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 14:02:38 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_b3lyp restart_file = methods_clks_b3lyp.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 = -76.0522605781 delta = 9.87174e-02 Total integration points = 11317 Integrated electron density error = -0.000007832966 iter 2 energy = -76.3999442637 delta = 4.55324e-02 Total integration points = 11317 Integrated electron density error = -0.000011352812 iter 3 energy = -76.3981096574 delta = 1.01903e-02 Total integration points = 11317 Integrated electron density error = -0.000008771473 iter 4 energy = -76.4093610886 delta = 5.31525e-03 Total integration points = 46071 Integrated electron density error = 0.000000612983 iter 5 energy = -76.4094943757 delta = 5.11205e-04 Total integration points = 46071 Integrated electron density error = 0.000000612765 iter 6 energy = -76.4094975452 delta = 8.08642e-05 Total integration points = 46071 Integrated electron density error = 0.000000612545 iter 7 energy = -76.4094975519 delta = 7.12030e-06 Total integration points = 46071 Integrated electron density error = 0.000000612545 iter 8 energy = -76.4094975520 delta = 5.92782e-07 Total integration points = 46071 Integrated electron density error = 0.000000612545 iter 9 energy = -76.4094975520 delta = 3.26563e-08 HOMO is 1 B2 = -0.294739 LUMO is 4 A1 = 0.034084 total scf energy = -76.4094975520 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 = 0.000000612737 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0189178257 2 H 0.0006002553 0.0000000000 0.0094589128 3 H -0.0006002553 -0.0000000000 0.0094589128 Value of the MolecularEnergy: -76.4094975520 Gradient of the MolecularEnergy: 1 -0.0000000000 2 0.0000000000 3 -0.0189178257 4 0.0006002553 5 0.0000000000 6 0.0094589128 7 -0.0006002553 8 -0.0000000000 9 0.0094589128 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 5.109985e-09 (1.000000e-08) (computed) gradient_accuracy = 5.109985e-07 (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: Sum of Functionals: +0.8000000000000000 Object of type SlaterXFunctional +0.7200000000000000 Object of type Becke88XFunctional +0.1900000000000000 Object of type VWN3LCFunctional +0.8100000000000001 Object of type LYPCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 20.74 26.32 calc: 20.51 26.10 compute gradient: 11.06 13.43 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.02 overlap gradient: 0.01 0.01 two electron gradient: 11.02 13.39 grad: 11.02 13.39 integrate: 10.60 12.95 two-body: 0.18 0.21 contribution: 0.08 0.10 start thread: 0.08 0.08 stop thread: 0.00 0.02 setup: 0.10 0.11 vector: 9.45 12.67 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.03 0.01 fock: 9.18 12.39 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 8.92 12.11 local data: 0.01 0.00 setup: 0.04 0.03 start thread: 0.10 0.11 stop thread: 0.00 0.01 sum: 0.00 0.00 symm: 0.03 0.04 input: 0.22 0.22 vector: 0.05 0.04 density: 0.01 0.00 evals: 0.01 0.00 extrap: 0.01 0.01 fock: 0.01 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: 0.01 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 14:03:04 2002