096 Bytes

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Minimum memory required: 9864 Bytes

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Batch size: 5

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npass rest nbasis nshell nfuncmax

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1 0 7 4 4

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nocc nvir nfzc nfzv

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5 2 0 0

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SCF::compute: energy accuracy = 1.0000000e-08

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integral intermediate storage = 31876 bytes

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integral cache = 31967676 bytes

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nuclear repulsion energy = 8.6942610115

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Using symmetric orthogonalization.

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n(SO): 4 3

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Maximum orthogonalization residual = 1.88917

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Minimum orthogonalization residual = 0.380095

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565 integrals

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iter 1 energy = -74.9637391968 delta = 7.81590e-01

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565 integrals

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iter 2 energy = -74.9640405302 delta = 6.52790e-03

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565 integrals

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iter 3 energy = -74.9640586294 delta = 1.40686e-03

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565 integrals

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iter 4 energy = -74.9640601200 delta = 5.30546e-04

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565 integrals

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iter 5 energy = -74.9640602221 delta = 1.63375e-04

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565 integrals

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iter 6 energy = -74.9640602311 delta = 6.47068e-05

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565 integrals

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iter 7 energy = -74.9640602311 delta = 1.82214e-08

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HOMO is 2 B = -0.393978

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LUMO is 4 A = 0.563648

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total scf energy = -74.9640602311

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Memory used for integral intermediates: 114844 Bytes

390

Memory used for integral storage: 15931766 Bytes

391

Size of global distributed array: 9800 Bytes

392

Beginning pass 1

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Begin loop over shells (erep, 1.+2. q.t.)

394

working on shell pair ( 0 0), 20.0% complete

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working on shell pair ( 1 1), 40.0% complete

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working on shell pair ( 2 1), 60.0% complete

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working on shell pair ( 3 0), 80.0% complete

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working on shell pair ( 3 2), 100.0% complete

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End of loop over shells

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Begin third q.t.

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End of third q.t.

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Begin fourth q.t.

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End of fourth q.t.

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Begin third and fourth q.b.t.

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working on shell pair ( 0 0), 20.0% complete

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working on shell pair ( 1 1), 40.0% complete

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working on shell pair ( 2 1), 60.0% complete

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working on shell pair ( 3 0), 80.0% complete

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working on shell pair ( 3 2), 100.0% complete

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End of third and fourth q.b.t.

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Done with pass 1

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Largest first order coefficients (unique):

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1 -0.06422900 1 B 1 B -> 3 B 3 B (+-+-)

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2 -0.04146946 3 A 3 A -> 4 A 4 A (+-+-)

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3 0.04079456 3 A 1 B -> 4 A 3 B (+-+-)

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4 -0.03244808 3 A 3 A -> 3 B 3 B (+-+-)

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5 -0.02939765 1 B 1 B -> 4 A 4 A (+-+-)

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6 -0.02775642 2 A 2 A -> 4 A 4 A (+-+-)

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7 -0.02386669 1 B 2 A -> 3 B 4 A (+-+-)

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8 0.02087254 3 A 1 B -> 3 B 4 A (+-+-)

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9 0.02067151 3 A 2 A -> 4 A 4 A (+-+-)

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10 -0.01992201 3 A 1 B -> 3 B 4 A (++++)

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425

RHF energy [au]: -74.964060231057

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MP2 correlation energy [au]: -0.042013329983

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MP2 energy [au]: -75.006073561040

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D1(MP2) = 0.00682638

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S2 matrix 1-norm = 0.00721903

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S2 matrix inf-norm = 0.00681468

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S2 diagnostic = 0.00241892

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Largest S2 values (unique determinants):

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1 -0.00681468 3 A -> 4 A

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2 0.00345145 1 B -> 3 B

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3 -0.00039943 2 A -> 4 A

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4 -0.00000492 1 A -> 4 A

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5 0.00000000 1 B -> 4 A

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6 -0.00000000 2 A -> 3 B

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7 0.00000000 2 B -> 3 B

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8 0.00000000 3 A -> 3 B

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9 -0.00000000 1 A -> 3 B

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10 -0.00000000 2 B -> 4 A

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D2(MP1) = 0.09184844

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448

CPHF: iter = 1 rms(P) = 0.0033350279 eps = 0.0000000100

449

CPHF: iter = 2 rms(P) = 0.0003843243 eps = 0.0000000100

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CPHF: iter = 3 rms(P) = 0.0000000415 eps = 0.0000000100

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CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100

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453

Total MP2 gradient [au]:

