MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n66 Start Time: Sun Jan 9 18:52:22 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. Molecule: setting point group to d2h WARNING: two unbound groups of atoms consider using extra_bonds input adding bond between 1 and 2 IntCoorGen: generated 1 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 0 coordinates found 1 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/6-31gS.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): 1 0 0 0 0 1 0 0 Maximum orthogonalization residual = 1.66644 Minimum orthogonalization residual = 0.333559 docc = [ 1 0 0 0 0 0 0 0 ] nbasis = 2 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 2107 bytes integral cache = 31997845 bytes nuclear repulsion energy = 0.7249326630 4 integrals iter 1 energy = -1.1171952289 delta = 6.92914e-01 4 integrals iter 2 energy = -1.1171952289 delta = 0.00000e+00 HOMO is 1 Ag = -0.582729 LUMO is 1 B1u = 0.681615 total scf energy = -1.1171952289 Projecting the guess density. The number of electrons in the guess density = 2 Using symmetric orthogonalization. n(basis): 2 0 0 0 0 2 0 0 Maximum orthogonalization residual = 2.84834 Minimum orthogonalization residual = 0.0941708 The number of electrons in the projected density = 1.9994 docc = [ 1 0 0 0 0 0 0 0 ] nbasis = 4 Molecular formula H2 MPQC options: matrixkit = filename = dft_h2hfs631gsauto restart_file = dft_h2hfs631gsauto.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 = 3698 bytes integral cache = 31996142 bytes nuclear repulsion energy = 0.7249326630 31 integrals Total integration points = 2686 Integrated electron density error = -0.000001104461 iter 1 energy = -1.0320636734 delta = 2.08256e-01 31 integrals Total integration points = 7430 Integrated electron density error = 0.000004156597 iter 2 energy = -1.0375253757 delta = 5.05111e-02 31 integrals Total integration points = 7430 Integrated electron density error = 0.000004380720 iter 3 energy = -1.0379780892 delta = 1.08911e-02 31 integrals Total integration points = 30362 Integrated electron density error = 0.000000000358 iter 4 energy = -1.0379747303 delta = 9.85920e-05 31 integrals Total integration points = 30362 Integrated electron density error = 0.000000000409 iter 5 energy = -1.0379747303 delta = 2.79371e-06 31 integrals Total integration points = 30362 Integrated electron density error = 0.000000000412 iter 6 energy = -1.0379747303 delta = 7.52503e-08 HOMO is 1 Ag = -0.330015 LUMO is 1 B1u = 0.118613 total scf energy = -1.0379747303 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 30362 Integrated electron density error = -0.000000000813 Total Gradient: 1 H 0.0000000000 0.0000000000 -0.0355782233 2 H -0.0000000000 -0.0000000000 0.0355782233 Value of the MolecularEnergy: -1.0379747303 Gradient of the MolecularEnergy: 1 -0.0355782233 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 5.642650e-11 (1.000000e-08) (computed) gradient_accuracy = 5.642650e-09 (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: H2 molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 H [ 0.0000000000 0.0000000000 0.3649837261] 2 H [ 0.0000000000 0.0000000000 -0.3649837261] } ) Atomic Masses: 1.00783 1.00783 Bonds: STRE s1 0.72997 1 2 H-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 4 nshell = 4 nprim = 8 name = "6-31G*" Natural Population Analysis: n atom charge ne(S) 1 H 0.000000 1.000000 2 H 0.000000 1.000000 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 1 docc = [ 1 0 0 0 0 0 0 0 ] Functional: Standard Density Functional: HFS Sum of Functionals: +1.0000000000000000 Object of type SlaterXFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed The following keywords in "dft_h2hfs631gsauto.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.54 0.53 NAO: 0.01 0.00 calc: 0.46 0.46 compute gradient: 0.15 0.15 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.15 0.15 grad: 0.15 0.15 integrate: 0.11 0.11 two-body: 0.00 0.00 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.00 0.00 vector: 0.31 0.31 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.26 0.26 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 0.26 0.24 local data: 0.00 0.00 setup: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 input: 0.07 0.07 vector: 0.00 0.00 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.00 0.00 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: 0.00 0.00 End Time: Sun Jan 9 18:52:22 2005