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 14:03:53 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. 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 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.91709 Minimum orthogonalization residual = 0.341238 docc = [ 3 0 1 1 ] 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 = 31876 bytes integral cache = 7967676 bytes nuclear repulsion energy = 9.2104861547 565 integrals iter 1 energy = -74.6502873692 delta = 7.46840e-01 565 integrals iter 2 energy = -74.9396377448 delta = 2.26644e-01 565 integrals iter 3 energy = -74.9587707069 delta = 6.77230e-02 565 integrals iter 4 energy = -74.9598296477 delta = 1.97077e-02 565 integrals iter 5 energy = -74.9598805126 delta = 4.60729e-03 565 integrals iter 6 energy = -74.9598807963 delta = 3.15131e-04 565 integrals iter 7 energy = -74.9598807973 delta = 2.01451e-05 HOMO is 1 B2 = -0.387218 LUMO is 4 A1 = 0.598273 total scf energy = -74.9598807973 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 14 2 9 5 Maximum orthogonalization residual = 4.47996 Minimum orthogonalization residual = 0.0185137 The number of electrons in the projected density = 9.99141 docc = [ 3 0 1 1 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = methods_clks_lsdax restart_file = methods_clks_lsdax.ckpt restart = yes 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 = 1.57949 max nsh/cell = 13 integral intermediate storage = 260598 bytes integral cache = 15731962 bytes nuclear repulsion energy = 9.2104861547 Total integration points = 4049 Integrated electron density error = -0.000245176044 iter 1 energy = -74.8308521799 delta = 9.87174e-02 Total integration points = 11317 Integrated electron density error = -0.000003149062 iter 2 energy = -75.1942166389 delta = 5.22679e-02 Total integration points = 11317 Integrated electron density error = -0.000012627139 iter 3 energy = -75.1644088323 delta = 1.98141e-02 Total integration points = 11317 Integrated electron density error = -0.000007333794 iter 4 energy = -75.2189545619 delta = 1.10224e-02 Total integration points = 46071 Integrated electron density error = 0.000000604512 iter 5 energy = -75.2191475775 delta = 6.14679e-04 Total integration points = 46071 Integrated electron density error = 0.000000604391 iter 6 energy = -75.2191570220 delta = 1.48980e-04 Total integration points = 46071 Integrated electron density error = 0.000000604277 iter 7 energy = -75.2191571413 delta = 1.63231e-05 Total integration points = 46071 Integrated electron density error = 0.000000604286 iter 8 energy = -75.2191571432 delta = 2.36536e-06 Total integration points = 46071 Integrated electron density error = 0.000000604285 iter 9 energy = -75.2191571432 delta = 2.92686e-07 Total integration points = 46071 Integrated electron density error = 0.000000604285 iter 10 energy = -75.2191571432 delta = 1.28847e-08 HOMO is 1 B2 = -0.188974 LUMO is 4 A1 = 0.046423 total scf energy = -75.2191571432 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.57949 max nsh/cell = 13 Total integration points = 46071 Integrated electron density error = 0.000000604546 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0415476754 2 H -0.0172468148 0.0000000000 0.0207738377 3 H 0.0172468148 -0.0000000000 0.0207738377 Value of the MolecularEnergy: -75.2191571432 Gradient of the MolecularEnergy: 1 -0.0000000000 2 0.0000000000 3 -0.0415476754 4 -0.0172468148 5 0.0000000000 6 0.0207738377 7 0.0172468148 8 -0.0000000000 9 0.0207738377 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 6.819199e-10 (1.000000e-08) (computed) gradient_accuracy = 6.819199e-08 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3700000000] 2 H [ 0.7800000000 0.0000000000 -0.1800000000] 3 H [ -0.7800000000 -0.0000000000 -0.1800000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Object of type SlaterXFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 6.65 7.30 calc: 6.43 7.08 compute gradient: 2.26 2.58 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.02 overlap gradient: 0.01 0.01 two electron gradient: 2.22 2.55 grad: 2.22 2.55 integrate: 1.80 2.10 two-body: 0.18 0.20 contribution: 0.08 0.10 start thread: 0.08 0.08 stop thread: 0.00 0.02 setup: 0.10 0.10 vector: 4.17 4.50 density: 0.00 0.00 evals: 0.02 0.01 extrap: 0.01 0.02 fock: 3.89 4.22 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 3.61 3.91 local data: 0.00 0.00 setup: 0.03 0.04 start thread: 0.11 0.11 stop thread: 0.00 0.02 sum: 0.00 0.00 symm: 0.05 0.05 input: 0.22 0.22 vector: 0.04 0.04 density: 0.00 0.00 evals: 0.02 0.00 extrap: 0.01 0.01 fock: 0.00 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 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 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 14:04:00 2002