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1 O -0.0000000000 0.0000000000 0.0051437290

455

2 H -0.0017318901 -0.0000000000 -0.0025718645

456

3 H 0.0017318901 0.0000000000 -0.0025718645

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458

Max Gradient : 0.0051437290 0.0001000000 no

459

Max Displacement : 0.0120367590 0.0001000000 no

460

Gradient*Displace: 0.0001341252 0.0001000000 no

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462

taking step of size 0.022750

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464

MBPT2: changing atomic coordinates:

465

Molecular formula: H2O

466

molecule<Molecule>: (

467

symmetry = c2

468

unit = "angstrom"

469

{ n atoms geometry }={

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1 O [ 0.0000000000 -0.0000000000 0.4460204515]

471

2 H [ 0.7609167137 -0.0000000000 -0.2230102257]

472

3 H [ -0.7609167137 -0.0000000000 -0.2230102257]

473

}

474

)

475

Atomic Masses:

476

15.99491 1.00783 1.00783

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Using symmetric orthogonalization.

478

n(SO): 4 3

479

Maximum orthogonalization residual = 1.88624

480

Minimum orthogonalization residual = 0.378909

481

482

Entered memgrp based MP2 routine

483

nproc = 1

484

Memory available per node: 32000000 Bytes

485

Static memory used per node: 1736 Bytes

486

Total memory used per node: 25096 Bytes

487

Memory required for one pass: 25096 Bytes

488

Minimum memory required: 9864 Bytes

489

Batch size: 5

490

npass rest nbasis nshell nfuncmax

491

1 0 7 4 4

492

nocc nvir nfzc nfzv

493

5 2 0 0

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495

SCF::compute: energy accuracy = 1.0000000e-08

496

497

integral intermediate storage = 31876 bytes

498

integral cache = 31967676 bytes

499

nuclear repulsion energy = 8.7041635390

500

501

Using symmetric orthogonalization.

502

n(SO): 4 3

503

Maximum orthogonalization residual = 1.88624

504

Minimum orthogonalization residual = 0.378909

505

565 integrals

506

iter 1 energy = -74.9644790370 delta = 7.80018e-01

507

565 integrals

508

iter 2 energy = -74.9645130048 delta = 2.60208e-03

509

565 integrals

510

iter 3 energy = -74.9645209994 delta = 1.70492e-03

511

565 integrals

512

iter 4 energy = -74.9645211824 delta = 2.62450e-04

513

565 integrals

514

iter 5 energy = -74.9645211847 delta = 2.39471e-05

515

564 integrals

516

iter 6 energy = -74.9645211849 delta = 2.55684e-06

517

565 integrals

518

iter 7 energy = -74.9645211847 delta = 2.76153e-09

519

520

HOMO is 2 B = -0.393301

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LUMO is 4 A = 0.563442

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523

total scf energy = -74.9645211847

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525

Memory used for integral intermediates: 114844 Bytes

526

Memory used for integral storage: 15931766 Bytes

527

Size of global distributed array: 9800 Bytes

528

Beginning pass 1

529

Begin loop over shells (erep, 1.+2. q.t.)

530

working on shell pair ( 0 0), 20.0% complete

531

working on shell pair ( 1 1), 40.0% complete

532

working on shell pair ( 2 1), 60.0% complete

533

working on shell pair ( 3 0), 80.0% complete

534

working on shell pair ( 3 2), 100.0% complete

535

End of loop over shells

536

Begin third q.t.

537

End of third q.t.

538

Begin fourth q.t.

539

End of fourth q.t.

540

Begin third and fourth q.b.t.

541

working on shell pair ( 0 0), 20.0% complete

542

working on shell pair ( 1 1), 40.0% complete

543

working on shell pair ( 2 1), 60.0% complete

544

working on shell pair ( 3 0), 80.0% complete

545

working on shell pair ( 3 2), 100.0% complete

546

End of third and fourth q.b.t.

