MPQC: Massively Parallel Quantum Chemistry Version 2.3.1-beta Machine: x86_64-unknown-linux-gnu User: mlleinin@pulsar Start Time: Tue Feb 21 01:10:45 2006 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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv. Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 0 1 1 ] nbasis = 7 Molecular formula H2O The following keywords in "./ckpt_clkskmlyp.in" were ignored: mpqc:mole:reference MPQC options: matrixkit = filename = ./ckpt_clkskmlyp restart_file = ./ckpt_clkskmlyp.ckpt restart = no checkpoint = yes savestate = yes do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 9.1571164826 integral intermediate storage = 16350 bytes integral cache = 15983202 bytes Beginning iterations. Basis is STO-3G. 565 integrals Total integration points = 4009 Integrated electron density error = 0.000223581688 iter 1 energy = -74.9023650493 delta = 7.47315e-01 565 integrals Total integration points = 4009 Integrated electron density error = 0.000132726957 iter 2 energy = -75.1787862363 delta = 2.79838e-01 565 integrals Total integration points = 11317 Integrated electron density error = 0.000020984902 iter 3 energy = -75.1908759586 delta = 5.02356e-02 565 integrals Total integration points = 11317 Integrated electron density error = 0.000020565652 iter 4 energy = -75.1919047248 delta = 1.79132e-02 565 integrals Total integration points = 24503 Integrated electron density error = -0.000001906137 iter 5 energy = -75.1919272121 delta = 2.94185e-03 565 integrals Total integration points = 24503 Integrated electron density error = -0.000001911108 iter 6 energy = -75.1919280847 delta = 6.56668e-04 565 integrals Total integration points = 46071 Integrated electron density error = 0.000001552076 iter 7 energy = -75.1919264055 delta = 4.06621e-06 565 integrals Total integration points = 46071 Integrated electron density error = 0.000001552075 iter 8 energy = -75.1919264055 delta = 1.11380e-07 565 integrals Total integration points = 46071 Integrated electron density error = 0.000001552076 iter 9 energy = -75.1919264055 delta = 5.92846e-07 HOMO is 1 B2 = -0.272916 LUMO is 4 A1 = 0.435364 SCF::compute_vector() Temporary checkpoint file failed to delete. total scf energy = -75.1919264055 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 46071 Integrated electron density error = 0.000001552239 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0834605069 2 H -0.0193618998 -0.0000000000 0.0417302534 3 H 0.0193618998 0.0000000000 0.0417302534 Value of the MolecularEnergy: -75.1919264055 Gradient of the MolecularEnergy: 1 -0.0000000000 2 0.0000000000 3 -0.0834605069 4 -0.0193618998 5 -0.0000000000 6 0.0417302534 7 0.0193618998 8 0.0000000000 9 0.0417302534 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 1.185898e-09 (1.000000e-08) (computed) gradient_accuracy = 1.185898e-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 0.3693729400] 2 H [ 0.7839759000 0.0000000000 -0.1846864700] 3 H [ -0.7839759000 -0.0000000000 -0.1846864700] } ) Atomic Masses: 15.99491 1.00783 1.00783 Electronic basis: GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Standard Density Functional: KMLYP Sum of Functionals: +0.5570000000000001 Hartree-Fock Exchange +0.4430000000000000 Object of type SlaterXFunctional +0.5520000000000000 Object of type VWN1LCFunctional +0.4480000000000000 Object of type LYPCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 1.91 1.93 calc: 1.87 1.90 compute gradient: 0.72 0.75 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.72 0.74 grad: 0.72 0.74 integrate: 0.68 0.71 two-body: 0.01 0.01 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.00 0.00 vector: 1.15 1.16 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 1.10 1.11 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 1.10 1.09 local data: 0.00 0.00 setup: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 input: 0.03 0.03 End Time: Tue Feb 21 01:10:47 2006