MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n75 Start Time: Sun Jan 9 18:46:35 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-3-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 = 189 Molecular formula CH2 MPQC options: matrixkit = filename = basis1_ch2scfpc3augc2v restart_file = basis1_ch2scfpc3augc2v.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 = 3513564 bytes integral cache = 28199156 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): 68 29 38 54 Maximum orthogonalization residual = 9.08379 Minimum orthogonalization residual = 1.18046e-06 The number of electrons in the projected density = 7.9983 nuclear repulsion energy = 6.0343091106 88667097 integrals iter 1 energy = -38.7901078018 delta = 1.40695e-02 88935134 integrals iter 2 energy = -38.8890733215 delta = 6.96876e-03 88808810 integrals iter 3 energy = -38.8945547956 delta = 9.64484e-04 89041026 integrals iter 4 energy = -38.8953789891 delta = 3.73563e-04 88915446 integrals iter 5 energy = -38.8954651837 delta = 1.18709e-04 88803245 integrals iter 6 energy = -38.8954684914 delta = 4.19395e-05 89053792 integrals iter 7 energy = -38.8954688154 delta = 1.84749e-05 88851247 integrals iter 8 energy = -38.8954688434 delta = 5.34825e-06 89071690 integrals iter 9 energy = -38.8954688434 delta = 1.07739e-07 88931362 integrals iter 10 energy = -38.8954688435 delta = 4.11885e-08 88893618 integrals iter 11 energy = -38.8954688435 delta = 2.14936e-08 HOMO is 3 A1 = -0.397206 LUMO is 4 A1 = 0.018920 total scf energy = -38.8954688435 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0139176487 2 H -0.0000000000 0.0049631085 0.0069588244 3 H -0.0000000000 -0.0049631085 0.0069588244 Value of the MolecularEnergy: -38.8954688435 Gradient of the MolecularEnergy: 1 0.0124807547 2 0.0016127067 Function Parameters: value_accuracy = 1.704487e-09 (1.000000e-08) (computed) gradient_accuracy = 1.704487e-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 = 189 nshell = 55 nprim = 81 name = "pc-3-aug" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) 1 C -0.086228 3.605223 2.464520 0.015872 0.000433 0.000180 2 H 0.043114 0.951840 0.003480 0.001195 0.000370 3 H 0.043114 0.951840 0.003480 0.001195 0.000370 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_ch2scfpc3augc2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 330.84 330.85 NAO: 0.56 0.56 calc: 330.21 330.22 compute gradient: 82.99 83.00 nuc rep: 0.00 0.00 one electron gradient: 0.68 0.68 overlap gradient: 0.22 0.22 two electron gradient: 82.09 82.09 contribution: 80.14 80.14 start thread: 80.13 80.13 stop thread: 0.00 0.00 setup: 1.95 1.95 vector: 247.22 247.22 density: 0.03 0.02 evals: 0.11 0.11 extrap: 0.07 0.09 fock: 246.44 246.47 accum: 0.00 0.00 ao_gmat: 245.23 245.24 start thread: 245.23 245.23 stop thread: 0.00 0.00 init pmax: 0.02 0.00 local data: 0.11 0.12 setup: 0.44 0.44 sum: 0.00 0.00 symm: 0.57 0.58 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.02 0.00 fock: 0.00 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: 0.00 0.00 input: 0.07 0.07 End Time: Sun Jan 9 18:52:06 2005