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_scfsto3gc1optfrq restart_file = h2ofrq_scfsto3gc1optfrq.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 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 SCF::compute: gradient accuracy = 1.0000000e-04 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 Max Gradient : 0.0729842490 0.0001000000 no Max Displacement : 0.1100275815 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 = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4275970369] 2 H [ 0.7743131296 0.0000000000 -0.2137985184] 3 H [ -0.7743131296 0.0000000000 -0.2137985184] } ) 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 = 8.7625686681 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.88345 Minimum orthogonalization residual = 0.373661 733 integrals iter 1 energy = -74.9600557457 delta = 7.66216e-01 733 integrals iter 2 energy = -74.9645681484 delta = 3.07904e-02 733 integrals iter 3 energy = -74.9652139114 delta = 1.22430e-02 733 integrals iter 4 energy = -74.9652936737 delta = 5.30781e-03 733 integrals iter 5 energy = -74.9652956044 delta = 6.65831e-04 733 integrals iter 6 energy = -74.9652956528 delta = 1.17553e-04 733 integrals iter 7 energy = -74.9652956528 delta = 5.13824e-07 HOMO is 5 A = -0.391460 LUMO is 6 A = 0.565640 total scf energy = -74.9652956528 SCF::compute: gradient accuracy = 6.0140210e-05 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0189281435 2 H 0.0161925604 -0.0000000000 -0.0094640718 3 H -0.0161925604 -0.0000000000 -0.0094640718 Max Gradient : 0.0189281435 0.0001000000 no Max Displacement : 0.0462248233 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 = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4278812074] 2 H [ 0.7498520047 0.0000000000 -0.2139406037] 3 H [ -0.7498520047 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): 7 Maximum orthogonalization residual = 1.91335 Minimum orthogonalization residual = 0.361664 733 integrals iter 1 energy = -74.9655992543 delta = 7.79083e-01 733 integrals iter 2 energy = -74.9658114788 delta = 5.62911e-03 733 integrals iter 3 energy = -74.9658210078 delta = 1.05601e-03 733 integrals iter 4 energy = -74.9658214097 delta = 2.78062e-04 733 integrals iter 5 energy = -74.9658214119 delta = 1.59594e-05 733 integrals iter 6 energy = -74.9658214122 delta = 1.06676e-05 HOMO is 5 A = -0.393473 LUMO is 6 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 = c1 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 = 8.9074557278 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9058 Minimum orthogonalization residual = 0.363085 733 integrals iter 1 energy = -74.9658760001 delta = 7.77075e-01 733 integrals iter 2 energy = -74.9658960905 delta = 1.56731e-03 733 integrals iter 3 energy = -74.9659002608 delta = 9.53666e-04 733 integrals iter 4 energy = -74.9659005409 delta = 3.41816e-04 733 integrals iter 5 energy = -74.9659005417 delta = 1.22645e-05 733 integrals iter 6 energy = -74.9659005417 delta = 5.60889e-07 HOMO is 5 A = -0.392545 LUMO is 6 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 = c1 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): 7 Maximum orthogonalization residual = 1.90602 Minimum orthogonalization residual = 0.363205 733 integrals iter 1 energy = -74.9659007700 delta = 7.76697e-01 733 integrals iter 2 energy = -74.9659011131 delta = 2.61340e-04 733 integrals iter 3 energy = -74.9659011859 delta = 1.48080e-04 733 integrals iter 4 energy = -74.9659011889 delta = 3.21369e-05 733 integrals iter 5 energy = -74.9659011889 delta = 2.79415e-06 731 integrals iter 6 energy = -74.9659011888 delta = 3.45305e-07 HOMO is 5 A = -0.392617 LUMO is 6 A = 0.581763 total scf energy = -74.9659011888 SCF::compute: gradient accuracy = 4.8212102e-07 Total Gradient: 1 O -0.0000000000 -0.0000000000 0.0000640341 2 H 0.0000291212 0.0000000000 -0.0000320170 3 H -0.0000291212 -0.0000000000 -0.0000320170 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: -74.9659011888 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 = 8.9061536070 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90602 Minimum orthogonalization residual = 0.363205 733 integrals iter 1 energy = -74.9659011889 delta = 7.76791e-01 733 integrals iter 2 energy = -74.9659011889 delta = 4.78834e-11 HOMO is 5 A = -0.392617 LUMO is 6 A = 0.581763 total scf energy = -74.9659011889 SCF::compute: gradient accuracy = 1.0000000e-05 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 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 = 8.9508130050 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91126 Minimum orthogonalization residual = 0.359906 733 integrals iter 1 energy = -74.9658130934 delta = 7.77480e-01 733 integrals iter 2 energy = -74.9658411073 delta = 2.45298e-03 733 integrals iter 3 energy = -74.9658438604 delta = 7.89890e-04 733 integrals iter 4 energy = -74.9658441991 delta = 3.45040e-04 733 integrals iter 5 energy = -74.9658442114 delta = 5.46179e-05 733 integrals iter 6 energy = -74.9658442118 delta = 1.15026e-05 HOMO is 5 A = -0.392663 LUMO is 6 A = 0.586081 total scf energy = -74.9658442118 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0012251256 -0.0000000000 -0.0080535304 2 H -0.0035224104 0.0000000000 0.0035132748 3 H 0.0047475360 -0.0000000000 0.0045402556 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 = 8.9049959548 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9077 Minimum orthogonalization residual = 0.363398 733 integrals iter 1 energy = -74.9658228734 delta = 7.75722e-01 733 integrals iter 2 energy = -74.9658742973 delta = 3.33904e-03 733 integrals iter 3 energy = -74.9658813704 delta = 1.28786e-03 733 integrals iter 4 energy = -74.9658822216 delta = 5.47005e-04 733 integrals iter 5 energy = -74.9658822427 delta = 7.13057e-05 733 integrals iter 6 energy = -74.9658822432 delta = 1.17844e-05 733 integrals iter 7 energy = -74.9658822432 delta = 1.26155e-07 HOMO is 5 A = -0.392964 LUMO is 6 A = 0.582289 total scf energy = -74.9658822432 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0028783011 0.0000000000 0.0023299928 2 H 0.0004656777 -0.0000000000 -0.0023809985 3 H 0.0024126233 -0.0000000000 0.0000510057 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 = 8.9016164279 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90499 Minimum orthogonalization residual = 0.363343 733 integrals iter 1 energy = -74.9658088152 delta = 7.77104e-01 733 integrals iter 2 energy = -74.9658292791 delta = 1.48195e-03 733 integrals iter 3 energy = -74.9658313729 delta = 5.86825e-04 733 integrals iter 4 energy = -74.9658316072 delta = 2.66196e-04 733 integrals iter 5 energy = -74.9658316131 delta = 4.63000e-05 733 integrals iter 6 energy = -74.9658316131 delta = 1.48151e-06 733 integrals iter 7 energy = -74.9658316131 delta = 5.97052e-07 733 integrals iter 8 energy = -74.9658316131 delta = 1.10616e-07 HOMO is 5 A = -0.392522 LUMO is 6 A = 0.580865 total scf energy = -74.9658316131 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0104648961 0.0000000000 0.0002083849 2 H 0.0059383751 -0.0000000000 -0.0044843633 3 H 0.0045265211 -0.0000000000 0.0042759784 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 = 8.8618887010 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90079 Minimum orthogonalization residual = 0.366503 733 integrals iter 1 energy = -74.9657798824 delta = 7.76145e-01 733 integrals iter 2 energy = -74.9658383599 delta = 2.85608e-03 733 integrals iter 3 energy = -74.9658429089 delta = 8.96844e-04 733 integrals iter 4 energy = -74.9658433745 delta = 3.73189e-04 733 integrals iter 5 energy = -74.9658433946 delta = 7.35201e-05 733 integrals iter 6 energy = -74.9658433951 delta = 1.27858e-05 733 integrals iter 7 energy = -74.9658433952 delta = 1.01155e-06 733 integrals iter 8 energy = -74.9658433952 delta = 3.13170e-07 HOMO is 5 A = -0.392581 LUMO is 6 A = 0.577457 total scf energy = -74.9658433952 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0011575988 0.0000000000 0.0080213077 2 H 0.0034815234 -0.0000000000 -0.0035250224 3 H -0.0046391222 -0.0000000000 -0.0044962853 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 = 8.9071572584 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90433 Minimum orthogonalization residual = 0.363008 733 integrals iter 1 energy = -74.9658242646 delta = 7.77879e-01 733 integrals iter 2 energy = -74.9658747017 delta = 3.32101e-03 733 integrals iter 3 energy = -74.9658816935 delta = 1.28642e-03 733 integrals iter 4 energy = -74.9658825251 delta = 5.41436e-04 733 