Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. 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 14:00:52 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. Molecule: setting point group to c2v 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/6-31gS.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 0 1 2 Maximum orthogonalization residual = 1.94039 Minimum orthogonalization residual = 0.335627 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 = 31876 bytes integral cache = 7967676 bytes nuclear repulsion energy = 9.2914265473 565 integrals iter 1 energy = -74.6442059283 delta = 7.46913e-01 565 integrals iter 2 energy = -74.9411785471 delta = 2.32701e-01 565 integrals iter 3 energy = -74.9598835707 delta = 6.74768e-02 565 integrals iter 4 energy = -74.9608017389 delta = 1.82839e-02 565 integrals iter 5 energy = -74.9608457808 delta = 4.27179e-03 565 integrals iter 6 energy = -74.9608460189 delta = 2.87494e-04 565 integrals iter 7 energy = -74.9608460194 delta = 1.50392e-05 HOMO is 1 B1 = -0.391179 LUMO is 4 A1 = 0.614055 total scf energy = -74.9608460194 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.69613 Minimum orthogonalization residual = 0.0219193 The number of electrons in the projected density = 9.95801 docc = [ 3 0 1 1 ] nbasis = 19 Molecular formula H2O MPQC options: matrixkit = filename = input_ksh2oco restart_file = input_ksh2oco.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 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56054 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.2914265473 Total integration points = 4049 Integrated electron density error = -0.000336357342 iter 1 energy = -75.3981819726 delta = 2.12979e-01 Total integration points = 11317 Integrated electron density error = -0.000016642076 iter 2 energy = -75.5157241384 delta = 9.24487e-02 Total integration points = 11317 Integrated electron density error = -0.000024082431 iter 3 energy = -75.5091968634 delta = 5.49769e-02 Total integration points = 11317 Integrated electron density error = -0.000021249196 iter 4 energy = -75.5840055306 delta = 2.69989e-02 Total integration points = 11317 Integrated electron density error = -0.000021163120 iter 5 energy = -75.5840913366 delta = 9.68543e-04 Total integration points = 11317 Integrated electron density error = -0.000021193778 iter 6 energy = -75.5840970337 delta = 2.35175e-04 Total integration points = 11317 Integrated electron density error = -0.000021191218 iter 7 energy = -75.5840970936 delta = 3.42683e-05 Total integration points = 11317 Integrated electron density error = -0.000021191567 iter 8 energy = -75.5840970966 delta = 6.08866e-06 HOMO is 1 B1 = -0.196971 LUMO is 4 A1 = 0.073993 total scf energy = -75.5840970966 SCF::compute: gradient accuracy = 1.0000000e-04 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56054 max nsh/cell = 8 Total integration points = 11317 Integrated electron density error = -0.000021154051 Total Gradient: 1 O 0.0380020756 0.0000000001 -0.0000000007 2 H -0.0190010378 -0.0000000001 -0.0230747951 3 H -0.0190010378 0.0000000001 0.0230747959 Max Gradient : 0.0380020756 0.0001000000 no Max Displacement : 0.0586509809 0.0001000000 no Gradient*Displace: 0.0047399147 0.0001000000 no taking step of size 0.112098 CLKS: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0830019992 0.0000000000 0.0000000000] 2 H [ 0.5183101657 -0.0000000000 0.7850367647] 3 H [ 0.5183101657 -0.0000000000 -0.7850367647] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 3.4080618e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56047 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 8.8991934753 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.60115 Minimum orthogonalization residual = 0.0234737 Total integration points = 4049 Integrated electron density error = 0.000029624752 iter 1 energy = -75.5822036016 delta = 2.11810e-01 Total integration points = 11317 Integrated electron density error = -0.000001323836 iter 2 energy = -75.5843307873 delta = 1.44770e-02 Total integration points = 11317 Integrated electron density error = -0.000002030426 iter 3 energy = -75.5832328529 delta = 8.52697e-03 Total integration points = 11317 Integrated electron density error = -0.000001618151 iter 4 energy = -75.5855020871 delta = 4.78374e-03 Total integration points = 11317 Integrated electron density error = -0.000001623013 iter 5 energy = -75.5855031304 delta = 9.05206e-05 Total integration points = 11317 Integrated electron density error = -0.000001618744 iter 6 energy = -75.5855032159 delta = 3.47271e-05 Total integration points = 11317 Integrated electron density error = -0.000001618765 iter 7 energy = -75.5855032159 delta = 4.84809e-07 HOMO is 1 B1 = -0.193566 LUMO is 4 A1 = 0.061210 total scf energy = -75.5855032159 SCF::compute: gradient accuracy = 3.4080618e-05 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56047 max nsh/cell = 8 Total integration points = 11317 Integrated electron density error = -0.000001616200 Total Gradient: 1 O -0.0078877611 -0.0000000000 -0.0000000000 2 H 0.0039438805 0.0000000000 0.0102503208 3 H 0.0039438806 -0.0000000000 -0.0102503207 Max Gradient : 0.0102503208 0.0001000000 no Max Displacement : 0.0243330497 0.0001000000 no Gradient*Displace: 0.0004999781 0.0001000000 no taking step of size 0.031634 CLKS: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0829512364 0.0000000000 0.0000000000] 2 H [ 0.5182847843 -0.0000000000 0.7721602685] 3 H [ 0.5182847843 -0.0000000000 -0.7721602685] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 1.3900762e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56034 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 8.9943855590 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.62777 Minimum orthogonalization residual = 0.0230803 Total integration points = 4049 Integrated electron density error = -0.000073666823 iter 1 energy = -75.5855339144 delta = 2.14130e-01 Total integration points = 11317 Integrated electron density error = -0.000013302827 iter 2 energy = -75.5857388951 delta = 2.78603e-03 Total integration points = 11317 Integrated electron density error = -0.000013128717 iter 3 energy = -75.5856904889 delta = 1.77152e-03 Total integration points = 11317 Integrated electron density error = -0.000013251739 iter 4 energy = -75.5857933692 delta = 1.07119e-03 Total integration points = 11317 Integrated electron density error = -0.000013242665 iter 5 energy = -75.5857935857 delta = 5.31315e-05 Total integration points = 11317 Integrated electron density error = -0.000013243266 iter 6 energy = -75.5857935876 delta = 4.85993e-06 Total integration points = 11317 Integrated electron density error = -0.000013243260 iter 7 energy = -75.5857935876 delta = 1.42785e-07 HOMO is 1 B1 = -0.194691 LUMO is 4 A1 = 0.064206 total scf energy = -75.5857935876 SCF::compute: gradient accuracy = 1.3900762e-05 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56034 max nsh/cell = 8 Total integration points = 11317 Integrated electron density error = -0.000013244740 Total Gradient: 1 O 0.0003182616 -0.0000000000 -0.0000000001 2 H -0.0001591308 0.0000000000 0.0015785174 3 H -0.0001591308 0.0000000000 -0.0015785172 Max Gradient : 0.0015785174 0.0001000000 no Max Displacement : 0.0066683304 0.0001000000 no Gradient*Displace: 0.0000225314 0.0001000000 yes taking step of size 0.009061 CLKS: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0845909431 0.0000000000 0.0000000000] 2 H [ 0.5191046377 -0.0000000000 0.7686315397] 3 H [ 0.5191046377 -0.0000000000 -0.7686315397] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 2.5956611e-08 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56044 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.0071525117 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63241 Minimum orthogonalization residual = 0.0230296 Total integration points = 4049 Integrated electron density error = -0.000090402102 iter 1 energy = -75.5857316763 delta = 2.13759e-01 Total integration points = 11317 Integrated electron density error = -0.000016421510 iter 2 energy = -75.5858054755 delta = 5.13917e-04 Total integration points = 11317 Integrated electron density error = -0.000016420792 iter 3 energy = -75.5858055306 delta = 1.43121e-04 Total integration points = 11317 Integrated electron density error = -0.000016434619 iter 4 energy = -75.5858062179 delta = 1.12381e-04 Total integration points = 11317 Integrated electron density error = -0.000016429313 iter 5 energy = -75.5858062899 delta = 3.05897e-05 Total integration points = 11317 Integrated electron density error = -0.000016429463 iter 6 energy = -75.5858062901 delta = 1.26287e-06 Total integration points = 11317 Integrated electron density error = -0.000016429455 iter 7 energy = -75.5858062901 delta = 6.44890e-08 HOMO is 1 B1 = -0.194953 LUMO is 4 A1 = 0.064492 total scf energy = -75.5858062901 SCF::compute: gradient accuracy = 2.5956611e-06 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56044 max nsh/cell = 8 Total integration points = 11317 Integrated electron density error = -0.000016430810 Total Gradient: 1 O 0.0007372045 0.0000000000 0.0000000000 2 H -0.0003686023 -0.0000000000 -0.0000414800 3 H -0.0003686023 0.0000000000 0.0000414800 Max Gradient : 0.0007372045 0.0001000000 no Max Displacement : 0.0015228854 0.0001000000 no Gradient*Displace: 0.0000015856 0.0001000000 yes taking step of size 0.002821 CLKS: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0853968195 0.0000000000 0.0000000000] 2 H [ 0.5195075758 -0.0000000000 0.7680037107] 3 H [ 0.5195075758 -0.0000000000 -0.7680037107] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 5.9359078e-09 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56047 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.0051846887 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.6324 Minimum orthogonalization residual = 0.0230381 Total integration points = 4049 Integrated electron density error = -0.000091354899 iter 1 energy = -75.5857418056 delta = 2.13776e-01 Total integration points = 11317 Integrated electron density error = -0.000017014719 iter 2 energy = -75.5858070562 delta = 2.86401e-04 Total integration points = 11317 Integrated electron density error = -0.000017034395 iter 3 energy = -75.5858071050 delta = 8.44351e-05 Total integration points = 11317 Integrated electron density error = -0.000017029037 iter 4 energy = -75.5858072193 