MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sun Apr 7 06:37:35 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/6-311gSS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 2 1 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 alpha = [ 3 0 1 1 ] beta = [ 3 0 1 1 ] USCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 9.1571164588 iter 1 energy = -74.6468200575 delta = 7.47315e-01 iter 2 energy = -74.9176265779 delta = 1.87087e-01 iter 3 energy = -74.9557846376 delta = 8.27062e-02 iter 4 energy = -74.9602947172 delta = 3.46353e-02 iter 5 energy = -74.9606660586 delta = 1.05354e-02 iter 6 energy = -74.9607011362 delta = 3.50014e-03 iter 7 energy = -74.9607024386 delta = 6.78915e-04 iter 8 energy = -74.9607024810 delta = 1.19965e-04 iter 9 energy = -74.9607024826 delta = 2.31818e-05 iter 10 energy = -74.9607024827 delta = 4.51906e-06 exact = 0.000000 = 0.000000 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 5 Using symmetric orthogonalization. n(SO): 14 2 9 5 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 The number of electrons in the projected density = 4.99569 Projecting the guess density. The number of electrons in the guess density = 5 The number of electrons in the projected density = 4.99569 alpha = [ 3 0 1 1 ] beta = [ 3 0 1 1 ] Molecular formula H2O MPQC options: matrixkit = filename = uscf_h2oupw916311gssc2v restart_file = uscf_h2oupw916311gssc2v.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 = 13 ncell = 54760 ave nsh/cell = 1.57922 max nsh/cell = 13 nuclear repulsion energy = 9.1571164588 Total integration points = 4049 Integrated electron density error = -0.000218405554 iter 1 energy = -76.0596542398 delta = 9.87876e-02 Total integration points = 4049 Integrated electron density error = -0.000210608035 iter 2 energy = -76.4086816906 delta = 4.19984e-02 Total integration points = 11317 Integrated electron density error = -0.000009036584 iter 3 energy = -76.4146370816 delta = 7.24234e-03 Total integration points = 11317 Integrated electron density error = -0.000007288346 iter 4 energy = -76.4166364607 delta = 3.11404e-03 Total integration points = 24639 Integrated electron density error = -0.000004379894 iter 5 energy = -76.4170449434 delta = 8.22385e-04 Total integration points = 24639 Integrated electron density error = -0.000004382990 iter 6 energy = -76.4170799894 delta = 2.97640e-04 Total integration points = 46071 Integrated electron density error = 0.000000540425 iter 7 energy = -76.4170822350 delta = 7.56528e-05 Total integration points = 46071 Integrated electron density error = 0.000000540365 iter 8 energy = -76.4170823268 delta = 2.56388e-05 Total integration points = 46071 Integrated electron density error = 0.000000540299 iter 9 energy = -76.4170823451 delta = 1.09316e-05 Total integration points = 46071 Integrated electron density error = 0.000000540277 iter 10 energy = -76.4170823488 delta = 4.72954e-06 Total integration points = 46071 Integrated electron density error = 0.000000540289 iter 11 energy = -76.4170823613 delta = 2.08193e-06 Total integration points = 46071 Integrated electron density error = 0.000000540290 iter 12 energy = -76.4170823614 delta = 8.66602e-07 Total integration points = 46071 Integrated electron density error = 0.000000540295 iter 13 energy = -76.4170823614 delta = 3.73986e-07 Total integration points = 46071 Integrated electron density error = 0.000000540295 iter 14 energy = -76.4170823614 delta = 1.69038e-07 Total integration points = 46071 Integrated electron density error = 0.000000540294 iter 15 energy = -76.4170823614 delta = 7.46456e-08 Total integration points = 46071 Integrated electron density error = 0.000000540294 iter 16 energy = -76.4170823614 delta = 3.24550e-08 Total integration points = 46071 Integrated electron density error = 0.000000540294 iter 17 energy = -76.4170823614 delta = 1.40276e-08 exact = 0.000000 = -0.000000 total scf energy = -76.4170823614 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.57922 max nsh/cell = 13 Total integration points = 46071 Integrated electron density error = 0.000000540562 Total Gradient: 1 O 0.0000000000 0.0000000010 -0.0204694357 2 H 0.0006454380 -0.0000000005 0.0102347179 3 H -0.0006454380 -0.0000000005 0.0102347179 Value of the MolecularEnergy: -76.4170823614 Gradient of the MolecularEnergy: 1 0.0160357458 2 0.0071832145 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 6.294324e-09 (1.000000e-08) (computed) gradient_accuracy = 6.294324e-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 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.888367 3.740576 5.141340 0.006451 2 H 0.444183 0.552769 0.003048 3 H 0.444183 0.552769 0.003048 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 UnrestrictedSCF Parameters: charge = 0.0000000000 nalpha = 5 nbeta = 5 alpha = [ 3 0 1 1 ] beta = [ 3 0 1 1 ] Functional: Standard Density Functional: PW91 Sum of Functionals: +1.0000000000000000 Object of type PW91XFunctional +1.0000000000000000 Object of type PW91CFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 53.50 75.90 NAO: 0.03 0.03 calc: 53.15 75.58 compute gradient: 12.50 16.70 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 12.46 16.66 grad: 12.46 16.66 integrate: 12.02 16.21 two-body: 0.20 0.22 vector: 40.65 58.88 density: 0.03 0.01 evals: 0.02 0.03 extrap: 0.06 0.05 fock: 40.28 58.51 integrate: 39.52 57.71 start thread: 0.19 0.20 stop thread: 0.00 0.01 input: 0.31 0.28 vector: 0.12 0.10 density: 0.01 0.01 evals: 0.01 0.01 extrap: 0.01 0.02 fock: 0.06 0.06 start thread: 0.02 0.00 stop thread: 0.01 0.00 End Time: Sun Apr 7 06:38:51 2002