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MPQC: Massively Parallel Quantum Chemistry
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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: Tue Aug 5 15:49:16 2003
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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 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 /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
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Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.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 = 3.50763
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Minimum orthogonalization residual = 0.0574104
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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 = 519368 bytes
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integral cache = 31478952 bytes
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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -75.6929826973 delta = 2.35942e-01
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iter 2 energy = -75.9969199201 delta = 5.90609e-02
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iter 3 energy = -76.0095041153 delta = 1.43489e-02
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iter 4 energy = -76.0104942081 delta = 5.95029e-03
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iter 5 energy = -76.0106554883 delta = 1.61684e-03
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iter 6 energy = -76.0106673002 delta = 6.25926e-04
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iter 7 energy = -76.0106682882 delta = 2.13656e-04
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iter 8 energy = -76.0106683083 delta = 3.37517e-05
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iter 9 energy = -76.0106683092 delta = 6.20338e-06
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iter 10 energy = -76.0106683092 delta = 1.59873e-06
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HOMO is 1 B2 = -0.504005
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LUMO is 4 A1 = 0.218660
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total scf energy = -76.0106683092
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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 symmetric orthogonalization.
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Maximum orthogonalization residual = 3.66509
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Minimum orthogonalization residual = 0.0352018
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The number of electrons in the projected density = 9.99253
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Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
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matrixkit = <ReplSCMatrixKit>
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filename = mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v
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restart_file = mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 1604320 bytes
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integral cache = 30390880 bytes
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nuclear repulsion energy = 9.1571164588
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iter 1 energy = -75.9894459794 delta = 1.63329e-01
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iter 2 energy = -76.0251605458 delta = 1.17686e-02
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iter 3 energy = -76.0258587095 delta = 1.94237e-03
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iter 4 energy = -76.0258857767 delta = 4.37784e-04
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iter 5 energy = -76.0258879700 delta = 1.05751e-04
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iter 6 energy = -76.0258882354 delta = 4.25530e-05
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iter 7 energy = -76.0258882399 delta = 5.95052e-06
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iter 8 energy = -76.0258882402 delta = 2.04017e-06
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iter 9 energy = -76.0258882403 delta = 3.87937e-07
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iter 10 energy = -76.0258882403 delta = 5.58911e-08
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iter 11 energy = -76.0258882403 delta = 1.32442e-08
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HOMO is 1 B2 = -0.491067
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LUMO is 4 A1 = 0.185922
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total scf energy = -76.0258882403
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Entered SBS A intermediates evaluator
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Memory available per node: 32000000 Bytes
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Static memory used per node: 1746496 Bytes
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Total memory used per node: 2117440 Bytes
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Memory required for one pass: 2117440 Bytes
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Minimum memory required: 1839232 Bytes
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npass rest nbasis nshell nfuncmax
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Memory used for integral storage: 1731520 Bytes
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Size of global distributed array: 221184 Bytes
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Will hold transformed integrals in memory
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Begin loop over shells (grt, 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 ( 3 0), 10.6% complete
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working on shell pair ( 4 2), 19.7% complete
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working on shell pair ( 5 3), 28.8% complete
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working on shell pair ( 6 3), 37.9% complete
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working on shell pair ( 7 2), 47.0% complete
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working on shell pair ( 8 0), 56.1% complete
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working on shell pair ( 8 6), 65.2% complete
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working on shell pair ( 9 3), 74.2% complete
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working on shell pair ( 9 9), 83.3% complete
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working on shell pair ( 10 5), 92.4% complete
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End of loop over shells
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Entered ABS A intermediates evaluator
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Memory available per node: 32000000 Bytes
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Static memory used per node: 1766664 Bytes
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Total memory used per node: 1966264 Bytes
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Memory required for one pass: 1966264 Bytes
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Minimum memory required: 1817944 Bytes
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npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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Using canonical orthogonalization.
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Maximum orthogonalization residual = 5.65442
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Minimum orthogonalization residual = 0.00288355
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Memory used for integral storage: 1738240 Bytes
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Size of global distributed array: 104960 Bytes
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Will hold transformed integrals in memory
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Begin loop over shells (grt, 1.+2. q.t.)