547

Done with pass 1

548

549

Largest first order coefficients (unique):

550

1 -0.06361788 1 B 1 B -> 3 B 3 B (+-+-)

551

2 -0.04097219 3 A 3 A -> 4 A 4 A (+-+-)

552

3 0.04027476 3 A 1 B -> 4 A 3 B (+-+-)

553

4 -0.03218469 3 A 3 A -> 3 B 3 B (+-+-)

554

5 -0.02971002 1 B 1 B -> 4 A 4 A (+-+-)

555

6 -0.02772181 2 A 2 A -> 4 A 4 A (+-+-)

556

7 -0.02390237 1 B 2 A -> 3 B 4 A (+-+-)

557

8 0.02089459 3 A 1 B -> 3 B 4 A (+-+-)

558

9 0.02085036 3 A 2 A -> 4 A 4 A (+-+-)

559

10 -0.01938017 3 A 1 B -> 3 B 4 A (++++)

560

561

RHF energy [au]: -74.964521184694

562

MP2 correlation energy [au]: -0.041614799018

563

MP2 energy [au]: -75.006135983711

564

565

D1(MP2) = 0.00684648

566

S2 matrix 1-norm = 0.00713651

567

S2 matrix inf-norm = 0.00684027

568

S2 diagnostic = 0.00240986

569

570

Largest S2 values (unique determinants):

571

1 -0.00684027 3 A -> 4 A

572

2 0.00334662 1 B -> 3 B

573

3 -0.00029155 2 A -> 4 A

574

4 -0.00000469 1 A -> 4 A

575

5 0.00000000 3 A -> 3 B

576

6 -0.00000000 1 B -> 4 A

577

7 0.00000000 2 B -> 3 B

578

8 0.00000000 2 A -> 3 B

579

9 -0.00000000 1 A -> 3 B

580

10 0.00000000 2 B -> 4 A

581

582

D2(MP1) = 0.09111578

583

584

CPHF: iter = 1 rms(P) = 0.0033314085 eps = 0.0000000100

585

CPHF: iter = 2 rms(P) = 0.0003659506 eps = 0.0000000100

586

CPHF: iter = 3 rms(P) = 0.0000000267 eps = 0.0000000100

587

CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100

588

589

Total MP2 gradient [au]:

590

1 O 0.0000000000 0.0000000000 -0.0005227566

591

2 H -0.0000161327 -0.0000000000 0.0002613783

592

3 H 0.0000161327 0.0000000000 0.0002613783

593

594

Max Gradient : 0.0005227566 0.0001000000 no

595

Max Displacement : 0.0008612777 0.0001000000 no

596

Gradient*Displace: 0.0000006595 0.0001000000 yes

597

598

taking step of size 0.001516

599

600

MBPT2: changing atomic coordinates:

601

Molecular formula: H2O

602

molecule<Molecule>: (

603

symmetry = c2

604

unit = "angstrom"

605

{ n atoms geometry }={

606

1 O [ -0.0000000000 0.0000000000 0.4464762200]

607

2 H [ 0.7606568324 -0.0000000000 -0.2232381100]

608

3 H [ -0.7606568324 -0.0000000000 -0.2232381100]

609

}

610

)

611

Atomic Masses:

612

15.99491 1.00783 1.00783

613

Using symmetric orthogonalization.

614

n(SO): 4 3

615

Maximum orthogonalization residual = 1.88621

616

Minimum orthogonalization residual = 0.379085

617

618

Entered memgrp based MP2 routine

619

nproc = 1

620

Memory available per node: 32000000 Bytes

621

Static memory used per node: 1736 Bytes

622

Total memory used per node: 25096 Bytes

623

Memory required for one pass: 25096 Bytes

624

Minimum memory required: 9864 Bytes

625

Batch size: 5

626

npass rest nbasis nshell nfuncmax

627

1 0 7 4 4

628

nocc nvir nfzc nfzv

629

5 2 0 0

630

631

SCF::compute: energy accuracy = 1.0000000e-08

632

633

integral intermediate storage = 31876 bytes

634

integral cache = 31967676 bytes

635

nuclear repulsion energy = 8.7021675370

636

637

Using symmetric orthogonalization.

638

n(SO): 4 3

639

Maximum orthogonalization residual = 1.88621

640

Minimum orthogonalization residual = 0.379085

641

565 integrals

642

iter 1 energy = -74.9644822329 delta = 7.79167e-01

643

565 integrals

644

iter 2 energy = -74.9644824367 delta = 2.08205e-04

645

565 integrals

646

iter 3 energy = -74.9644824747 delta = 1.01751e-04

647

565 integrals

648

iter 4 energy = -74.9644824781 delta = 3.67676e-05

649

565 integrals

650

iter 5 energy = -74.9644824782 delta = 4.10000e-06

651

564 integrals

652

iter 6 energy = -74.9644824778 delta = 5.04557e-07

653

654

HOMO is 2 B = -0.393337

655

LUMO is 4 A = 0.563311

656

657

total scf energy = -74.9644824778

658

659

Memory used for integral intermediates: 114844 Bytes

660

Memory used for integral storage: 15931766 Bytes

661

Size of global distributed array: 9800 Bytes

662

Beginning pass 1

663

Begin loop over shells (erep, 1.+2. q.t.)