integrals iter 5 energy = -74.9658825460 delta = 7.14865e-05 733 integrals iter 6 energy = -74.9658825465 delta = 1.13557e-05 HOMO is 5 A = -0.392263 LUMO is 6 A = 0.581150 total scf energy = -74.9658825465 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0029153275 0.0000000000 -0.0021987721 2 H -0.0004345813 -0.0000000000 0.0023129217 3 H -0.0024807462 -0.0000000000 -0.0001141496 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 = 8.9111240953 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90711 Minimum orthogonalization residual = 0.362701 733 integrals iter 1 energy = -74.9658086051 delta = 7.76504e-01 733 integrals iter 2 energy = -74.9658291525 delta = 1.47225e-03 733 integrals iter 3 energy = -74.9658312402 delta = 5.82723e-04 733 integrals iter 4 energy = -74.9658314710 delta = 2.64297e-04 733 integrals iter 5 energy = -74.9658314766 delta = 4.51877e-05 733 integrals iter 6 energy = -74.9658314766 delta = 1.58610e-06 733 integrals iter 7 energy = -74.9658314766 delta = 6.86299e-07 733 integrals iter 8 energy = -74.9658314766 delta = 1.04507e-07 HOMO is 5 A = -0.392725 LUMO is 6 A = 0.582158 total scf energy = -74.9658314766 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0104953739 0.0000000000 -0.0003671690 2 H -0.0060248310 -0.0000000000 0.0045940837 3 H -0.0044705429 -0.0000000000 -0.0042269147 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 4390.80 2 4139.80 3 2170.05 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 64.0042 15.2974 Evib(T) = 0.0007 0.0002 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 73.9208 17.6675 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) = 50.4186 12.0503 S_vib(T) = 0.0027 0.0006 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 195.2232 46.6595 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.72373, 1.15840, 1.88213 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 33.5129, 20.9377, 12.8866 Electronic degeneracy: 1 Function Parameters: value_accuracy = 1.048111e-08 (1.000000e-07) gradient_accuracy = 1.048111e-06 (4.821210e-07) 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 0.4238984290] 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" SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.9061536070 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90602 Minimum orthogonalization residual = 0.363205 733 integrals iter 1 energy = -74.9658730630 delta = 7.76776e-01 733 integrals iter 2 energy = -74.9658997901 delta = 1.45039e-03 733 integrals iter 3 energy = -74.9659011269 delta = 3.65503e-04 733 integrals iter 4 energy = -74.9659011873 delta = 9.04716e-05 733 integrals iter 5 energy = -74.9659011889 delta = 1.87888e-05 733 integrals iter 6 energy = -74.9659011889 delta = 1.09630e-06 733 integrals iter 7 energy = -74.9659011889 delta = 4.89469e-07 HOMO is 5 A = -0.392617 LUMO is 6 A = 0.581763 total scf energy = -74.9659011889 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 = [ 5 ] The following keywords in "h2ofrq_scfsto3gc1optfrq.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.86 0.87 NAO: 0.03 0.03 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 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: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 calc: 0.30 0.31 compute gradient: 0.18 0.17 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.02 overlap gradient: 0.01 0.01 two electron gradient: 0.14 0.14 contribution: 0.03 0.03 start thread: 0.03 0.03 stop thread: 0.00 0.00 setup: 0.11 0.11 vector: 0.10 0.13 density: 0.01 0.00 evals: 0.00 0.01 extrap: 0.00 0.01 fock: 0.04 0.03 accum: 0.00 0.00 ao_gmat: 0.04 0.03 start thread: 0.01 0.02 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: 0.01 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.00 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: 0.00 0.00 hessian: 0.39 0.40 compute gradient: 0.22 0.23 nuc rep: 0.00 0.00 one electron gradient: 0.04 0.03 overlap gradient: 0.01 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: 0.14 0.15 density: 0.01 0.01 evals: 0.01 0.01 extrap: 0.02 0.02 fock: 0.04 0.05 accum: 0.00 0.00 ao_gmat: 0.03 0.04 start thread: 0.03 0.03 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.01 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 13:35:45 2002