MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n116 Start Time: Sun Jan 9 18:47:03 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. Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 2 0 0 0 0 1 1 1 Maximum orthogonalization residual = 1.24278 Minimum orthogonalization residual = 0.757218 docc = [ 2 0 0 0 0 1 1 1 ] nbasis = 5 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 9867 bytes integral cache = 31989893 bytes nuclear repulsion energy = 0.0000000000 357 integrals iter 1 energy = -126.6045249968 delta = 1.19163e+00 357 integrals iter 2 energy = -126.6045249968 delta = 1.62158e-16 HOMO is 1 B1u = -0.543053 total scf energy = -126.6045249968 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 6 1 1 1 0 2 2 2 Maximum orthogonalization residual = 3.06719 Minimum orthogonalization residual = 0.00343069 The number of electrons in the projected density = 9.91666 docc = [ 2 0 0 0 0 1 1 1 ] nbasis = 15 Molecular formula Ne MPQC options: matrixkit = filename = basis1_nescf631gssd2h restart_file = basis1_nescf631gssd2h.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 = 104666 bytes integral cache = 31893414 bytes nuclear repulsion energy = 0.0000000000 12447 integrals iter 1 energy = -128.2164400964 delta = 3.22913e-01 12447 integrals iter 2 energy = -128.4326240172 delta = 1.47990e-01 12447 integrals iter 3 energy = -128.4665447246 delta = 2.97944e-02 12447 integrals iter 4 energy = -128.4743157994 delta = 1.06633e-02 12447 integrals iter 5 energy = -128.4744064225 delta = 9.95605e-04 12447 integrals iter 6 energy = -128.4744065196 delta = 5.06260e-05 12447 integrals iter 7 energy = -128.4744065197 delta = 1.22678e-06 HOMO is 1 B3u = -0.830228 LUMO is 2 B2u = 1.756242 total scf energy = -128.4744065197 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Ne 0.0000000000 0.0000000000 0.0000000000 Value of the MolecularEnergy: -128.4744065197 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0000000000 3 0.0000000000 Function Parameters: value_accuracy = 3.626719e-09 (1.000000e-08) (computed) gradient_accuracy = 3.626719e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: Ne molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 Ne [ 0.0000000000 0.0000000000 0.0000000000] } ) Atomic Masses: 19.99244 GaussianBasisSet: nbasis = 15 nshell = 4 nprim = 11 name = "6-31G**" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 Ne -0.000000 4.000000 6.000000 0.000000 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 2 0 0 0 0 1 1 1 ] The following keywords in "basis1_nescf631gssd2h.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity mpqc:mole:coor mpqc:coor CPU Wall mpqc: 0.16 0.18 NAO: 0.01 0.01 calc: 0.07 0.07 compute gradient: 0.02 0.02 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.01 0.00 two electron gradient: 0.01 0.01 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.01 0.01 vector: 0.05 0.06 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.02 0.01 fock: 0.03 0.04 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.01 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.08 0.10 vector: 0.01 0.01 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.00 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: 0.01 0.00 sum: 0.00 0.00 symm: 0.00 0.00 End Time: Sun Jan 9 18:47:03 2005