664

working on shell pair ( 0 0), 20.0% complete

665

working on shell pair ( 1 1), 40.0% complete

666

working on shell pair ( 2 1), 60.0% complete

667

working on shell pair ( 3 0), 80.0% complete

668

working on shell pair ( 3 2), 100.0% complete

669

End of loop over shells

670

Begin third q.t.

671

End of third q.t.

672

Begin fourth q.t.

673

End of fourth q.t.

674

Begin third and fourth q.b.t.

675

working on shell pair ( 0 0), 20.0% complete

676

working on shell pair ( 1 1), 40.0% complete

677

working on shell pair ( 2 1), 60.0% complete

678

working on shell pair ( 3 0), 80.0% complete

679

working on shell pair ( 3 2), 100.0% complete

680

End of third and fourth q.b.t.

681

Done with pass 1

682

683

Largest first order coefficients (unique):

684

1 -0.06367087 1 B 1 B -> 3 B 3 B (+-+-)

685

2 -0.04102349 3 A 3 A -> 4 A 4 A (+-+-)

686

3 0.04032414 3 A 1 B -> 4 A 3 B (+-+-)

687

4 -0.03220711 3 A 3 A -> 3 B 3 B (+-+-)

688

5 -0.02969912 1 B 1 B -> 4 A 4 A (+-+-)

689

6 -0.02772497 2 A 2 A -> 4 A 4 A (+-+-)

690

7 -0.02390095 1 B 2 A -> 3 B 4 A (+-+-)

691

8 0.02090227 3 A 1 B -> 3 B 4 A (+-+-)

692

9 0.02084208 3 A 2 A -> 4 A 4 A (+-+-)

693

10 -0.01942186 3 A 1 B -> 3 B 4 A (++++)

694

695

RHF energy [au]: -74.964482477843

696

MP2 correlation energy [au]: -0.041653832431

697

MP2 energy [au]: -75.006136310275

698

699

D1(MP2) = 0.00684862

700

S2 matrix 1-norm = 0.00714639

701

S2 matrix inf-norm = 0.00684206

702

S2 diagnostic = 0.00241141

703

704

Largest S2 values (unique determinants):

705

1 -0.00684206 3 A -> 4 A

706

2 0.00335344 1 B -> 3 B

707

3 -0.00029963 2 A -> 4 A

708

4 -0.00000470 1 A -> 4 A

709

5 0.00000000 2 A -> 3 B

710

6 0.00000000 2 B -> 3 B

711

7 -0.00000000 1 B -> 4 A

712

8 -0.00000000 3 A -> 3 B

713

9 0.00000000 1 A -> 3 B

714

10 0.00000000 2 B -> 4 A

715

716

D2(MP1) = 0.09118486

717

718

CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100

719

CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100

720

CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100

721

CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100

722

723

Total MP2 gradient [au]:

724

1 O 0.0000000000 0.0000000000 0.0000140351

725

2 H 0.0000126351 -0.0000000000 -0.0000070176

726

3 H -0.0000126351 0.0000000000 -0.0000070176

727

728

Max Gradient : 0.0000140351 0.0001000000 yes

729

Max Displacement : 0.0000301391 0.0001000000 yes

730

Gradient*Displace: 0.0000000009 0.0001000000 yes

731

732

All convergence criteria have been met.

733

The optimization has converged.

734

735

Value of the MolecularEnergy: -75.0061363103

736

737

MBPT2:

738

Function Parameters:

739

value_accuracy = 2.890555e-09 (1.000000e-06) (computed)

740

gradient_accuracy = 0.000000e+00 (4.289606e-07) (computed)

741

hessian_accuracy = 0.000000e+00 (1.000000e-04)

742

743

Molecular Coordinates:

744

IntMolecularCoor Parameters:

745

update_bmat = no

746

scale_bonds = 1

747

scale_bends = 1

748

scale_tors = 1

749

scale_outs = 1

750

symmetry_tolerance = 1.000000e-05

751

simple_tolerance = 1.000000e-03

752

coordinate_tolerance = 1.000000e-07

753

have_fixed_values = 0

754

max_update_steps = 100

755

max_update_disp = 0.500000

756

have_fixed_values = 0

757

758

Molecular formula: H2O

759

molecule<Molecule>: (

760

symmetry = c2

761

unit = "angstrom"

762

{ n atoms geometry }={

763

1 O [ -0.0000000000 0.0000000000 0.4464762200]

764

2 H [ 0.7606568324 -0.0000000000 -0.2232381100]

765

3 H [ -0.7606568324 -0.0000000000 -0.2232381100]

766

}

767

)

