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 13:35:44 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 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_scfsto3gc1frq restart_file = h2ofrq_scfsto3gc1frq.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 = 31876 bytes integral cache = 31967676 bytes Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using symmetric orthogonalization. n(SO): 7 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 Starting from core Hamiltonian guess 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 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 6.14966e-10 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Value of the MolecularEnergy: -74.9607024827 The external rank is 6 Computing molecular hessian from 7 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 A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 3.09484e-11 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0000000000 0.0000000000 -0.0729842490 2 H -0.0120904564 0.0000000000 0.0364921245 3 H 0.0120904564 0.0000000000 0.0364921245 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1192817707 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90566 Minimum orthogonalization residual = 0.34745 733 integrals iter 1 energy = -74.9611572894 delta = 7.71653e-01 733 integrals iter 2 energy = -74.9611807976 delta = 1.99785e-03 733 integrals iter 3 energy = -74.9611825474 delta = 6.20428e-04 733 integrals iter 4 energy = -74.9611827322 delta = 2.62105e-04 733 integrals iter 5 energy = -74.9611827391 delta = 4.57135e-05 733 integrals iter 6 energy = -74.9611827392 delta = 6.27469e-06 733 integrals iter 7 energy = -74.9611827392 delta = 3.32927e-07 HOMO is 5 A = -0.386770 LUMO is 6 A = 0.589048 total scf energy = -74.9611827392 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0064697292 -0.0000000000 -0.0668865514 2 H -0.0109877635 0.0000000000 0.0358491448 3 H 0.0045180344 -0.0000000000 0.0310374065 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1456463235 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91085 Minimum orthogonalization residual = 0.34563 733 integrals iter 1 energy = -74.9613090321 delta = 7.72581e-01 733 integrals iter 2 energy = -74.9613184921 delta = 8.94456e-04 733 integrals iter 3 energy = -74.9613190725 delta = 2.45754e-04 733 integrals iter 4 energy = -74.9613191251 delta = 9.91454e-05 733 integrals iter 5 energy = -74.9613191279 delta = 3.38275e-05 733 integrals iter 6 energy = -74.9613191279 delta = 2.53706e-06 733 integrals iter 7 energy = -74.9613191279 delta = 1.94559e-07 HOMO is 5 A = -0.387435 LUMO is 6 A = 0.592973 total scf energy = -74.9613191279 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0012259492 0.0000000000 -0.0690180826 2 H -0.0122761749 0.0000000000 0.0349694888 3 H 0.0110502258 -0.0000000000 0.0340485938 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1353518961 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90787 Minimum orthogonalization residual = 0.346217 733 integrals iter 1 energy = -74.9609498058 delta = 7.72494e-01 733 integrals iter 2 energy = -74.9609797467 delta = 1.60298e-03 733 integrals iter 3 energy = -74.9609813657 delta = 4.55474e-04 733 integrals iter 4 energy = -74.9609814981 delta = 1.77877e-04 733 integrals iter 5 energy = -74.9609815048 delta = 5.47602e-05 733 integrals iter 6 energy = -74.9609815048 delta = 1.20935e-06 733 integrals iter 7 energy = -74.9609815048 delta = 3.14211e-07 HOMO is 5 A = -0.386903 LUMO is 6 A = 0.590659 total scf energy = -74.9609815048 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0119041704 -0.0000000000 -0.0693336545 2 H -0.0037657525 -0.0000000000 0.0302346470 3 H 0.0156699229 0.0000000000 0.0390990075 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1953923585 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91516 Minimum orthogonalization residual = 0.342216 733 integrals iter 1 energy = -74.9600436846 delta = 7.73185e-01 733 integrals iter 2 energy = -74.9600934789 delta = 3.15252e-03 733 integrals iter 3 energy = -74.9600978373 delta = 1.02987e-03 733 integrals iter 4 energy = -74.9600983327 delta = 4.40506e-04 733 integrals iter 5 energy = -74.9600983488 delta = 6.91694e-05 733 integrals iter 6 energy = -74.9600983491 delta = 9.29431e-06 733 integrals iter 7 energy = -74.9600983491 delta = 2.30193e-07 HOMO is 5 A = -0.387129 LUMO is 6 A = 0.596674 total scf energy = -74.9600983491 