MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n70 Start Time: Sun Jan 9 18:47:25 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 4 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 1 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/6-311PPgSS.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): 3 0 0 0 0 2 1 1 Maximum orthogonalization residual = 1.78036 Minimum orthogonalization residual = 0.220063 docc = [ 2 0 0 0 0 1 0 0 ] 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 = 3.4600050896 565 integrals iter 1 energy = -15.5444771441 delta = 4.81608e-01 565 integrals iter 2 energy = -15.5609921596 delta = 5.17665e-02 565 integrals iter 3 energy = -15.5612747550 delta = 8.23412e-03 565 integrals iter 4 energy = -15.5612780248 delta = 1.04461e-03 565 integrals iter 5 energy = -15.5612780338 delta = 5.77150e-05 HOMO is 1 B1u = -0.427823 LUMO is 1 B2u = 0.211050 total scf energy = -15.5612780338 Projecting the guess density. The number of electrons in the guess density = 6 Using symmetric orthogonalization. n(basis): 12 1 2 2 0 9 5 5 Maximum orthogonalization residual = 5.84523 Minimum orthogonalization residual = 0.0029789 The number of electrons in the projected density = 5.99743 docc = [ 2 0 0 0 0 1 0 0 ] nbasis = 36 Molecular formula H2Be MPQC options: matrixkit = filename = basis1_beh2scf6311ppgssd2h restart_file = basis1_beh2scf6311ppgssd2h.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 = 138936 bytes integral cache = 31850408 bytes nuclear repulsion energy = 3.4600050896 148757 integrals iter 1 energy = -15.7450338651 delta = 5.18203e-02 150574 integrals iter 2 energy = -15.7693908651 delta = 8.77050e-03 150132 integrals iter 3 energy = -15.7699952746 delta = 1.91355e-03 150887 integrals iter 4 energy = -15.7700287730 delta = 6.91899e-04 150220 integrals iter 5 energy = -15.7700301488 delta = 2.15189e-04 150924 integrals iter 6 energy = -15.7700301531 delta = 1.74328e-05 150927 integrals iter 7 energy = -15.7700301531 delta = 6.35852e-07 149697 integrals iter 8 energy = -15.7700301531 delta = 1.07757e-07 150928 integrals iter 9 energy = -15.7700301531 delta = 1.53055e-08 HOMO is 1 B1u = -0.452961 LUMO is 1 B3u = 0.033667 total scf energy = -15.7700301531 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Be 0.0000000000 0.0000000000 0.0000000000 2 H 0.0000000000 0.0000000000 -0.0105867451 3 H 0.0000000000 0.0000000000 0.0105867451 Value of the MolecularEnergy: -15.7700301531 Gradient of the MolecularEnergy: 1 -0.0149719185 Function Parameters: value_accuracy = 3.453116e-10 (1.000000e-08) (computed) gradient_accuracy = 3.453116e-08 (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: H2Be molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 Be [ 0.0000000000 0.0000000000 0.0000000000] 2 H [ 0.0000000000 0.0000000000 1.3000000000] 3 H [ 0.0000000000 0.0000000000 -1.3000000000] } ) Atomic Masses: 9.01218 1.00783 1.00783 Bonds: STRE s1 1.30000 1 2 Be-H STRE s2 1.30000 1 3 Be-H Bends: LINIP b1 0.00000 2 1 3 H-Be-H LINOP b2 0.00000 2 1 3 H-Be-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 Be 1.228183 2.661566 0.110231 0.000020 2 H -0.614092 1.602256 0.011836 3 H -0.614092 1.602256 0.011836 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 3 docc = [ 2 0 0 0 0 1 0 0 ] The following keywords in "basis1_beh2scf6311ppgssd2h.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.57 0.57 NAO: 0.03 0.03 calc: 0.43 0.43 compute gradient: 0.15 0.15 nuc rep: 0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.01 0.01 two electron gradient: 0.12 0.12 contribution: 0.10 0.10 start thread: 0.10 0.10 stop thread: 0.00 0.00 setup: 0.02 0.02 vector: 0.28 0.28 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 0.26 0.25 accum: 0.00 0.00 ao_gmat: 0.14 0.15 start thread: 0.14 0.15 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.05 0.04 sum: 0.00 0.00 symm: 0.06 0.05 input: 0.11 0.11 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: 0.01 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sun Jan 9 18:47:26 2005