MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n104 Start Time: Sun Jan 9 18:48:03 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/6-311gS.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): 6 0 3 2 Maximum orthogonalization residual = 1.85534 Minimum orthogonalization residual = 0.317269 docc = [ 5 0 2 2 ] nbasis = 11 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 20487 bytes integral cache = 31978457 bytes nuclear repulsion energy = 13.1448202884 2797 integrals iter 1 energy = -394.0807044144 delta = 7.53776e-01 2795 integrals iter 2 energy = -394.3040167919 delta = 1.64378e-01 2797 integrals iter 3 energy = -394.3098964833 delta = 2.85771e-02 2796 integrals iter 4 energy = -394.3101780191 delta = 7.47406e-03 2797 integrals iter 5 energy = -394.3101840977 delta = 8.97384e-04 2796 integrals iter 6 energy = -394.3101841923 delta = 1.51716e-04 2797 integrals iter 7 energy = -394.3101842184 delta = 3.01669e-06 HOMO is 2 B2 = -0.277644 LUMO is 3 B1 = 0.498034 total scf energy = -394.3101842184 Projecting the guess density. The number of electrons in the guess density = 18 Using symmetric orthogonalization. n(basis): 16 1 9 6 Maximum orthogonalization residual = 4.29653 Minimum orthogonalization residual = 0.0266606 The number of electrons in the projected density = 17.9849 docc = [ 5 0 2 2 ] nbasis = 32 Molecular formula H2S MPQC options: matrixkit = filename = basis2_h2sscf6311gsc2v restart_file = basis2_h2sscf6311gsc2v.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 = 141835 bytes integral cache = 31849717 bytes nuclear repulsion energy = 13.1448202884 108472 integrals iter 1 energy = -398.1318830177 delta = 1.72650e-01 113895 integrals iter 2 energy = -398.6776577567 delta = 3.53550e-02 112525 integrals iter 3 energy = -398.6884632277 delta = 1.00834e-02 114183 integrals iter 4 energy = -398.6895297474 delta = 2.83844e-03 112154 integrals iter 5 energy = -398.6896575047 delta = 1.02204e-03 110349 integrals iter 6 energy = -398.6896743514 delta = 3.71661e-04 114304 integrals iter 7 energy = -398.6896758313 delta = 1.30822e-04 111631 integrals iter 8 energy = -398.6896758715 delta = 2.09127e-05 114304 integrals iter 9 energy = -398.6896758718 delta = 3.05776e-06 110321 integrals iter 10 energy = -398.6896758718 delta = 4.63837e-07 114304 integrals iter 11 energy = -398.6896758718 delta = 1.01197e-07 111179 integrals iter 12 energy = -398.6896758718 delta = 1.44671e-08 HOMO is 2 B2 = -0.384775 LUMO is 6 A1 = 0.131559 total scf energy = -398.6896758718 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 S 0.0000000000 0.0000000000 -0.0193659041 2 H -0.0035631658 -0.0000000000 0.0096829521 3 H 0.0035631658 -0.0000000000 0.0096829521 Value of the MolecularEnergy: -398.6896758718 Gradient of the MolecularEnergy: 1 -0.0164671298 2 0.0066214274 Function Parameters: value_accuracy = 2.315590e-09 (1.000000e-08) (computed) gradient_accuracy = 2.315590e-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: H2S molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 S [ 0.0000000000 0.0000000000 0.5802901601] 2 H [ 0.9900398836 0.0000000000 -0.2851450800] 3 H [ -0.9900398836 -0.0000000000 -0.2851450800] } ) Atomic Masses: 31.97207 1.00783 1.00783 Bonds: STRE s1 1.31497 1 2 S-H STRE s2 1.31497 1 3 S-H Bends: BEND b1 97.68387 2 1 3 H-S-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 32 nshell = 18 nprim = 33 name = "6-311G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 S -0.206382 5.728919 10.454177 0.023287 2 H 0.103191 0.896809 3 H 0.103191 0.896809 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 9 docc = [ 5 0 2 2 ] The following keywords in "basis2_h2sscf6311gsc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.56 0.56 NAO: 0.03 0.03 calc: 0.42 0.42 compute gradient: 0.11 0.12 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.01 two electron gradient: 0.10 0.10 contribution: 0.07 0.07 start thread: 0.07 0.07 stop thread: 0.00 0.00 setup: 0.03 0.02 vector: 0.31 0.31 density: 0.00 0.00 evals: 0.02 0.01 extrap: 0.01 0.01 fock: 0.26 0.27 accum: 0.00 0.00 ao_gmat: 0.19 0.21 start thread: 0.19 0.20 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.02 sum: 0.00 0.00 symm: 0.05 0.03 input: 0.11 0.11 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.03 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.01 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.00 sum: 0.00 0.00 symm: 0.01 0.01 End Time: Sun Jan 9 18:48:03 2005