MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:35:56 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/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 /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.6468200575 delta = 7.47315e-01 565 integrals iter 2 energy = -74.9403205745 delta = 2.28186e-01 565 integrals iter 3 energy = -74.9595588694 delta = 6.73664e-02 565 integrals iter 4 energy = -74.9606496999 delta = 1.99313e-02 565 integrals iter 5 energy = -74.9607021286 delta = 4.63824e-03 565 integrals iter 6 energy = -74.9607024815 delta = 3.51696e-04 565 integrals iter 7 energy = -74.9607024827 delta = 2.28520e-05 HOMO is 1 B2 = -0.386942 LUMO is 4 A1 = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 10 1 5 3 Maximum orthogonalization residual = 4.65234 Minimum orthogonalization residual = 0.0224451 The number of electrons in the projected density = 9.95775 docc = [ 3 0 1 1 ] nbasis = 19 Molecular formula H2O MPQC options: matrixkit = filename = h2omp2_mp211631gsc2v restart_file = h2omp2_mp211631gsc2v.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no write_pdb = no print_mole = yes print_timings = yes Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 4712 Bytes Total memory used per node: 128504 Bytes Memory required for one pass: 128504 Bytes Minimum memory required: 51896 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax 1 0 19 8 6 nocc nvir nfzc nfzv 5 14 1 1 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 236328 bytes integral cache = 31760632 bytes nuclear repulsion energy = 9.1571164588 19108 integrals iter 1 energy = -75.8312052141 delta = 2.13006e-01 19108 integrals iter 2 energy = -75.9878207300 delta = 5.78322e-02 19108 integrals iter 3 energy = -76.0050760043 delta = 1.50303e-02 19108 integrals iter 4 energy = -76.0095370808 delta = 6.94368e-03 19108 integrals iter 5 energy = -76.0098496950 delta = 2.33236e-03 19108 integrals iter 6 energy = -76.0098614083 delta = 5.22468e-04 19108 integrals iter 7 energy = -76.0098615983 delta = 5.73966e-05 19108 integrals iter 8 energy = -76.0098616150 delta = 1.91130e-05 19108 integrals iter 9 energy = -76.0098616160 delta = 4.72657e-06 19108 integrals iter 10 energy = -76.0098616161 delta = 1.30723e-06 19108 integrals iter 11 energy = -76.0098616161 delta = 1.40231e-07 19108 integrals iter 12 energy = -76.0098616161 delta = 2.86889e-08 HOMO is 1 B2 = -0.495585 LUMO is 4 A1 = 0.210597 total scf energy = -76.0098616161 Memory used for integral intermediates: 236328 Bytes Memory used for integral storage: 15822296 Bytes Size of global distributed array: 57760 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 5.6% complete working on shell pair ( 1 1), 11.1% complete working on shell pair ( 2 1), 16.7% complete working on shell pair ( 3 0), 22.2% complete working on shell pair ( 3 2), 27.8% complete working on shell pair ( 4 0), 33.3% complete working on shell pair ( 4 2), 38.9% complete working on shell pair ( 4 4), 44.4% complete working on shell pair ( 5 1), 50.0% complete working on shell pair ( 5 3), 55.6% complete working on shell pair ( 5 5), 61.1% complete working on shell pair ( 6 1), 66.7% complete working on shell pair ( 6 3), 72.2% complete working on shell pair ( 6 5), 77.8% complete working on shell pair ( 7 0), 83.3% complete working on shell pair ( 7 2), 88.9% complete working on shell pair ( 7 4), 94.4% complete working on shell pair ( 7 6), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Largest first order coefficients (unique): 1 -0.04780278 1 B2 1 B2 -> 2 B2 2 B2 (+-+-) 2 -0.03776445 3 A1 3 A1 -> 6 A1 6 A1 (+-+-) 3 -0.03250484 1 B1 1 B1 -> 2 B1 2 B1 (+-+-) 4 -0.03197563 1 B2 3 A1 -> 2 B2 6 A1 (+-+-) 5 -0.02778214 1 B2 3 A1 -> 2 B2 6 A1 (++++) 6 -0.02666217 1 B2 1 B1 -> 2 B2 4 B1 (+-+-) 7 -0.02637247 1 B1 1 B1 -> 4 B1 4 B1 (+-+-) 8 -0.02546470 1 B2 1 B1 -> 2 B2 2 B1 (+-+-) 9 -0.02386922 3 A1 1 B1 -> 6 A1 4 B1 (+-+-) 10 -0.02362178 1 B1 1 B1 -> 3 B1 3 B1 (+-+-) RHF energy [au]: -76.009861616070 MP2 correlation energy [au]: -0.176527601495 MP2 energy [au]: -76.186389217565 Value of the MolecularEnergy: -76.1863892176 MBPT2: Function Parameters: value_accuracy = 3.736686e-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 = 19 nshell = 8 nprim = 19 name = "6-31G*" Reference Wavefunction: Function Parameters: value_accuracy = 3.736686e-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 = 19 nshell = 8 nprim = 19 name = "6-31G*" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] The following keywords in "h2omp2_mp211631gsc2v.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.42 0.42 calc: 0.24 0.22 mp2-mem: 0.24 0.22 mp2 passes: 0.06 0.05 3. q.t.: 0.00 0.00 4. q.t.: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.06 0.05 vector: 0.16 0.15 density: 0.00 0.00 evals: 0.02 0.01 extrap: 0.00 0.02 fock: 0.13 0.10 accum: 0.00 0.00 ao_gmat: 0.01 0.03 start thread: 0.01 0.03 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.03 sum: 0.00 0.00 symm: 0.11 0.04 input: 0.18 0.19 vector: 0.03 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.01 fock: 0.03 0.02 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 13:35:57 2002