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working on shell pair ( 0 0), 0.5% complete
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working on shell pair ( 1 1), 10.1% complete
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working on shell pair ( 2 2), 19.7% complete
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working on shell pair ( 3 3), 29.3% complete
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working on shell pair ( 4 4), 38.9% complete
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working on shell pair ( 5 5), 48.5% complete
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working on shell pair ( 6 6), 58.1% complete
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working on shell pair ( 7 7), 67.7% complete
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working on shell pair ( 8 8), 77.3% complete
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working on shell pair ( 9 9), 86.9% complete
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working on shell pair ( 10 10), 96.5% complete
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End of loop over shells
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Basis Set completeness diagnostics:
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-Tr(V)/Tr(B) for alpha-alpha pairs: 0.089284
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-Tr(V)/Tr(B) for alpha-beta pairs: 0.161984
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Alpha-alpha MBPT2-R12/A pair energies:
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i j mp2(ij) r12(ij) mp2-r12(ij)
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----- ----- ------------ ------------ ------------
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2 1 -0.003960461 -0.001320330 -0.005280791
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3 1 -0.003747485 -0.001683595 -0.005431080
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3 2 -0.012542918 -0.001992856 -0.014535774
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4 1 -0.003902777 -0.002216150 -0.006118926
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4 2 -0.013243015 -0.002184662 -0.015427676
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4 3 -0.013233124 -0.002586589 -0.015819713
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Alpha-beta MBPT2-R12/A pair energies:
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i j mp2(ij) r12(ij) mp2-r12(ij)
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----- ----- ------------ ------------ ------------
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1 1 -0.008947046 -0.004152508 -0.013099554
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1 2 -0.007126329 -0.003853651 -0.010979980
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1 3 -0.005670300 -0.003889940 -0.009560240
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1 4 -0.005513297 -0.004666563 -0.010179860
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2 1 -0.007126329 -0.003853651 -0.010979980
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2 2 -0.019751020 -0.004663582 -0.024414602
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2 3 -0.009497153 -0.002305946 -0.011803099
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2 4 -0.007762950 -0.003392967 -0.011155917
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3 1 -0.005670300 -0.003889940 -0.009560240
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3 2 -0.009497153 -0.002305946 -0.011803099
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3 3 -0.017329041 -0.006957723 -0.024286764
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3 4 -0.008329162 -0.004363087 -0.012692249
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4 1 -0.005513297 -0.004666563 -0.010179860
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4 2 -0.007762950 -0.003392967 -0.011155917
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4 3 -0.008329162 -0.004363087 -0.012692249
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4 4 -0.016925640 -0.007869918 -0.024795558
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RHF energy [au]: -76.025888240260
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MP2 correlation energy [au]: -0.201380908046
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(MBPT2)-R12/ A correlation energy [au]: -0.080572222742
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MBPT2-R12/ A correlation energy [au]: -0.281953130788
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MBPT2-R12/ A energy [au]: -76.307841371048
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Value of the MolecularEnergy: -76.3078413710
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Standard Approximation: A
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Spin-adapted algorithm: false
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Transformed Integrals file: /tmp/r12ints.dat
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value_accuracy = 1.718623e-07 (1.000000e-06) (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 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 0.3693729440]
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2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
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15.99491 1.00783 1.00783
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STRE s1 0.96000 1 2 O-H
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STRE s2 0.96000 1 3 O-H
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BEND b1 109.50000 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 = 1.718623e-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 0.3693729440]
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2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
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15.99491 1.00783 1.00783
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density_reset_frequency = 10
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savestate_frequency = 1
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level_shift = 0.000000
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The following keywords in "mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.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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mp2-r12/a energy: 2.23 2.96
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mp2-r12/a pair energies: 0.00 0.00
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r12a-abs-mem: 0.79 0.80
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mp2-r12/a passes: 0.78 0.79
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MO ints store: 0.00 0.00
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grt+1.qt+2.qt: 0.77 0.78
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mp2-r12a intermeds: 0.00 0.00
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MO ints contraction: 0.00 0.00
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MO ints retrieve: 0.00 0.00
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r12a-sbs-mem: 0.38 0.39
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mp2-r12/a passes: 0.37 0.38
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MO ints store: 0.00 0.00
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compute emp2: 0.00 0.00
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grt+1.qt+2.qt: 0.37 0.38
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mp2-r12a intermeds: 0.01 0.00
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MO ints contraction: 0.00 0.00
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MO ints retrieve: 0.00 0.00
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start thread: 1.00 1.56
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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: 0.12 0.12
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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: Tue Aug 5 15:49:19 2003