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0067596716 0.0000000000 -0.0792773942 2 H -0.0131988132 -0.0000000000 0.0371231062 3 H 0.0199584848 0.0000000000 0.0421542881 Beginning displacement 5: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1683344701 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90992 Minimum orthogonalization residual = 0.344173 733 integrals iter 1 energy = -74.9600379440 delta = 7.71752e-01 733 integrals iter 2 energy = -74.9600476871 delta = 9.04870e-04 733 integrals iter 3 energy = -74.9600482689 delta = 2.45352e-04 733 integrals iter 4 energy = -74.9600483202 delta = 9.75307e-05 733 integrals iter 5 energy = -74.9600483230 delta = 3.35876e-05 733 integrals iter 6 energy = -74.9600483230 delta = 2.51925e-06 733 integrals iter 7 energy = -74.9600483230 delta = 2.00255e-07 HOMO is 5 A = -0.386437 LUMO is 6 A = 0.592764 total scf energy = -74.9600483230 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0012568551 -0.0000000000 -0.0768822133 2 H -0.0118911394 -0.0000000000 0.0379780761 3 H 0.0131479945 0.0000000000 0.0389041372 Beginning displacement 6: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1794144756 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91298 Minimum orthogonalization residual = 0.343196 733 integrals iter 1 energy = -74.9602230671 delta = 7.71869e-01 733 integrals iter 2 energy = -74.9602533433 delta = 1.60962e-03 733 integrals iter 3 energy = -74.9602549552 delta = 4.53678e-04 733 integrals iter 4 energy = -74.9602550854 delta = 1.76743e-04 733 integrals iter 5 energy = -74.9602550918 delta = 5.39092e-05 733 integrals iter 6 energy = -74.9602550918 delta = 1.35413e-06 733 integrals iter 7 energy = -74.9602550918 delta = 2.33439e-07 HOMO is 5 A = -0.386997 LUMO is 6 A = 0.594818 total scf energy = -74.9602550918 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0122250197 0.0000000000 -0.0769381063 2 H -0.0207582005 -0.0000000000 0.0430135601 3 H 0.0085331808 -0.0000000000 0.0339245462 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 4735.31 2 4421.81 3 1961.48 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 66.5040 15.8948 Evib(T) = 0.0018 0.0004 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 76.4217 18.2652 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) = 49.3405 11.7927 S_vib(T) = 0.0067 0.0016 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 194.1492 46.4028 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 44.1373, 19.5780, 13.5622 Electronic degeneracy: 1 Function Parameters: value_accuracy = 3.054325e-08 (1.000000e-07) gradient_accuracy = 3.054325e-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 = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 733 integrals iter 1 energy = -74.9606718751 delta = 7.71691e-01 733 integrals iter 2 energy = -74.9607008507 delta = 1.79118e-03 733 integrals iter 3 energy = -74.9607023630 delta = 4.94884e-04 733 integrals iter 4 energy = -74.9607024775 delta = 1.85686e-04 733 integrals iter 5 energy = -74.9607024827 delta = 4.38891e-05 733 integrals iter 6 energy = -74.9607024827 delta = 3.15590e-06 733 integrals iter 7 energy = -74.9607024827 delta = 5.60551e-07 733 integrals iter 8 energy = -74.9607024827 delta = 1.09277e-07 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Natural Population Analysis: n atom charge ne(S) ne(P) 1 O -0.404502 3.732558 4.671944 2 H 0.202251 0.797749 3 H 0.202251 0.797749 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_scfsto3gc1frq.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.59 0.60 NAO: 0.03 0.03 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.01 0.01 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 0.00 calc: 0.05 0.04 vector: 0.05 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.00 0.00 accum: 0.00 0.00 ao_gmat: 0.00 0.00 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: 0.00 0.00 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.01 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: 0.37 0.40 compute gradient: 0.21 0.23 nuc rep: 0.00 0.00 one electron gradient: 0.04 0.03 overlap gradient: 0.00 0.01 two electron gradient: 0.17 0.19 contribution: 0.03 0.04 start thread: 0.03 0.04 stop thread: 0.00 0.00 setup: 0.14 0.15 vector: 0.15 0.15 density: 0.00 0.01 evals: 0.01 0.01 extrap: 0.01 0.02 fock: 0.05 0.05 accum: 0.00 0.00 ao_gmat: 0.04 0.04 start thread: 0.04 0.03 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 input: 0.13 0.13 End Time: Sat Apr 6 13:35:44 2002