MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n95 Start Time: Sun Jan 9 18:46:19 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-2.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): 4 0 2 1 Maximum orthogonalization residual = 1.91709 Minimum orthogonalization residual = 0.341238 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 15938 bytes integral cache = 31983614 bytes nuclear repulsion energy = 9.2104861547 565 integrals iter 1 energy = -74.6502873692 delta = 7.46840e-01 565 integrals iter 2 energy = -74.9396377448 delta = 2.26644e-01 565 integrals iter 3 energy = -74.9587707069 delta = 6.77230e-02 565 integrals iter 4 energy = -74.9598296477 delta = 1.97077e-02 565 integrals iter 5 energy = -74.9598805126 delta = 4.60729e-03 565 integrals iter 6 energy = -74.9598807963 delta = 3.15131e-04 565 integrals iter 7 energy = -74.9598807973 delta = 2.01451e-05 HOMO is 1 B2 = -0.387218 LUMO is 4 A1 = 0.598273 total scf energy = -74.9598807973 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 23 7 17 11 Maximum orthogonalization residual = 5.30457 Minimum orthogonalization residual = 0.0041248 The number of electrons in the projected density = 9.98154 docc = [ 3 0 1 1 ] nbasis = 58 Molecular formula H2O MPQC options: matrixkit = filename = basis1_h2oscfpc2c2v restart_file = basis1_h2oscfpc2c2v.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 = 719629 bytes integral cache = 31252995 bytes nuclear repulsion energy = 9.2104861547 895210 integrals iter 1 energy = -75.8538542933 delta = 6.94965e-02 896083 integrals iter 2 energy = -76.0424244293 delta = 1.87756e-02 896002 integrals iter 3 energy = -76.0577624184 delta = 3.60788e-03 896083 integrals iter 4 energy = -76.0602183917 delta = 1.45931e-03 896083 integrals iter 5 energy = -76.0609157558 delta = 7.96711e-04 895804 integrals iter 6 energy = -76.0609804199 delta = 3.28647e-04 896083 integrals iter 7 energy = -76.0609816883 delta = 4.04995e-05 895867 integrals iter 8 energy = -76.0609817740 delta = 9.63241e-06 896083 integrals iter 9 energy = -76.0609817808 delta = 2.96348e-06 896002 integrals iter 10 energy = -76.0609817810 delta = 4.11754e-07 896083 integrals iter 11 energy = -76.0609817810 delta = 9.89547e-08 896083 integrals iter 12 energy = -76.0609817810 delta = 4.64007e-08 896002 integrals iter 13 energy = -76.0609817810 delta = 1.18537e-08 HOMO is 1 B2 = -0.508413 LUMO is 4 A1 = 0.107197 total scf energy = -76.0609817810 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0115700875 2 H 0.0186441764 -0.0000000000 -0.0057850437 3 H -0.0186441764 -0.0000000000 -0.0057850437 Value of the MolecularEnergy: -76.0609817810 Gradient of the MolecularEnergy: 1 -0.0128740191 2 0.0253328238 Function Parameters: value_accuracy = 1.556390e-09 (1.000000e-08) (computed) gradient_accuracy = 1.556390e-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: H2O molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3700000000] 2 H [ 0.7800000000 0.0000000000 -0.1800000000] 3 H [ -0.7800000000 -0.0000000000 -0.1800000000] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.95441 1 2 O-H STRE s2 0.95441 1 3 O-H Bends: BEND b1 109.62251 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 58 nshell = 22 nprim = 43 name = "pc-2" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) ne(F) 1 O -0.958733 3.732716 5.209120 0.016033 0.000864 2 H 0.479366 0.518518 0.001945 0.000171 3 H 0.479366 0.518518 0.001945 0.000171 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 3 0 1 1 ] The following keywords in "basis1_h2oscfpc2c2v.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 2.68 2.68 NAO: 0.06 0.06 calc: 2.50 2.50 compute gradient: 0.98 0.97 nuc rep: 0.00 0.00 one electron gradient: 0.05 0.04 overlap gradient: 0.02 0.02 two electron gradient: 0.91 0.91 contribution: 0.81 0.81 start thread: 0.81 0.80 stop thread: 0.00 0.00 setup: 0.10 0.11 vector: 1.52 1.53 density: 0.01 0.00 evals: 0.02 0.01 extrap: 0.01 0.02 fock: 1.47 1.47 accum: 0.00 0.00 ao_gmat: 1.31 1.31 start thread: 1.30 1.31 stop thread: 0.01 0.00 init pmax: 0.00 0.00 local data: 0.01 0.01 setup: 0.07 0.06 sum: 0.00 0.00 symm: 0.08 0.07 input: 0.12 0.12 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 End Time: Sun Jan 9 18:46:21 2005