MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n79 Start Time: Sun Jan 9 18:48:12 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 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/aug-cc-pvtz.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 3 0 0 0 ] nbasis = 6 CLSCF::init: total charge = 0 docc = [ 3 0 0 0 ] nbasis = 69 Molecular formula HB MPQC options: matrixkit = filename = basis1_bhscfaugccpvtzc2v restart_file = basis1_bhscfaugccpvtzc2v.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 = 749205 bytes integral cache = 31212155 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 12398 bytes integral cache = 31987266 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 1 1 Maximum orthogonalization residual = 1.70493 Minimum orthogonalization residual = 0.329033 nuclear repulsion energy = 2.1511270285 510 integrals iter 1 energy = -24.6609662633 delta = 6.84780e-01 510 integrals iter 2 energy = -24.7471567876 delta = 1.73042e-01 510 integrals iter 3 energy = -24.7526977429 delta = 5.60758e-02 510 integrals iter 4 energy = -24.7528249228 delta = 7.71668e-03 510 integrals iter 5 energy = -24.7528265558 delta = 9.69742e-04 510 integrals iter 6 energy = -24.7528265559 delta = 1.02427e-05 HOMO is 3 A1 = -0.246498 LUMO is 1 B1 = 0.269965 total scf energy = -24.7528265559 Projecting the guess density. The number of electrons in the guess density = 6 Using symmetric orthogonalization. n(basis): 30 7 16 16 Maximum orthogonalization residual = 5.01835 Minimum orthogonalization residual = 0.000447735 The number of electrons in the projected density = 5.99792 nuclear repulsion energy = 2.1511270285 3222102 integrals iter 1 energy = -25.0396250459 delta = 4.73528e-02 3222102 integrals iter 2 energy = -25.1261533628 delta = 1.31713e-02 3222102 integrals iter 3 energy = -25.1297166085 delta = 2.60764e-03 3222102 integrals iter 4 energy = -25.1301450385 delta = 8.90218e-04 3222102 integrals iter 5 energy = -25.1302167032 delta = 5.05631e-04 3222102 integrals iter 6 energy = -25.1302189300 delta = 1.01140e-04 3222102 integrals iter 7 energy = -25.1302189850 delta = 1.92243e-05 3222102 integrals iter 8 energy = -25.1302189876 delta = 3.70634e-06 3222102 integrals iter 9 energy = -25.1302189877 delta = 6.97896e-07 3222102 integrals iter 10 energy = -25.1302189877 delta = 7.68919e-08 HOMO is 3 A1 = -0.348075 LUMO is 1 B1 = 0.025379 total scf energy = -25.1302189877 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 B 0.0000000000 0.0000000000 -0.0034802296 2 H 0.0000000000 0.0000000000 0.0034802296 Value of the MolecularEnergy: -25.1302189877 Gradient of the MolecularEnergy: 1 0.0034802296 Function Parameters: value_accuracy = 6.301130e-09 (1.000000e-08) (computed) gradient_accuracy = 6.301130e-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: HB molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 B [ 0.0000000000 0.0000000000 0.0000000000] 2 H [ 0.0000000000 0.0000000000 1.2300000000] } ) Atomic Masses: 11.00931 1.00783 Bonds: STRE s1 1.23000 1 2 B-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 69 nshell = 22 nprim = 33 name = "aug-cc-pVTZ" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) 1 B 0.376288 3.813496 0.805759 0.004345 0.000112 2 H -0.376288 1.368739 0.006860 0.000690 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 3 docc = [ 3 0 0 0 ] The following keywords in "basis1_bhscfaugccpvtzc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 6.85 6.88 NAO: 0.07 0.07 calc: 6.72 6.73 compute gradient: 1.80 1.80 nuc rep: 0.00 0.00 one electron gradient: 0.04 0.04 overlap gradient: 0.02 0.02 two electron gradient: 1.74 1.74 contribution: 1.58 1.58 start thread: 1.58 1.58 stop thread: 0.00 0.00 setup: 0.16 0.16 vector: 4.92 4.92 density: 0.01 0.00 evals: 0.02 0.01 extrap: 0.00 0.02 fock: 4.78 4.79 accum: 0.00 0.00 ao_gmat: 4.60 4.61 start thread: 4.60 4.61 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.02 0.01 setup: 0.07 0.07 sum: 0.00 0.00 symm: 0.08 0.08 vector: 0.02 0.02 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.00 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: 0.00 0.00 input: 0.06 0.08 End Time: Sun Jan 9 18:48:19 2005