MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:34:19 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. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 2 ] 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 = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.6468200575 delta = 7.47315e-01 565 integrals iter 2 energy = -74.9403205745 delta = 2.28186e-01 565 integrals iter 3 energy = -74.9595588694 delta = 6.73664e-02 565 integrals iter 4 energy = -74.9606496999 delta = 1.99313e-02 565 integrals iter 5 energy = -74.9607021286 delta = 4.63824e-03 565 integrals iter 6 energy = -74.9607024815 delta = 3.51696e-04 565 integrals iter 7 energy = -74.9607024827 delta = 2.28520e-05 HOMO is 2 B = -0.386942 LUMO is 4 A = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 16 14 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 The number of electrons in the projected density = 9.99139 docc = [ 3 2 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = h2o_scf6311gssc2opt restart_file = h2o_scf6311gssc2opt.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 76100 integrals iter 1 energy = -75.7283928106 delta = 9.87876e-02 76172 integrals iter 2 energy = -76.0314750633 delta = 3.60088e-02 76171 integrals iter 3 energy = -76.0437203774 delta = 6.51247e-03 76172 integrals iter 4 energy = -76.0452919297 delta = 2.49144e-03 76171 integrals iter 5 energy = -76.0456219496 delta = 9.39494e-04 76171 integrals iter 6 energy = -76.0456765838 delta = 5.90423e-04 76172 integrals iter 7 energy = -76.0456769438 delta = 3.85386e-05 76172 integrals iter 8 energy = -76.0456769852 delta = 1.27747e-05 76171 integrals iter 9 energy = -76.0456769889 delta = 4.03046e-06 HOMO is 2 B = -0.497602 LUMO is 4 A = 0.150997 total scf energy = -76.0456769889 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0142368524 2 H 0.0231234182 -0.0000000000 -0.0071184262 3 H -0.0231234182 0.0000000000 -0.0071184262 Max Gradient : 0.0231234182 0.0001000000 no Max Displacement : 0.0781181148 0.0001000000 no Gradient*Displace: 0.0036278328 0.0001000000 no taking step of size 0.103474 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3689983458] 2 H [ 0.7426375699 -0.0000000000 -0.1844991729] 3 H [ -0.7426375699 -0.0000000000 -0.1844991729] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 3.1427830e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.4976334231 Using symmetric orthogonalization. n(SO): 16 14 Maximum orthogonalization residual = 4.58466 Minimum orthogonalization residual = 0.0161741 76172 integrals iter 1 energy = -76.0340970361 delta = 9.24938e-02 76172 integrals iter 2 energy = -76.0462906653 delta = 9.69656e-03 76172 integrals iter 3 energy = -76.0464927892 delta = 1.29624e-03 76172 integrals iter 4 energy = -76.0465035242 delta = 2.28948e-04 76172 integrals iter 5 energy = -76.0465047024 delta = 6.53641e-05 76171 integrals iter 6 energy = -76.0465049868 delta = 3.80595e-05 76172 integrals iter 7 energy = -76.0465049980 delta = 8.45573e-06 76172 integrals iter 8 energy = -76.0465049985 delta = 1.58217e-06 76172 integrals iter 9 energy = -76.0465049985 delta = 3.15085e-07 HOMO is 2 B = -0.501472 LUMO is 4 A = 0.154726 total scf energy = -76.0465049985 SCF::compute: gradient accuracy = 3.1427830e-05 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0229744264 2 H -0.0136694676 -0.0000000000 0.0114872132 3 H 0.0136694676 0.0000000000 0.0114872132 Max Gradient : 0.0229744264 0.0001000000 no Max Displacement : 0.0186577882 0.0001000000 no Gradient*Displace: 0.0010005802 0.0001000000 no taking step of size 0.039784 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3765301810] 2 H [ 0.7525108470 -0.0000000000 -0.1882650905] 3 H [ -0.7525108470 -0.0000000000 -0.1882650905] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 2.0427558e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3503991794 Using symmetric orthogonalization. n(SO): 16 14 Maximum orthogonalization residual = 4.54934 Minimum orthogonalization residual = 0.0170561 76171 integrals iter 1 energy = -76.0449228101 delta = 8.66207e-02 76172 integrals iter 2 energy = -76.0469516588 delta = 4.87547e-03 76171 integrals iter 3 energy = -76.0469930767 delta = 7.84452e-04 76172 integrals iter 4 energy = -76.0469963080 delta = 1.44943e-04 76171 integrals iter 5 energy = -76.0469968325 delta = 4.52631e-05 76171 integrals iter 6 energy = -76.0469969613 delta = 2.89019e-05 76172 integrals iter 7 energy = -76.0469969648 delta = 4.30922e-06 76171 integrals iter 8 energy = -76.0469969649 delta = 9.43379e-07 HOMO is 2 B = -0.500390 LUMO is 4 A = 0.152799 total scf energy = -76.0469969649 SCF::compute: gradient accuracy = 2.0427558e-05 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0017173768 2 H 0.0009892959 -0.0000000000 