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 13:42:39 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/sto-3g.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. HSOSSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] HSOSSCF::init: total charge = 0 Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.1820699187 delta = 5.64824e-01 iter 2 energy = -38.4083575544 delta = 1.45984e-01 iter 3 energy = -38.4168336215 delta = 3.56591e-02 iter 4 energy = -38.4175716540 delta = 1.01929e-02 iter 5 energy = -38.4176486511 delta = 4.37691e-03 iter 6 energy = -38.4176552372 delta = 6.66000e-04 iter 7 energy = -38.4176560606 delta = 2.30956e-04 iter 8 energy = -38.4176560751 delta = 4.38489e-05 iter 9 energy = -38.4176560764 delta = 1.13693e-05 iter 10 energy = -38.4176560765 delta = 3.21030e-06 HOMO is 1 B1 = 0.003112 LUMO is 2 B2 = 0.704260 total scf energy = -38.4176560765 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = hsosscf_ch2hsoshfbsto3gc2v restart_file = hsosscf_ch2hsoshfbsto3gc2v.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 = 4 ncell = 26912 ave nsh/cell = 1.4074 max nsh/cell = 4 nuclear repulsion energy = 6.0605491858 Total integration points = 4049 Integrated electron density error = -0.000113103054 iter 1 energy = -38.3900829771 delta = 5.75406e-01 Total integration points = 24639 Integrated electron density error = -0.000000895025 iter 2 energy = -38.3905637047 delta = 3.52309e-03 Total integration points = 24639 Integrated electron density error = -0.000000895289 iter 3 energy = -38.3905658333 delta = 6.57640e-04 Total integration points = 46071 Integrated electron density error = -0.000000056565 iter 4 energy = -38.3905660606 delta = 1.44127e-04 Total integration points = 46071 Integrated electron density error = -0.000000056565 iter 5 energy = -38.3905660694 delta = 4.07788e-05 Total integration points = 46071 Integrated electron density error = -0.000000056524 iter 6 energy = -38.3905660698 delta = 8.80525e-06 Total integration points = 46071 Integrated electron density error = -0.000000056524 iter 7 energy = -38.3905660698 delta = 2.16821e-06 Total integration points = 46071 Integrated electron density error = -0.000000056524 iter 8 energy = -38.3905660698 delta = 5.51956e-07 Total integration points = 46071 Integrated electron density error = -0.000000056524 iter 9 energy = -38.3905660698 delta = 1.46035e-07 Total integration points = 46071 Integrated electron density error = -0.000000056523 iter 10 energy = -38.3905660698 delta = 3.93024e-08 Total integration points = 46071 Integrated electron density error = -0.000000056523 iter 11 energy = -38.3905660698 delta = 1.01298e-08 HOMO is 1 B1 = 0.019727 LUMO is 2 B2 = 0.433772 total scf energy = -38.3905660698 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 4 ncell = 26912 ave nsh/cell = 1.4074 max nsh/cell = 4 Total integration points = 46071 Integrated electron density error = -0.000000056590 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0312721248 2 H 0.0000000000 -0.0329168941 0.0156360624 3 H 0.0000000000 0.0329168941 0.0156360624 Value of the MolecularEnergy: -38.3905660698 Gradient of the MolecularEnergy: 1 0.0147780112 2 -0.0705865587 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters: Function Parameters: value_accuracy = 2.729177e-09 (1.000000e-08) (computed) gradient_accuracy = 2.729177e-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 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 C 0.081494 3.244316 2.674190 2 H -0.040747 1.040747 3 H -0.040747 1.040747 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 HSOSSCF Parameters: charge = 0.0000000000 ndocc = 3 nsocc = 2 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Functional: Standard Density Functional: HFB Sum of Functionals: +1.0000000000000000 Object of type SlaterXFunctional +1.0000000000000000 Object of type Becke88XFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 4.96 6.15 NAO: 0.01 0.01 calc: 4.72 5.91 compute gradient: 1.34 1.61 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 1.33 1.60 grad: 1.33 1.60 integrate: 1.16 1.42 two-body: 0.02 0.03 vector: 3.37 4.30 density: 0.02 0.01 evals: 0.00 0.01 extrap: 0.02 0.02 fock: 3.17 4.10 integrate: 3.02 3.98 start thread: 0.00 0.00 stop thread: 0.00 0.00 input: 0.23 0.23 vector: 0.08 0.09 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 0.05 0.05 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 13:42:45 2002