MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n102 Start Time: Sun Jan 9 18:48:51 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/3-21g.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 0 1 2 ] nbasis = 11 CLSCF::init: total charge = 0 docc = [ 5 0 1 2 ] nbasis = 17 Molecular formula H2Si MPQC options: matrixkit = filename = basis2_sih2scf321gc2v restart_file = basis2_sih2scf321gc2v.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 = 20532 bytes integral cache = 31977020 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 20487 bytes integral cache = 31978457 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 6 0 2 3 Maximum orthogonalization residual = 1.80389 Minimum orthogonalization residual = 0.330238 nuclear repulsion energy = 10.0729498809 2796 integrals iter 1 energy = -286.3674397399 delta = 6.84097e-01 2787 integrals iter 2 energy = -286.6597972932 delta = 1.78080e-01 2797 integrals iter 3 energy = -286.6643664327 delta = 2.27757e-02 2795 integrals iter 4 energy = -286.6644994187 delta = 4.95268e-03 2797 integrals iter 5 energy = -286.6645049747 delta = 9.45339e-04 2771 integrals iter 6 energy = -286.6645050715 delta = 1.07830e-04 2797 integrals iter 7 energy = -286.6645050354 delta = 6.79645e-06 HOMO is 5 A1 = -0.228843 LUMO is 2 B1 = 0.220710 total scf energy = -286.6645050354 Projecting the guess density. The number of electrons in the guess density = 16 Using symmetric orthogonalization. n(basis): 9 0 3 5 Maximum orthogonalization residual = 3.16217 Minimum orthogonalization residual = 0.0502553 The number of electrons in the projected density = 15.9633 nuclear repulsion energy = 10.0729498809 11244 integrals iter 1 energy = -288.3325938229 delta = 4.04237e-01 11277 integrals iter 2 energy = -288.4802425877 delta = 8.20368e-02 11176 integrals iter 3 energy = -288.4836960224 delta = 1.04272e-02 11284 integrals iter 4 energy = -288.4839338956 delta = 3.79066e-03 11236 integrals iter 5 energy = -288.4839450949 delta = 9.95412e-04 11286 integrals iter 6 energy = -288.4839451368 delta = 9.04326e-05 11183 integrals iter 7 energy = -288.4839451408 delta = 1.48931e-05 11286 integrals iter 8 energy = -288.4839451403 delta = 2.55301e-06 11182 integrals iter 9 energy = -288.4839451404 delta = 4.52210e-07 11286 integrals iter 10 energy = -288.4839451403 delta = 4.34554e-08 HOMO is 5 A1 = -0.331690 LUMO is 2 B1 = 0.005207 total scf energy = -288.4839451403 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Si -0.0000000000 0.0000000000 -0.0100805395 2 H 0.0000000000 0.0058130381 0.0050402697 3 H 0.0000000000 -0.0058130381 0.0050402697 Value of the MolecularEnergy: -288.4839451403 Gradient of the MolecularEnergy: 1 -0.0101241646 2 -0.0040522894 Function Parameters: value_accuracy = 3.832763e-09 (1.000000e-08) (computed) gradient_accuracy = 3.832763e-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: H2Si molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 Si [ 0.0000000000 0.0000000000 0.0200000000] 2 H [ 0.0000000000 -1.1000000000 -1.0100000000] 3 H [ 0.0000000000 1.1000000000 -1.0100000000] } ) Atomic Masses: 27.97693 1.00783 1.00783 Bonds: STRE s1 1.50695 1 2 Si-H STRE s2 1.50695 1 3 Si-H Bends: BEND b1 93.76456 2 1 3 H-Si-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 17 nshell = 8 nprim = 15 name = "3-21G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 Si 0.652415 5.672210 7.675376 2 H -0.326207 1.326207 3 H -0.326207 1.326207 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 8 docc = [ 5 0 1 2 ] The following keywords in "basis2_sih2scf321gc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.18 0.18 NAO: 0.01 0.01 calc: 0.12 0.12 compute gradient: 0.02 0.02 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.02 0.01 contribution: 0.01 0.01 start thread: 0.01 0.01 stop thread: 0.00 0.00 setup: 0.01 0.01 vector: 0.10 0.10 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.01 0.01 fock: 0.03 0.04 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.01 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: 0.01 0.01 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.02 0.02 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.01 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 0.01 input: 0.05 0.05 End Time: Sun Jan 9 18:48:51 2005