0.0008586884 3 H -0.0009892959 0.0000000000 0.0008586884 Max Gradient : 0.0017173768 0.0001000000 no Max Displacement : 0.0050050345 0.0001000000 no Gradient*Displace: 0.0000216386 0.0001000000 yes taking step of size 0.009528 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.3789409357] 2 H [ 0.7498622966 -0.0000000000 -0.1894704678] 3 H [ -0.7498622966 -0.0000000000 -0.1894704678] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 1.9906257e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3510377681 Using symmetric orthogonalization. n(SO): 16 14 Maximum orthogonalization residual = 4.5547 Minimum orthogonalization residual = 0.016993 76171 integrals iter 1 energy = -76.0469396920 delta = 8.82927e-02 76172 integrals iter 2 energy = -76.0470093985 delta = 8.63057e-04 76172 integrals iter 3 energy = -76.0470108035 delta = 1.45511e-04 76172 integrals iter 4 energy = -76.0470108351 delta = 1.89162e-05 76172 integrals iter 5 energy = -76.0470108386 delta = 5.13471e-06 76172 integrals iter 6 energy = -76.0470108390 delta = 1.31902e-06 76172 integrals iter 7 energy = -76.0470108391 delta = 7.09953e-07 76172 integrals iter 8 energy = -76.0470108391 delta = 1.09080e-07 HOMO is 2 B = -0.500589 LUMO is 4 A = 0.152655 total scf energy = -76.0470108391 SCF::compute: gradient accuracy = 1.9906257e-06 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0004822494 2 H 0.0002794017 -0.0000000000 0.0002411247 3 H -0.0002794017 0.0000000000 0.0002411247 Max Gradient : 0.0004822494 0.0001000000 no Max Displacement : 0.0019724762 0.0001000000 no Gradient*Displace: 0.0000023932 0.0001000000 yes taking step of size 0.003740 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3798853536] 2 H [ 0.7488185071 -0.0000000000 -0.1899426768] 3 H [ -0.7488185071 -0.0000000000 -0.1899426768] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 5.6042176e-09 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3512849288 Using symmetric orthogonalization. n(SO): 16 14 Maximum orthogonalization residual = 4.55682 Minimum orthogonalization residual = 0.0169694 76172 integrals iter 1 energy = -76.0470010665 delta = 8.84449e-02 76172 integrals iter 2 energy = -76.0470118055 delta = 3.40478e-04 76172 integrals iter 3 energy = -76.0470120224 delta = 5.72396e-05 76172 integrals iter 4 energy = -76.0470120273 delta = 7.47240e-06 76172 integrals iter 5 energy = -76.0470120278 delta = 1.93469e-06 76172 integrals iter 6 energy = -76.0470120279 delta = 5.84928e-07 76172 integrals iter 7 energy = -76.0470120279 delta = 2.82939e-07 76172 integrals iter 8 energy = -76.0470120279 delta = 4.35508e-08 76172 integrals iter 9 energy = -76.0470120279 delta = 7.11003e-09 HOMO is 2 B = -0.500667 LUMO is 4 A = 0.152598 total scf energy = -76.0470120279 SCF::compute: gradient accuracy = 5.6042176e-07 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0000028316 2 H -0.0000022723 -0.0000000000 -0.0000014158 3 H 0.0000022723 0.0000000000 -0.0000014158 Max Gradient : 0.0000028316 0.0001000000 yes Max Displacement : 0.0000139914 0.0001000000 yes Gradient*Displace: 0.0000000001 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.0470120279 Function Parameters: value_accuracy = 6.334360e-10 (5.604218e-09) (computed) gradient_accuracy = 6.334360e-08 (5.604218e-07) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 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 = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3798853536] 2 H [ 0.7488185071 -0.0000000000 -0.1899426768] 3 H [ -0.7488185071 -0.0000000000 -0.1899426768] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.94097 1 2 O-H STRE s2 0.94097 1 3 O-H Bends: BEND b1 105.45995 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 -0.891932 3.729839 5.153844 0.008249 2 H 0.445966 0.551118 0.002917 3 H 0.445966 0.551118 0.002917 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 2 ] The following keywords in "h2o_scf6311gssc2opt.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 2.33 2.47 NAO: 0.03 0.03 calc: 2.10 2.25 compute gradient: 1.05 1.17 nuc rep: 0.00 0.00 one electron gradient: 0.10 0.11 overlap gradient: 0.05 0.04 two electron gradient: 0.90 1.02 contribution: 0.39 0.50 start thread: 0.39 0.39 stop thread: 0.00 0.11 setup: 0.51 0.52 vector: 1.00 1.05 density: 0.00 0.01 evals: 0.04 0.04 extrap: 0.04 0.05 fock: 0.75 0.79 accum: 0.00 0.00 ao_gmat: 0.53 0.56 start thread: 0.52 0.49 stop thread: 0.00 0.07 init pmax: 0.00 0.00 local data: 0.01 0.01 setup: 0.08 0.09 sum: 0.00 0.00 symm: 0.11 0.12 input: 0.20 0.20 vector: 0.04 0.03 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.01 0.00 fock: 0.01 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 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: 0.01 0.01 End Time: Sat Apr 6 13:34:21 2002