768

Atomic Masses:

769

15.99491 1.00783 1.00783

770

771

Bonds:

772

STRE s1 1.01347 1 2 O-H

773

STRE s2 1.01347 1 3 O-H

774

Bends:

775

BEND b1 97.27590 2 1 3 H-O-H

776

777

SymmMolecularCoor Parameters:

778

change_coordinates = no

779

transform_hessian = yes

780

max_kappa2 = 10.000000

781

782

GaussianBasisSet:

783

nbasis = 7

784

nshell = 4

785

nprim = 12

786

name = "STO-3G"

787

Reference Wavefunction:

788

Function Parameters:

789

value_accuracy = 2.890555e-11 (1.000000e-08) (computed)

790

gradient_accuracy = 0.000000e+00 (1.000000e-06)

791

hessian_accuracy = 0.000000e+00 (1.000000e-04)

792

793

Molecule:

794

Molecular formula: H2O

795

molecule<Molecule>: (

796

symmetry = c2

797

unit = "angstrom"

798

{ n atoms geometry }={

799

1 O [ -0.0000000000 0.0000000000 0.4464762200]

800

2 H [ 0.7606568324 -0.0000000000 -0.2232381100]

801

3 H [ -0.7606568324 -0.0000000000 -0.2232381100]

802

}

803

)

804

Atomic Masses:

805

15.99491 1.00783 1.00783

806

807

GaussianBasisSet:

808

nbasis = 7

809

nshell = 4

810

nprim = 12

811

name = "STO-3G"

812

SCF Parameters:

813

maxiter = 40

814

density_reset_frequency = 10

815

level_shift = 0.000000

816

817

CLSCF Parameters:

818

charge = 0

819

ndocc = 5

820

docc = [ 3 2 ]

821

822

823

The following keywords in "h2o_mp200sto3gc2opt.in" were ignored:

824

mpqc:mole:reference:guess_wavefunction:multiplicity

825

mpqc:mole:reference:multiplicity

826

827

CPU Wall

828

mpqc: 0.73 0.75

829

calc: 0.57 0.58

830

mp2-mem: 0.55 0.55

831

Laj: 0.02 0.04

832

make_gmat for Laj: 0.01 0.03

833

gmat: 0.01 0.03

834

Pab and Wab: 0.00 0.00

835

Pkj and Wkj: 0.01 0.01

836

make_gmat for Wkj: 0.01 0.01

837

gmat: 0.01 0.01

838

cphf: 0.04 0.04

839

gmat: 0.03 0.03

840

hcore contrib.: 0.03 0.02

841

mp2 passes: 0.06 0.08

842

1. q.b.t.: 0.00 0.00

843

2. q.b.t.: 0.00 0.00

844

3. q.t.: 0.01 0.00

845

3.qbt+4.qbt+non-sep contrib.: 0.02 0.04

846

4. q.t.: 0.00 0.00

847

Pab and Wab: 0.00 0.00

848

Pkj and Wkj: 0.01 0.00

849

Waj and Laj: 0.01 0.00

850

compute ecorr: 0.00 0.00

851

divide (ia|jb)'s: 0.00 0.00

852

erep+1.qt+2.qt: 0.01 0.04

853

overlap contrib.: 0.01 0.01

854

sep 2PDM contrib.: 0.04 0.03

855

vector: 0.17 0.16

856

density: 0.00 0.01

857

evals: 0.00 0.01

858

extrap: 0.06 0.02

859

fock: 0.05 0.07

860

accum: 0.00 0.00

861

ao_gmat: 0.03 0.03

862

start thread: 0.03 0.01

863

stop thread: 0.00 0.01

864

init pmax: 0.00 0.00

865

local data: 0.00 0.00

866

setup: 0.00 0.02

867

sum: 0.00 0.00

868

symm: 0.01 0.02

869

input: 0.16 0.17

870

vector: 0.03 0.03

871

density: 0.01 0.00

872

evals: 0.00 0.00

873

extrap: 0.01 0.00

874

fock: 0.00 0.02

875

accum: 0.00 0.00

876

ao_gmat: 0.00 0.01

877

start thread: 0.00 0.00

878

stop thread: 0.00 0.00

879

init pmax: 0.00 0.00

880

local data: 0.00 0.00

881

setup: 0.00 0.00

882

sum: 0.00 0.00

883

symm: 0.00 0.01

884

885

End Time: Sat Apr 6 13:34:14 2002

886