MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n83 Start Time: Sun Jan 9 18:47:31 2005 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/cljanss/src/SC/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/cljanss/src/SC/lib/basis/pc-4-aug.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 3 0 0 1 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 3 0 0 1 ] nbasis = 321 Molecular formula CH2 MPQC options: matrixkit = filename = basis1_ch2scfpc4augc2v restart_file = basis1_ch2scfpc4augc2v.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 integral intermediate storage = 12983641 bytes integral cache = 18189463 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 15938 bytes integral cache = 31983614 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 4 0 1 2 Maximum orthogonalization residual = 1.93747 Minimum orthogonalization residual = 0.278081 nuclear repulsion energy = 6.0343091106 565 integrals iter 1 energy = -38.1977830172 delta = 6.27826e-01 565 integrals iter 2 energy = -38.3633963150 delta = 1.95266e-01 565 integrals iter 3 energy = -38.3714867545 delta = 5.20886e-02 565 integrals iter 4 energy = -38.3719907171 delta = 1.64021e-02 565 integrals iter 5 energy = -38.3720025645 delta = 2.47037e-03 565 integrals iter 6 energy = -38.3720027017 delta = 2.35177e-04 565 integrals iter 7 energy = -38.3720027017 delta = 2.15801e-06 HOMO is 3 A1 = -0.315665 LUMO is 1 B1 = 0.224669 total scf energy = -38.3720027017 Projecting the guess density. The number of electrons in the guess density = 8 Using symmetric orthogonalization. n(basis): 110 53 67 91 Maximum orthogonalization residual = 10.511 Minimum orthogonalization residual = 3.3288e-07 The number of electrons in the projected density = 7.99902 nuclear repulsion energy = 6.0343091106 710397854 integrals iter 1 energy = -38.7632336793 delta = 2.50196e-02 708188472 integrals iter 2 energy = -38.8895117812 delta = 2.27832e-02 714119381 integrals iter 3 energy = -38.8949837306 delta = 1.05490e-03 710077720 integrals iter 4 energy = -38.8957635540 delta = 1.56850e-04 716902830 integrals iter 5 energy = -38.8958988721 delta = 5.19178e-05 711597166 integrals iter 6 energy = -38.8959142469 delta = 1.76941e-05 709378489 integrals iter 7 energy = -38.8959154428 delta = 5.99369e-06 718949309 integrals iter 8 energy = -38.8959154700 delta = 1.31340e-06 719609141 integrals iter 9 energy = -38.8959154704 delta = 1.26072e-07 710135565 integrals iter 10 energy = -38.8959154704 delta = 2.17906e-08 HOMO is 3 A1 = -0.397244 LUMO is 4 A1 = 0.015769 total scf energy = -38.8959154704 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0138792793 2 H -0.0000000000 0.0049368135 0.0069396397 3 H -0.0000000000 -0.0049368135 0.0069396397 Value of the MolecularEnergy: -38.8959154704 Gradient of the MolecularEnergy: 1 0.0124425255 2 0.0015869276 Function Parameters: value_accuracy = 3.886931e-09 (1.000000e-08) (computed) gradient_accuracy = 3.886931e-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 0.8600000000 0.6000000000] 3 H [ -0.0000000000 -0.8600000000 0.6000000000] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.10887 1 2 C-H STRE s2 1.10887 1 3 C-H Bends: BEND b1 101.71203 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 321 nshell = 81 nprim = 110 name = "pc-4-aug" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H) 1 C -0.085622 3.605217 2.464769 0.014711 0.000330 0.000581 0.000014 2 H 0.042811 0.951699 0.003468 0.001422 0.000556 0.000044 3 H 0.042811 0.951699 0.003468 0.001422 0.000556 0.000044 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 4 docc = [ 3 0 0 1 ] The following keywords in "basis1_ch2scfpc4augc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 3390.72 3390.66 NAO: 2.22 2.22 calc: 3388.40 3388.33 compute gradient: 955.09 955.07 nuc rep: 0.00 0.00 one electron gradient: 4.32 4.32 overlap gradient: 1.00 1.00 two electron gradient: 949.76 949.74 contribution: 937.47 937.45 start thread: 937.44 937.42 stop thread: 0.00 0.00 setup: 12.29 12.29 vector: 2433.31 2433.26 density: 0.08 0.07 evals: 0.39 0.39 extrap: 0.28 0.28 fock: 2430.00 2429.94 accum: 0.00 0.00 ao_gmat: 2425.06 2425.03 start thread: 2425.06 2425.03 stop thread: 0.00 0.00 init pmax: 0.02 0.01 local data: 0.32 0.31 setup: 1.86 1.86 sum: 0.00 0.00 symm: 2.34 2.33 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.02 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.00 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 0.00 sum: 0.00 0.00 symm: 0.02 0.00 input: 0.10 0.11 End Time: Sun Jan 9 19:44:02 2005