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 14:15:46 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/6-311PPgSS.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 = 1.91709 Minimum orthogonalization residual = 0.341238 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 = 9.2104861547 565 integrals iter 1 energy = -74.6502873692 delta = 7.46840e-01 565 integrals iter 2 energy = -74.9396377448 delta = 2.26644e-01 565 integrals iter 3 energy = -74.9587707069 delta = 6.77230e-02 565 integrals iter 4 energy = -74.9598296477 delta = 1.97077e-02 565 integrals iter 5 energy = -74.9598805126 delta = 4.60729e-03 565 integrals iter 6 energy = -74.9598807963 delta = 3.15131e-04 565 integrals iter 7 energy = -74.9598807973 delta = 2.01451e-05 HOMO is 1 B2 = -0.387218 LUMO is 4 A1 = 0.598273 total scf energy = -74.9598807973 Projecting the guess density. The number of electrons in the guess density = 10 Using canonical orthogonalization. n(SO): 17 2 11 6 Maximum orthogonalization residual = 6.20016 Minimum orthogonalization residual = 0.00374859 The number of electrons in the projected density = 9.99429 docc = [ 3 0 1 1 ] nbasis = 36 Molecular formula H2O MPQC options: matrixkit = filename = orthog_h2oscf6311ppgssc2vt0can restart_file = orthog_h2oscf6311ppgssc2vt0can.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 277872 bytes integral cache = 31711472 bytes nuclear repulsion energy = 9.2104861547 150928 integrals iter 1 energy = -75.7439939135 delta = 8.44091e-02 150928 integrals iter 2 energy = -76.0353464934 delta = 2.76627e-02 150928 integrals iter 3 energy = -76.0499225462 delta = 6.20417e-03 150928 integrals iter 4 energy = -76.0521056651 delta = 2.07850e-03 150928 integrals iter 5 energy = -76.0525719318 delta = 9.07125e-04 150928 integrals iter 6 energy = -76.0526768733 delta = 6.42400e-04 150928 integrals iter 7 energy = -76.0526778700 delta = 4.64136e-05 150928 integrals iter 8 energy = -76.0526780059 delta = 1.97524e-05 150928 integrals iter 9 energy = -76.0526780125 delta = 3.92090e-06 150928 integrals iter 10 energy = -76.0526780126 delta = 6.85857e-07 150928 integrals iter 11 energy = -76.0526780126 delta = 1.14806e-07 150928 integrals iter 12 energy = -76.0526780126 delta = 7.00417e-08 HOMO is 1 B2 = -0.508797 LUMO is 4 A1 = 0.043753 total scf energy = -76.0526780126 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0090643185 2 H 0.0169426820 -0.0000000000 -0.0045321592 3 H -0.0169426820 -0.0000000000 -0.0045321592 Value of the MolecularEnergy: -76.0526780126 Gradient of the MolecularEnergy: 1 -0.0105550690 2 0.0234475025 Function Parameters: value_accuracy = 6.438638e-09 (1.000000e-08) (computed) gradient_accuracy = 6.438638e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 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 0.3700000000] 2 H [ 0.7800000000 0.0000000000 -0.1800000000] 3 H [ -0.7800000000 -0.0000000000 -0.1800000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.95441 1 2 O-H STRE s2 0.95441 1 3 O-H Bends: BEND b1 109.62251 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 36 nshell = 16 nprim = 27 name = "6-311++G**" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.927698 3.734502 5.185760 0.007435 2 H 0.463849 0.533199 0.002952 3 H 0.463849 0.533199 0.002952 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] The following keywords in "orthog_h2oscf6311ppgssc2vt0can.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 1.04 1.06 NAO: 0.04 0.04 calc: 0.79 0.81 compute gradient: 0.31 0.34 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 0.27 0.29 contribution: 0.15 0.17 start thread: 0.14 0.14 stop thread: 0.00 0.03 setup: 0.12 0.12 vector: 0.48 0.47 density: 0.00 0.01 evals: 0.01 0.01 extrap: 0.02 0.02 fock: 0.41 0.41 accum: 0.00 0.00 ao_gmat: 0.26 0.27 start thread: 0.26 0.25 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.01 0.00 setup: 0.06 0.06 sum: 0.00 0.00 symm: 0.08 0.07 input: 0.20 0.20 vector: 0.03 0.04 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.01 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.00 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: 0.00 0.01 End Time: Sat Apr 6 14:15:47 2002