MPQC: Massively Parallel Quantum Chemistry Version 2.2.0-alpha Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Tue Aug 5 15:49:25 2003 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/src/SC/lib/atominfo.kv. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv. Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 8 0 4 2 Maximum orthogonalization residual = 3.50763 Minimum orthogonalization residual = 0.0574104 docc = [ 3 0 1 1 ] nbasis = 14 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 519368 bytes integral cache = 31478952 bytes nuclear repulsion energy = 9.1571164588 4284 integrals iter 1 energy = -75.6929826973 delta = 2.35942e-01 4284 integrals iter 2 energy = -75.9969199201 delta = 5.90609e-02 4284 integrals iter 3 energy = -76.0095041153 delta = 1.43489e-02 4284 integrals iter 4 energy = -76.0104942081 delta = 5.95029e-03 4284 integrals iter 5 energy = -76.0106554883 delta = 1.61684e-03 4284 integrals iter 6 energy = -76.0106673002 delta = 6.25926e-04 4284 integrals iter 7 energy = -76.0106682882 delta = 2.13656e-04 4284 integrals iter 8 energy = -76.0106683083 delta = 3.37517e-05 4284 integrals iter 9 energy = -76.0106683092 delta = 6.20338e-06 4284 integrals iter 10 energy = -76.0106683092 delta = 1.59873e-06 HOMO is 1 B2 = -0.504005 LUMO is 4 A1 = 0.218660 total scf energy = -76.0106683092 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 11 2 7 4 Maximum orthogonalization residual = 3.66509 Minimum orthogonalization residual = 0.0352018 The number of electrons in the projected density = 9.99253 docc = [ 3 0 1 1 ] nbasis = 24 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv. Molecular formula H2O MPQC options: matrixkit = filename = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v restart_file = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 1604320 bytes integral cache = 30390880 bytes nuclear repulsion energy = 9.1571164588 31972 integrals iter 1 energy = -75.9894459794 delta = 1.63329e-01 31972 integrals iter 2 energy = -76.0251605458 delta = 1.17686e-02 31972 integrals iter 3 energy = -76.0258587095 delta = 1.94237e-03 31972 integrals iter 4 energy = -76.0258857767 delta = 4.37784e-04 31972 integrals iter 5 energy = -76.0258879700 delta = 1.05751e-04 31972 integrals iter 6 energy = -76.0258882354 delta = 4.25530e-05 31972 integrals iter 7 energy = -76.0258882399 delta = 5.95052e-06 31972 integrals iter 8 energy = -76.0258882402 delta = 2.04017e-06 31972 integrals iter 9 energy = -76.0258882403 delta = 3.87937e-07 31972 integrals iter 10 energy = -76.0258882403 delta = 5.58911e-08 31972 integrals iter 11 energy = -76.0258882403 delta = 1.32442e-08 HOMO is 1 B2 = -0.491067 LUMO is 4 A1 = 0.185922 total scf energy = -76.0258882403 Entered SBS A intermediates evaluator nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1746496 Bytes Total memory used per node: 2117440 Bytes Memory required for one pass: 2117440 Bytes Minimum memory required: 1839232 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 24 11 5 nocc nvir nfzc nfzv 5 19 1 0 Memory used for integral storage: 1731520 Bytes Size of global distributed array: 221184 Bytes Will hold transformed integrals in memory Beginning pass 1 Begin loop over shells (grt, 1.