delta = 4.40697e-05 Total integration points = 11317 Integrated electron density error = -0.000017029957 iter 5 energy = -75.5858072262 delta = 9.31391e-06 Total integration points = 11317 Integrated electron density error = -0.000017030032 iter 6 energy = -75.5858072264 delta = 1.09688e-06 Total integration points = 11317 Integrated electron density error = -0.000017030023 iter 7 energy = -75.5858072264 delta = 1.29177e-07 Total integration points = 11317 Integrated electron density error = -0.000017030025 iter 8 energy = -75.5858072264 delta = 2.03986e-08 HOMO is 1 B1 = -0.194985 LUMO is 4 A1 = 0.064382 total scf energy = -75.5858072264 SCF::compute: gradient accuracy = 5.9359078e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56047 max nsh/cell = 8 Total integration points = 11317 Integrated electron density error = -0.000017030991 Total Gradient: 1 O 0.0001979261 -0.0000000000 -0.0000000000 2 H -0.0000989630 -0.0000000000 -0.0000698431 3 H -0.0000989630 0.0000000000 0.0000698431 Max Gradient : 0.0001979261 0.0001000000 no Max Displacement : 0.0003479700 0.0001000000 no Gradient*Displace: 0.0000000922 0.0001000000 yes taking step of size 0.000619 CLKS: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0855809572 0.0000000000 0.0000000000] 2 H [ 0.5195996447 -0.0000000000 0.7679617079] 3 H [ 0.5195996447 -0.0000000000 -0.7679617079] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 1.6761463e-09 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56051 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.0039817280 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63219 Minimum orthogonalization residual = 0.0230431 Total integration points = 4049 Integrated electron density error = -0.000090952623 iter 1 energy = -75.5857431083 delta = 2.13820e-01 Total integration points = 11317 Integrated electron density error = -0.000017069177 iter 2 energy = -75.5858071904 delta = 7.90372e-05 Total integration points = 11317 Integrated electron density error = -0.000017077580 iter 3 energy = -75.5858072669 delta = 2.67193e-05 Total integration points = 11317 Integrated electron density error = -0.000017080260 iter 4 energy = -75.5858072735 delta = 1.06559e-05 Total integration points = 11317 Integrated electron density error = -0.000017080515 iter 5 energy = -75.5858072736 delta = 1.03554e-06 Total integration points = 11317 Integrated electron density error = -0.000017080544 iter 6 energy = -75.5858072736 delta = 2.62445e-07 Total integration points = 11317 Integrated electron density error = -0.000017080522 iter 7 energy = -75.5858072736 delta = 1.48084e-07 Total integration points = 11317 Integrated electron density error = -0.000017080525 iter 8 energy = -75.5858072736 delta = 2.80704e-08 HOMO is 1 B1 = -0.194983 LUMO is 4 A1 = 0.064334 total scf energy = -75.5858072736 SCF::compute: gradient accuracy = 1.6761463e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56051 max nsh/cell = 8 Total integration points = 11317 Integrated electron density error = -0.000017080664 Total Gradient: 1 O 0.0000062196 -0.0000000000 -0.0000000000 2 H -0.0000031098 0.0000000000 -0.0000060255 3 H -0.0000031098 -0.0000000000 0.0000060255 Max Gradient : 0.0000062196 0.0001000000 yes Max Displacement : 0.0000147693 0.0001000000 yes Gradient*Displace: 0.0000000002 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -75.5858072736 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 2.091521e-10 (1.676146e-09) (computed) gradient_accuracy = 2.091521e-08 (1.676146e-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 = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0855809572 0.0000000000 0.0000000000] 2 H [ 0.5195996447 -0.0000000000 0.7679617079] 3 H [ 0.5195996447 -0.0000000000 -0.7679617079] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.97776 1 2 O-H STRE s2 0.97776 1 3 O-H Bends: BEND b1 103.52132 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 19 nshell = 8 nprim = 19 name = "6-31G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.955667 3.774306 5.171036 0.010325 2 H 0.477833 0.522167 3 H 0.477833 0.522167 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Standard Density Functional: XALPHA Sum of Functionals: +1.0000000000000000 XalphaFunctional: alpha = 0.70000000 Integrator: RadialAngularIntegrator: Pruned coarse grid employed CPU Wall mpqc: 7.94 9.02 NAO: 0.02 0.02 calc: 7.74 8.81 compute gradient: 2.89 3.32 nuc rep: 0.00 0.00 one electron gradient: 0.07 0.08 overlap gradient: 0.04 0.04 two electron gradient: 2.78 3.21 grad: 2.78 3.21 integrate: 1.48 1.88 two-body: 0.53 0.55 contribution: 0.11 0.14 start thread: 0.10 0.10 stop thread: 0.00 0.03 setup: 0.42 0.41 vector: 4.81 5.46 density: 0.01 0.02 evals: 0.05 0.04 extrap: 0.05 0.07 fock: 3.80 4.43 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 3.19 3.79 local data: 0.01 0.00 setup: 0.11 0.10 start thread: 0.12 0.14 stop thread: 0.00 0.01 sum: 0.00 0.00 symm: 0.11 0.12 input: 0.18 0.19 vector: 0.03 0.04 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.00 0.01 fock: 0.02 0.02 accum: 0.00 0.00 ao_gmat: 0.01 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 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 14:01:01 2002