MPQC: Massively Parallel Quantum Chemistry Version 2.3.1-beta Machine: x86_64-unknown-linux-gnu User: mlleinin@pulsar Start Time: Tue Feb 21 01:17:41 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. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv. Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] USCF::init: total charge = 0 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 Beginning iterations. Basis is STO-3G. 565 integrals iter 1 energy = -38.1820699187 delta = 5.64824e-01 565 integrals iter 2 energy = -38.4003011385 delta = 1.24674e-01 565 integrals iter 3 energy = -38.4180544451 delta = 4.28738e-02 565 integrals iter 4 energy = -38.4207818964 delta = 1.77645e-02 565 integrals iter 5 energy = -38.4210039537 delta = 4.15403e-03 565 integrals iter 6 energy = -38.4210309242 delta = 1.17802e-03 565 integrals iter 7 energy = -38.4210325834 delta = 2.78023e-04 565 integrals iter 8 energy = -38.4210326590 delta = 6.34829e-05 565 integrals iter 9 energy = -38.4210326633 delta = 1.34588e-05 565 integrals iter 10 energy = -38.4210326648 delta = 5.94892e-06 565 integrals iter 11 energy = -38.4210326652 delta = 3.49557e-06 exact = 2.000000 = 2.004930 total scf energy = -38.4210326652 Using symmetric orthogonalization. n(basis): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] Molecular formula CH2 MPQC options: matrixkit = filename = ./uscf_ch2ukmlypsto3gc2v restart_file = ./uscf_ch2ukmlypsto3gc2v.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 nuclear repulsion energy = 6.0605491858 Beginning iterations. Basis is STO-3G. 565 integrals Total integration points = 4009 Integrated electron density error = -0.000113982722 iter 1 energy = -38.5596026793 delta = 5.73855e-01 565 integrals Total integration points = 11317 Integrated electron density error = -0.000001623612 iter 2 energy = -38.5610069831 delta = 9.83213e-03 565 integrals Total integration points = 11317 Integrated electron density error = -0.000001647923 iter 3 energy = -38.5612484221 delta = 2.08893e-03 565 integrals Total integration points = 11317 Integrated electron density error = -0.000001648998 iter 4 energy = -38.5613442097 delta = 1.59091e-03 565 integrals Total integration points = 11317 Integrated electron density error = -0.000001650324 iter 5 energy = -38.5613685783 delta = 1.07581e-03 565 integrals Total integration points = 24503 Integrated electron density error = -0.000001434181 iter 6 energy = -38.5613705053 delta = 2.36293e-04 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056510 iter 7 energy = -38.5613710423 delta = 5.14543e-05 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056427 iter 8 energy = -38.5613710452 delta = 8.69977e-06 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056415 iter 9 energy = -38.5613710463 delta = 2.87213e-06 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056413 iter 10 energy = -38.5613710463 delta = 7.68360e-07 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056412 iter 11 energy = -38.5613710463 delta = 1.92445e-07 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056412 iter 12 energy = -38.5613710463 delta = 6.55542e-08 565 integrals Total integration points = 46071 Integrated electron density error = -0.000000056412 iter 13 energy = -38.5613710463 delta = 1.99245e-08 exact = 2.000000 = 2.001665 total scf energy = -38.5613710463 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 46071 Integrated electron density error = -0.000000056530 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0662646325 2 H 0.0000000000 -0.0160801955 0.0331323162 3 H 0.0000000000 0.0160801955 0.0331323162 Value of the MolecularEnergy: -38.5613710463 Gradient of the MolecularEnergy: 1 0.0474398889 2 -0.0590495364 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 6.694135e-09 (1.000000e-08) (computed) gradient_accuracy = 6.694135e-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: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 2 H [ -0.0000000000 0.8570000000 0.5960000000] 3 H [ -0.0000000000 -0.8570000000 0.5960000000] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.10402 1 2 C-H STRE s2 1.10402 1 3 C-H Bends: BEND b1 101.83746 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 Electronic basis: GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 C 0.035231 3.257880 2.706888 2 H -0.017616 1.017616 3 H -0.017616 1.017616 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 UnrestrictedSCF Parameters: charge = 0.0000000000 nalpha = 5 nbeta = 3 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 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: 3.48 3.49 NAO: 0.00 0.00 calc: 3.41 3.42 compute gradient: 0.81 0.81 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.81 0.81 grad: 0.81 0.81 integrate: 0.76 0.77 two-body: 0.01 0.01 vector: 2.59 2.60 density: 0.00 0.00 evals: 0.02 0.00 extrap: 0.00 0.01 fock: 2.53 2.55 integrate: 2.50 2.52 start thread: 0.00 0.00 stop thread: 0.00 0.00 input: 0.07 0.07 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.02 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Tue Feb 21 01:17:44 2006