+2. q.t.) working on shell pair ( 0 0), 1.5% complete working on shell pair ( 3 0), 10.6% complete working on shell pair ( 4 2), 19.7% complete working on shell pair ( 5 3), 28.8% complete working on shell pair ( 6 3), 37.9% complete working on shell pair ( 7 2), 47.0% complete working on shell pair ( 8 0), 56.1% complete working on shell pair ( 8 6), 65.2% complete working on shell pair ( 9 3), 74.2% complete working on shell pair ( 9 9), 83.3% complete working on shell pair ( 10 5), 92.4% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Entered ABS A intermediates evaluator nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1766664 Bytes Total memory used per node: 1966264 Bytes Memory required for one pass: 1966264 Bytes Minimum memory required: 1817944 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS) 1 0 24 11 5 41 18 5 nocc nvir nfzc nfzv 5 19 1 0 Using canonical orthogonalization. n(basis): 18 4 12 7 Maximum orthogonalization residual = 5.65442 Minimum orthogonalization residual = 0.00288355 Memory used for integral storage: 1738240 Bytes Size of global distributed array: 104960 Bytes Will hold transformed integrals in memory Beginning pass 1 Begin loop over shells (grt, 1.+2. q.t.) working on shell pair ( 0 0), 0.5% complete working on shell pair ( 1 1), 10.1% complete working on shell pair ( 2 2), 19.7% complete working on shell pair ( 3 3), 29.3% complete working on shell pair ( 4 4), 38.9% complete working on shell pair ( 5 5), 48.5% complete working on shell pair ( 6 6), 58.1% complete working on shell pair ( 7 7), 67.7% complete working on shell pair ( 8 8), 77.3% complete working on shell pair ( 9 9), 86.9% complete working on shell pair ( 10 10), 96.5% complete End of loop over shells Begin fourth q.t. End of fourth q.t. Basis Set completeness diagnostics: -Tr(V)/Tr(B) for alpha-alpha pairs: 0.089284 -Tr(V)/Tr(B) for alpha-beta pairs: 0.161984 Alpha-alpha MBPT2-R12/A pair energies: i j mp2(ij) r12(ij) mp2-r12(ij) ----- ----- ------------ ------------ ------------ 2 1 -0.003960461 -0.001320330 -0.005280791 3 1 -0.003747485 -0.001683595 -0.005431080 3 2 -0.012542918 -0.001992856 -0.014535774 4 1 -0.003902777 -0.002216150 -0.006118926 4 2 -0.013243015 -0.002184662 -0.015427676 4 3 -0.013233124 -0.002586589 -0.015819713 Alpha-beta MBPT2-R12/A pair energies: i j mp2(ij) r12(ij) mp2-r12(ij) ----- ----- ------------ ------------ ------------ 1 1 -0.008947046 -0.004152508 -0.013099554 1 2 -0.007126329 -0.003853651 -0.010979980 1 3 -0.005670300 -0.003889940 -0.009560240 1 4 -0.005513297 -0.004666563 -0.010179860 2 1 -0.007126329 -0.003853651 -0.010979980 2 2 -0.019751020 -0.004663582 -0.024414602 2 3 -0.009497153 -0.002305946 -0.011803099 2 4 -0.007762950 -0.003392967 -0.011155917 3 1 -0.005670300 -0.003889940 -0.009560240 3 2 -0.009497153 -0.002305946 -0.011803099 3 3 -0.017329041 -0.006957723 -0.024286764 3 4 -0.008329162 -0.004363087 -0.012692249 4 1 -0.005513297 -0.004666563 -0.010179860 4 2 -0.007762950 -0.003392967 -0.011155917 4 3 -0.008329162 -0.004363087 -0.012692249 4 4 -0.016925640 -0.007869918 -0.024795558 RHF energy [au]: -76.025888240260 MP2 correlation energy [au]: -0.201380908046 (MBPT2)-R12/ A correlation energy [au]: -0.080572222742 MBPT2-R12/ A correlation energy [au]: -0.281953130788 MBPT2-R12/ A energy [au]: -76.307841371048 Alpha-alpha MBPT2-R12/A' pair