MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:15:08 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/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 /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = clscf_h2ohfs6311gssc1 restart_file = clscf_h2ohfs6311gssc1.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 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.57922 max nsh/cell = 13 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.6468200575 delta = 7.47196e-01 733 integrals iter 2 energy = -74.9403205745 delta = 2.23216e-01 733 integrals iter 3 energy = -74.9595428818 delta = 6.69340e-02 733 integrals iter 4 energy = -74.9606520926 delta = 2.02576e-02 733 integrals iter 5 energy = -74.9607020706 delta = 4.09811e-03 733 integrals iter 6 energy = -74.9607024821 delta = 3.66040e-04 733 integrals iter 7 energy = -74.9607024827 delta = 1.47732e-05 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 The number of electrons in the projected density = 9.99139 nuclear repulsion energy = 9.1571164588 Total integration points = 4049 Integrated electron density error = -0.000222255377 iter 1 energy = -74.8325689898 delta = 9.87360e-02 Total integration points = 11317 Integrated electron density error = -0.000001895177 iter 2 energy = -75.1947457696 delta = 5.22300e-02 Total integration points = 11317 Integrated electron density error = -0.000011410119 iter 3 energy = -75.1639442632 delta = 1.98908e-02 Total integration points = 11317 Integrated electron density error = -0.000006135173 iter 4 energy = -75.2194680986 delta = 1.11172e-02 Total integration points = 46071 Integrated electron density error = 0.000000528599 iter 5 energy = -75.2196636123 delta = 6.05676e-04 Total integration points = 46071 Integrated electron density error = 0.000000528500 iter 6 energy = -75.2196729638 delta = 1.45393e-04 Total integration points = 46071 Integrated electron density error = 0.000000528387 iter 7 energy = -75.2196730886 delta = 1.65788e-05 Total integration points = 46071 Integrated electron density error = 0.000000528397 iter 8 energy = -75.2196730907 delta = 2.51257e-06 Total integration points = 46071 Integrated electron density error = 0.000000528397 iter 9 energy = -75.2196730907 delta = 3.13600e-07 Total integration points = 46071 Integrated electron density error = 0.000000528397 iter 10 energy = -75.2196730907 delta = 1.35716e-08 HOMO is 5 A = -0.188536 LUMO is 6 A = 0.045193 total scf energy = -75.2196730907 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.57922 max nsh/cell = 13 Total integration points = 46071 Integrated electron density error = 0.000000528627 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0350752245 2 H -0.0123601726 0.0000000000 0.0175376122 3 H 0.0123601726 -0.0000000000 0.0175376122 Value of the MolecularEnergy: -75.2196730907 Gradient of the MolecularEnergy: 1 0.0302516409 2 -0.0084991226 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 7.241767e-10 (1.000000e-08) (computed) gradient_accuracy = 7.241767e-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: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.904624 3.735527 5.162463 0.006634 2 H 0.452312 0.544659 0.003029 3 H 0.452312 0.544659 0.003029 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 5 ] Functional: Standard Density Functional: HFS Sum of Functionals: +1.0000000000000000 Object of type SlaterXFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed The following keywords in "clscf_h2ohfs6311gssc1.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 6.66 7.34 NAO: 0.01 0.01 calc: 6.51 7.18 compute gradient: 2.32 2.66 nuc rep: 0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.01 0.01 two electron gradient: 2.29 2.63 grad: 2.29 2.63 integrate: 1.81 2.11 two-body: 0.25 0.29 contribution: 0.15 0.19 start thread: 0.15 0.15 stop thread: 0.00 0.04 setup: 0.10 0.10 vector: 4.18 4.52 density: 0.00 0.00 evals: 0.01 0.02 extrap: 0.04 0.02 fock: 3.82 4.18 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 3.61 3.96 local data: 0.00 0.00 setup: 0.00 0.00 start thread: 0.20 0.19 stop thread: 0.00 0.03 sum: 0.00 0.00 symm: 0.01 0.00 vector: 0.03 0.02 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 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: 0.14 0.14 End Time: Sat Apr 6 13:15:15 2002