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 13:34:25 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/sto-3g.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 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using guess wavefunction as starting vector 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 docc = [ 3 2 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = h2o_scfsto3gc2opt restart_file = h2o_scfsto3gc2opt.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 = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.9607024827 delta = 7.73012e-01 565 integrals iter 2 energy = -74.9607024827 delta = 1.42038e-09 HOMO is 2 B = -0.386942 LUMO is 4 A = 0.592900 total scf energy = -74.9607024827 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0729842491 2 H -0.0120904564 -0.0000000000 0.0364921246 3 H 0.0120904564 0.0000000000 0.0364921246 Max Gradient : 0.0729842491 0.0001000000 no Max Displacement : 0.1100275818 0.0001000000 no Gradient*Displace: 0.0116038775 0.0001000000 no taking step of size 0.195457 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.4275970370] 2 H [ 0.7743131295 -0.0000000000 -0.2137985185] 3 H [ -0.7743131295 -0.0000000000 -0.2137985185] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 6.0140210e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7625686675 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88345 Minimum orthogonalization residual = 0.373661 565 integrals iter 1 energy = -74.9600557457 delta = 7.67347e-01 565 integrals iter 2 energy = -74.9645681484 delta = 3.09347e-02 565 integrals iter 3 energy = -74.9652130526 delta = 1.26253e-02 565 integrals iter 4 energy = -74.9652938466 delta = 5.66900e-03 565 integrals iter 5 energy = -74.9652956219 delta = 7.28193e-04 565 integrals iter 6 energy = -74.9652956528 delta = 9.96747e-05 565 integrals iter 7 energy = -74.9652956528 delta = 5.10398e-07 HOMO is 2 B = -0.391460 LUMO is 4 A = 0.565640 total scf energy = -74.9652956528 SCF::compute: gradient accuracy = 6.0140210e-05 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0189281437 2 H 0.0161925604 -0.0000000000 -0.0094640719 3 H -0.0161925604 0.0000000000 -0.0094640719 Max Gradient : 0.0189281437 0.0001000000 no Max Displacement : 0.0462248231 0.0001000000 no Gradient*Displace: 0.0014817497 0.0001000000 no taking step of size 0.058908 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.4278812074] 2 H [ 0.7498520048 -0.0000000000 -0.2139406037] 3 H [ -0.7498520048 -0.0000000000 -0.2139406037] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 2.1310519e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.9310141606 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.91335 Minimum orthogonalization residual = 0.361664 565 integrals iter 1 energy = -74.9655992543 delta = 7.79917e-01 565 integrals iter 2 energy = -74.9658114788 delta = 5.80307e-03 565 integrals iter 3 energy = -74.9658210200 delta = 1.09592e-03 565 integrals iter 4 energy = -74.9658214099 delta = 2.89996e-04 565 integrals iter 5 energy = -74.9658214119 delta = 1.70445e-05 565 integrals iter 6 energy = -74.9658214122 delta = 1.14764e-05 HOMO is 2 B = -0.393473 LUMO is 4 A = 0.585729 total scf energy = -74.9658214122 SCF::compute: gradient accuracy = 2.1310519e-05 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0004917686 2 H -0.0049560024 -0.0000000000 -0.0002458843 3 H 0.0049560024 0.0000000000 -0.0002458843 Max Gradient : 0.0049560024 0.0001000000 no Max Displacement : 0.0166002180 0.0001000000 no Gradient*Displace: 0.0001709563 0.0001000000 no taking step of size 0.022950 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.4232792967] 2 H [ 0.7586364624 -0.0000000000 -0.2116396483] 3 H [ -0.7586364624 -0.0000000000 -0.2116396483] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 8.1481549e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.9074557277 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.9058 Minimum orthogonalization residual = 0.363085 565 integrals iter 1 energy = -74.9658760001 delta = 7.77770e-01 565 integrals iter 2 energy = -74.9658960905 delta = 1.75164e-03 565 integrals iter 3 energy = -74.9659003068 delta = 1.07512e-03 565 integrals iter 4 energy = -74.9659005409 delta = 3.32757e-04 565 integrals iter 5 energy = -74.9659005417 delta = 1.33813e-05 565 integrals iter 6 energy = -74.9659005417 delta = 7.51383e-07 HOMO is 2 B = -0.392545 LUMO is 4 A = 0.581747 total scf energy = -74.9659005417 SCF::compute: gradient accuracy = 8.1481549e-06 Total Gradient: 1 O 0.0000000000 0.0000000000 -0.0006048632 2 H 0.0001386420 -0.0000000000 0.0003024316 3 H -0.0001386420 0.0000000000 0.0003024316 Max Gradient : 0.0006048632 0.0001000000 no Max Displacement : 0.0011699905 0.0001000000 no Gradient*Displace: 0.0000013466 0.0001000000 yes taking step of size 0.002198 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.4238984290] 2 H [ 0.7580924982 -0.0000000000 -0.2119492145] 3 H [ -0.7580924982 -0.0000000000 -0.2119492145] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 4.8212102e-09 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.9061536070 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.90602 Minimum orthogonalization residual = 0.363205 565 integrals iter 1 energy = -74.9659007700 delta = 7.77455e-01 565 integrals iter 2 energy = -74.9659011131 delta = 2.69912e-04 565 integrals iter 3 energy = -74.9659011862 delta = 1.59084e-04 565 integrals iter 4 energy = -74.9659011889 delta = 3.25828e-05 565 integrals iter 5 energy = -74.9659011889 delta = 2.80564e-06 565 integrals iter 6 energy = -74.9659011889 delta = 2.68571e-07 HOMO is 2 B = -0.392617 LUMO is 4 A = 0.581763 total scf energy = -74.9659011889 SCF::compute: gradient accuracy = 4.8212102e-07 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0000640341 2 H 0.0000291212 -0.0000000000 -0.0000320171 3 H -0.0000291212 0.0000000000 -0.0000320171 Max Gradient : 0.0000640341 0.0001000000 yes Max Displacement : 0.0000580782 0.0001000000 yes Gradient*Displace: 0.0000000071 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -74.9659011889 Function Parameters: value_accuracy = 2.975896e-11 (4.821210e-09) (computed) gradient_accuracy = 2.975896e-09 (4.821210e-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 0.4238984290] 2 H [ 0.7580924982 -0.0000000000 -0.2119492145] 3 H [ -0.7580924982 -0.0000000000 -0.2119492145] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.98945 1 2 O-H STRE s2 0.98945 1 3 O-H Bends: BEND b1 100.02373 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 O -0.365860 3.772732 4.593129 2 H 0.182930 0.817070 3 H 0.182930 0.817070 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_scfsto3gc2opt.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.47 0.52 NAO: 0.00 0.01 calc: 0.30 0.34 compute gradient: 0.15 0.17 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.02 overlap gradient: 0.02 0.01 two electron gradient: 0.12 0.13 contribution: 0.02 0.03 start thread: 0.02 0.01 stop thread: 0.00 0.01 setup: 0.10 0.11 vector: 0.14 0.15 density: 0.01 0.01 evals: 0.01 0.01 extrap: 0.02 0.02 fock: 0.05 0.07 accum: 0.00 0.00 ao_gmat: 0.02 0.02 start thread: 0.01 0.01 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.02 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.16 0.17 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.00 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: 0.01 0.00 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 13:34:26 2002