MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: jpkenny@kenny-laptop Start Time: Wed Aug 3 10:26:53 2005 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 Initializing CCA framework with args: --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory Using IntegralV3 by default for molecular integrals evaluation Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/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/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v Using symmetric orthogonalization. n(basis): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v docc = [ 3 0 1 1 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = run/ccaintv3_scfsto3gc2varrayintv3 restart_file = run/ccaintv3_scfsto3gc2varrayintv3.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-06 nuclear repulsion energy = 9.1571164588 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv. Molecule: setting point group to c2v integral intermediate storage = 0 bytes integral cache = 31999552 bytes 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 Value of the MolecularEnergy: -74.9607024827 Function Parameters: value_accuracy = 1.572212e-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 Electronic basis: GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 O -0.404502 3.732558 4.671944 2 H 0.202251 0.797749 3 H 0.202251 0.797749 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 "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.in" were ignored: mpqc:mole:multiplicity CPU Wall mpqc: 1.41 1.79 NAO: 0.01 0.01 calc: 0.72 0.83 vector: 0.72 0.83 density: 0.00 0.00 evals: 0.02 0.02 extrap: 0.00 0.00 fock: 0.08 0.13 accum: 0.00 0.00 ao_gmat: 0.06 0.11 start thread: 0.06 0.11 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.68 0.95 End Time: Wed Aug 3 10:26:55 2005