energies: i j mp2(ij) r12(ij) mp2-r12(ij) ----- ----- ------------ ------------ ------------ 2 1 -0.003960461 -0.001317756 -0.005278217 3 1 -0.003747485 -0.001683595 -0.005431080 3 2 -0.012542918 -0.001994326 -0.014537244 4 1 -0.003902777 -0.002216166 -0.006118943 4 2 -0.013243015 -0.002184662 -0.015427676 4 3 -0.013233124 -0.002589307 -0.015822431 Alpha-beta MBPT2-R12/A' pair energies: i j mp2(ij) r12(ij) mp2-r12(ij) ----- ----- ------------ ------------ ------------ 1 1 -0.008947046 -0.003809393 -0.012756439 1 2 -0.007126329 -0.003853955 -0.010980284 1 3 -0.005670300 -0.003876967 -0.009547267 1 4 -0.005513297 -0.004667061 -0.010180358 2 1 -0.007126329 -0.003853955 -0.010980284 2 2 -0.019751020 -0.004726766 -0.024477786 2 3 -0.009497153 -0.002310632 -0.011807785 2 4 -0.007762950 -0.003392967 -0.011155917 3 1 -0.005670300 -0.003876967 -0.009547267 3 2 -0.009497153 -0.002310632 -0.011807785 3 3 -0.017329041 -0.007039993 -0.024369033 3 4 -0.008329162 -0.004363060 -0.012692222 4 1 -0.005513297 -0.004667061 -0.010180358 4 2 -0.007762950 -0.003392967 -0.011155917 4 3 -0.008329162 -0.004363060 -0.012692222 4 4 -0.016925640 -0.007956595 -0.024882235 RHF energy [au]: -76.025888240260 MP2 correlation energy [au]: -0.201380908046 (MBPT2)-R12/A' correlation energy [au]: -0.080447844585 MBPT2-R12/A' correlation energy [au]: -0.281828752630 MBPT2-R12/A' energy [au]: -76.307716992891 Value of the MolecularEnergy: -76.3077169929 MBPT2_R12: Standard Approximation: A' Spin-adapted algorithm: false Transformed Integrals file: /tmp/r12ints.dat Auxiliary Basis: GaussianBasisSet: nbasis = 41 nshell = 18 nprim = 31 name = "aug-cc-pVDZ" MBPT2: Function Parameters: value_accuracy = 1.718623e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 24 nshell = 11 nprim = 24 name = "cc-pVDZ" Reference Wavefunction: Function Parameters: value_accuracy = 1.718623e-09 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 24 nshell = 11 nprim = 24 name = "cc-pVDZ" SCF Parameters: maxiter = 40 density_reset_frequency = 10 savestate_iter = 0 savestate_frequency = 1 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] The following keywords in "mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 2.53 2.57 calc: 2.27 2.32 mp2-r12/a energy: 2.27 2.31 mp2-r12/a pair energies: 0.00 0.00 mp2-r12/a' pair energies: 0.01 0.01 r12a-abs-mem: 0.78 0.79 mp2-r12/a passes: 0.77 0.78 4. q.t.: 0.00 0.00 MO ints store: 0.00 0.00 grt+1.qt+2.qt: 0.77 0.78 mp2-r12a intermeds: 0.00 0.00 MO ints contraction: 0.00 0.00 MO ints retrieve: 0.00 0.00 r12a-sbs-mem: 0.38 0.38 mp2-r12/a passes: 0.37 0.37 3. q.t.: 0.00 0.00 4. q.t.: 0.00 0.00 MO ints store: 0.00 0.00 compute emp2: 0.00 0.00 grt+1.qt+2.qt: 0.37 0.37 mp2-r12a intermeds: 0.01 0.00 MO ints contraction: 0.01 0.00 MO ints retrieve: 0.00 0.00 vector: 1.10 1.13 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 1.09 1.11 accum: 0.00 0.00 ao_gmat: 1.05 1.07 start thread: 1.04 1.07 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.02 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.26 0.26 vector: 0.16 0.16 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.15 0.15 accum: 0.00 0.00 ao_gmat: 0.13 0.13 start thread: 0.13 0.13 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.01 0.01 End Time: Tue Aug 5 15:49:28 2003