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 13:35:33 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 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_scf6311gssc2vfrq restart_file = h2ofrq_scf6311gssc2vfrq.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no 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 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.6468200575 delta = 7.47196e-01 733 integrals iter 2 energy = -74.9403205745 delta = 2.23216e-01 733 integrals iter 3 energy = -74.9595428818 delta = 6.69340e-02 733 integrals iter 4 energy = -74.9606520926 delta = 2.02576e-02 733 integrals iter 5 energy = -74.9607020706 delta = 4.09811e-03 733 integrals iter 6 energy = -74.9607024821 delta = 3.66040e-04 733 integrals iter 7 energy = -74.9607024827 delta = 1.47732e-05 HOMO is 5 A = -0.386942 LUMO is 6 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): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 The number of electrons in the projected density = 9.99139 nuclear repulsion energy = 9.1571164588 127194 integrals iter 1 energy = -75.7283928106 delta = 9.87360e-02 127292 integrals iter 2 energy = -76.0314750633 delta = 3.60005e-02 127291 integrals iter 3 energy = -76.0437203673 delta = 6.49018e-03 127292 integrals iter 4 energy = -76.0452918417 delta = 2.49056e-03 127291 integrals iter 5 energy = -76.0456219144 delta = 9.38963e-04 127291 integrals iter 6 energy = -76.0456765911 delta = 5.91379e-04 127292 integrals iter 7 energy = -76.0456769437 delta = 3.76481e-05 127292 integrals iter 8 energy = -76.0456769851 delta = 1.26111e-05 127291 integrals iter 9 energy = -76.0456769889 delta = 3.98043e-06 HOMO is 5 A = -0.497602 LUMO is 6 A = 0.150997 total scf energy = -76.0456769889 Value of the MolecularEnergy: -76.0456769889 The external rank is 6 Computing molecular hessian from 6 displacements: Starting at displacement: 0 Hessian options: displacement: 0.01 bohr gradient_accuracy: 1e-05 au eliminate_cubic_terms: yes only_totally_symmetric: no Beginning displacement 0: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 127284 integrals iter 1 energy = -76.0456771429 delta = 8.83363e-02 127292 integrals iter 2 energy = -76.0456769891 delta = 1.23427e-07 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0000000000 -0.0000000000 0.0142374752 2 H 0.0231236234 0.0000000000 -0.0071187376 3 H -0.0231236234 0.0000000000 -0.0071187376 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1315880753 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.4655 Minimum orthogonalization residual = 0.018966 127284 integrals iter 1 energy = -76.0453918693 delta = 8.78600e-02 127292 integrals iter 2 energy = -76.0455638311 delta = 1.59498e-03 127289 integrals iter 3 energy = -76.0455680474 delta = 2.63675e-04 127292 integrals iter 4 energy = -76.0455683139 delta = 4.34224e-05 127291 integrals iter 5 energy = -76.0455683517 delta = 1.37402e-05 127291 integrals iter 6 energy = -76.0455683612 delta = 7.66141e-06 127292 integrals iter 7 energy = -76.0455683616 delta = 1.46595e-06 127292 integrals iter 8 energy = -76.0455683616 delta = 2.82450e-07 HOMO is 5 A = -0.497655 LUMO is 6 A = 0.150478 total scf energy = -76.0455683616 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0000000000 0.0000000000 0.0190185049 2 H 0.0246707370 -0.0000000000 -0.0095092524 3 H -0.0246707370 -0.0000000000 -0.0095092524 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1948760979 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47756 Minimum orthogonalization residual = 0.0185928 127284 integrals iter 1 energy = -76.0455178037 delta = 8.93940e-02 127292 integrals iter 2 energy = -76.0459950330 delta = 2.68219e-03 127291 integrals iter 3 energy = -76.0460060703 delta = 4.18983e-04 127292 integrals iter 4 energy = -76.0460069368 delta = 7.64385e-05 127291 integrals iter 5 energy = -76.0460070603 delta = 2.34188e-05 127291 integrals iter 6 energy = -76.0460070931 delta = 1.46368e-05 127292 integrals iter 7 energy = -76.0460070941 delta = 2.31874e-06 127292 integrals iter 8 energy = -76.0460070941 delta = 5.30064e-07 HOMO is 5 A = -0.497942 LUMO is 6 A = 0.151516 total scf energy = -76.0460070941 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0000000000 -0.0000000000 0.0099764904 2 H 0.0195527304 0.0000000000 -0.0049882452 3 H -0.0195527304 0.0000000000 -0.0049882452 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1824897339 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46728 Minimum orthogonalization residual = 0.0188248 127284 integrals iter 1 energy = -76.0455956137 delta = 8.84118e-02 127292 integrals iter 2 energy = -76.0457323416 delta = 9.31309e-04 127291 integrals iter 3 energy = -76.0457348549 delta = 1.46121e-04 127292 integrals iter 4 energy = -76.0457349005 delta = 2.15334e-05 127292 integrals iter 5 energy = -76.0457349073 delta = 4.23235e-06 127291 integrals iter 6 energy = -76.0457349088 delta = 3.02550e-06 127292 integrals iter 7 energy = -76.0457349089 delta = 1.02427e-06 127291 integrals iter 8 energy = -76.0457349089 delta = 1.75888e-07 HOMO is 5 A = -0.497547 LUMO is 6 A = 0.151510 total scf energy = -76.0457349089 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0000000000 -0.0000000000 0.0094663470 2 H 0.0215341123 0.0000000000 -0.0047331735 3 H -0.0215341123 -0.0000000000 -0.0047331735 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1196611049 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.4553 Minimum orthogonalization residual = 0.0191947 127284 integrals iter 1 energy = -76.0448017812 delta = 8.74325e-02 127292 integrals iter 2 energy = -76.0452732341 delta = 2.52791e-03 127291 integrals iter 3 energy = -76.0452843130 delta = 4.09889e-04 127292 integrals iter 4 energy = -76.0452852010 delta = 7.62294e-05 127291 integrals iter 5 energy = -76.0452853415 delta = 2.42589e-05 127291 integrals iter 6 energy = -76.0452853793 delta = 1.58471e-05 127292 integrals iter 7 energy = -76.0452853804 delta = 2.41390e-06 127292 integrals iter 8 energy = -76.0452853805 delta = 5.49486e-07 HOMO is 5 A = -0.497265 LUMO is 6 A = 0.150471 total scf energy = -76.0452853805 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0183700475 2 H 0.0266018805 0.0000000000 -0.0091850237 3 H -0.0266018805 -0.0000000000 -0.0091850237 Beginning displacement 5: Displacement is B1 in c2v. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1574031199 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46643 Minimum orthogonalization residual = 0.0188804 127284 integrals iter 1 energy = -76.0451719061 delta = 8.88057e-02 127292 integrals iter 2 energy = -76.0456033067 delta = 1.62602e-03 127290 integrals iter 3 energy = -76.0456111892 delta = 2.48275e-04 127292 integrals iter 4 energy = -76.0456118015 delta = 4.60190e-05 127291 integrals iter 5 energy = -76.0456118760 delta = 1.40824e-05 127291 integrals iter 6 energy = -76.0456118944 delta = 8.49606e-06 127292 integrals iter 7 energy = -76.0456118953 delta = 2.09014e-06 127291 integrals iter 8 energy = -76.0456118953 delta = 3.70289e-07 HOMO is 5 A = -0.497605 LUMO is 6 A = 0.150981 total scf energy = -76.0456118953 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0098478616 -0.0000000000 0.0140810913 2 H 0.0181130403 0.0000000000 -0.0035729663 3 H -0.0279609018 0.0000000000 -0.0105081251 The external rank is 6 Frequencies (cm-1; negative is imaginary): A1 1 3860.79 2 1753.23 B1 3 3982.05 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 57.3972 13.7183 Evib(T) = 0.0044 0.0011 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 67.3176 16.0893 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 144.8020 34.6085 S_rot(T) = 43.5773 10.4152 S_vib(T) = 0.0167 0.0040 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 188.3959 45.0277 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837 Point group: c2v Order of point group: 4 Rotational symmetry number: 2 Rotational temperatures (K): 44.1373, 19.5780, 13.5622 Electronic degeneracy: 1 Function Parameters: value_accuracy = 9.224063e-08 (1.000000e-07) gradient_accuracy = 9.224063e-06 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed) 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 = c1 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**" SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 127284 integrals iter 1 energy = -76.0453740011 delta = 8.83463e-02 127292 integrals iter 2 energy = -76.0456711669 delta = 1.14120e-03 127291 integrals iter 3 energy = -76.0456764986 delta = 1.80316e-04 127292 integrals iter 4 energy = -76.0456769294 delta = 3.23010e-05 127291 integrals iter 5 energy = -76.0456769821 delta = 1.11988e-05 127291 integrals iter 6 energy = -76.0456769888 delta = 4.68550e-06 127292 integrals iter 7 energy = -76.0456769891 delta = 1.09801e-06 127282 integrals iter 8 energy = -76.0456769891 delta = 2.46052e-07 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.905149 3.736351 5.161302 0.007496 2 H 0.452574 0.544600 0.002825 3 H 0.452574 0.544600 0.002825 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 5 ] The following keywords in "h2ofrq_scf6311gssc2vfrq.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 3.65 4.00 NAO: 0.24 0.26 vector: 0.22 0.24 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.02 0.01 fock: 0.17 0.18 accum: 0.00 0.00 ao_gmat: 0.15 0.18 start thread: 0.15 0.15 stop thread: 0.00 0.02 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 0.00 calc: 0.29 0.30 vector: 0.29 0.30 density: 0.00 0.00 evals: 0.02 0.02 extrap: 0.02 0.01 fock: 0.18 0.20 accum: 0.00 0.00 ao_gmat: 0.16 0.19 start thread: 0.16 0.17 stop thread: 0.00 0.02 init pmax: 0.01 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.00 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: 0.01 0.01 start thread: 0.01 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: 0.00 0.00 hessian: 2.98 3.30 compute gradient: 1.68 1.91 nuc rep: 0.00 0.00 one electron gradient: 0.12 0.12 overlap gradient: 0.05 0.04 two electron gradient: 1.51 1.75 contribution: 0.89 1.13 start thread: 0.89 0.89 stop thread: 0.00 0.23 setup: 0.62 0.62 vector: 1.28 1.37 density: 0.02 0.02 evals: 0.07 0.08 extrap: 0.07 0.07 fock: 0.90 1.01 accum: 0.00 0.00 ao_gmat: 0.87 0.97 start thread: 0.86 0.86 stop thread: 0.00 0.11 init pmax: 0.00 0.00 local data: 0.03 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.02 input: 0.13 0.14 End Time: Sat Apr 6 13:35:37 2002