MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n89 Start Time: Sun Jan 9 18:46:23 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 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/aug-cc-pvqz.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 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 = 15938 bytes integral cache = 31983614 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 symmetric orthogonalization. n(basis): 61 27 49 35 Maximum orthogonalization residual = 7.77278 Minimum orthogonalization residual = 8.40755e-05 The number of electrons in the projected density = 9.99692 docc = [ 3 0 1 1 ] nbasis = 172 Molecular formula H2O MPQC options: matrixkit = filename = basis1_h2oscfaugccpvqzc2v restart_file = basis1_h2oscfaugccpvqzc2v.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 = 3587440 bytes integral cache = 28174512 bytes nuclear repulsion energy = 9.2104861547 61554649 integrals iter 1 energy = -75.7234434420 delta = 2.35600e-02 61570142 integrals iter 2 energy = -76.0477685560 delta = 8.33553e-03 61566560 integrals iter 3 energy = -76.0625331812 delta = 1.37270e-03 61570371 integrals iter 4 energy = -76.0652859225 delta = 5.14985e-04 61563803 integrals iter 5 energy = -76.0655691504 delta = 8.77746e-05 61568120 integrals iter 6 energy = -76.0658411517 delta = 1.80039e-04 61570388 integrals iter 7 energy = -76.0658495283 delta = 2.24432e-05 61563762 integrals iter 8 energy = -76.0658501285 delta = 7.03954e-06 61570389 integrals iter 9 energy = -76.0658501446 delta = 1.25366e-06 61569439 integrals iter 10 energy = -76.0658501466 delta = 4.90799e-07 61570389 integrals iter 11 energy = -76.0658501466 delta = 6.81235e-08 61569232 integrals iter 12 energy = -76.0658501466 delta = 1.33282e-08 HOMO is 1 B2 = -0.509208 LUMO is 4 A1 = 0.027241 total scf energy = -76.0658501466 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0106134821 2 H 0.0181927162 0.0000000000 -0.0053067410 3 H -0.0181927162 -0.0000000000 -0.0053067410 Value of the MolecularEnergy: -76.0658501466 Gradient of the MolecularEnergy: 1 -0.0120285200 2 0.0249184277 Function Parameters: value_accuracy = 3.447142e-09 (1.000000e-08) (computed) gradient_accuracy = 3.447142e-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 = 172 nshell = 47 nprim = 61 name = "aug-cc-pVQZ" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) 1 O -0.940516 3.734270 5.186962 0.017556 0.001320 0.000408 2 H 0.470258 0.525895 0.002206 0.001272 0.000369 3 H 0.470258 0.525895 0.002206 0.001272 0.000369 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 "basis1_h2oscfaugccpvqzc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 231.50 231.51 NAO: 0.46 0.45 calc: 230.69 230.69 compute gradient: 55.74 55.74 nuc rep: 0.00 0.00 one electron gradient: 0.65 0.66 overlap gradient: 0.19 0.19 two electron gradient: 54.90 54.90 contribution: 53.21 53.21 start thread: 53.20 53.20 stop thread: 0.00 0.00 setup: 1.69 1.69 vector: 174.95 174.94 density: 0.02 0.02 evals: 0.07 0.09 extrap: 0.08 0.07 fock: 174.60 174.58 accum: 0.00 0.00 ao_gmat: 173.46 173.45 start thread: 173.46 173.45 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.12 0.11 setup: 0.39 0.41 sum: 0.00 0.00 symm: 0.56 0.53 input: 0.35 0.36 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.00 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: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.00 End Time: Sun Jan 9 18:50:14 2005