MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n97 Start Time: Sun Jan 9 18:48:12 2005 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/src/SC/lib/atominfo.kv. IntCoorGen: generated 9 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 6 coordinates found 4 variable coordinates found 0 constant coordinates Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 9 3 Maximum orthogonalization residual = 1.97637 Minimum orthogonalization residual = 0.273929 docc = [ 7 2 ] nbasis = 12 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 26045 bytes integral cache = 31972707 bytes nuclear repulsion energy = 18.1371373021 3634 integrals iter 1 energy = -338.3388187808 delta = 6.57476e-01 3622 integrals iter 2 energy = -338.6241201908 delta = 1.66433e-01 3634 integrals iter 3 energy = -338.6296004108 delta = 2.56912e-02 3634 integrals iter 4 energy = -338.6301007379 delta = 1.05465e-02 3634 integrals iter 5 energy = -338.6301095294 delta = 1.34679e-03 3632 integrals iter 6 energy = -338.6301096873 delta = 1.87478e-04 3634 integrals iter 7 energy = -338.6301097181 delta = 3.97256e-06 HOMO is 7 A' = -0.273200 LUMO is 3 A" = 0.524454 total scf energy = -338.6301097181 Projecting the guess density. The number of electrons in the guess density = 18 Using symmetric orthogonalization. n(basis): 23 9 Maximum orthogonalization residual = 7.03017 Minimum orthogonalization residual = 0.00125722 The number of electrons in the projected density = 17.9761 docc = [ 7 2 ] nbasis = 32 Molecular formula H3P MPQC options: matrixkit = filename = basis2_ph3scf631ppgscs restart_file = basis2_ph3scf631ppgscs.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 159072 bytes integral cache = 31832480 bytes nuclear repulsion energy = 18.1371373021 122592 integrals iter 1 energy = -342.2621853725 delta = 2.39998e-01 122592 integrals iter 2 energy = -342.4377478259 delta = 5.20858e-02 122590 integrals iter 3 energy = -342.4445310875 delta = 1.42052e-02 122592 integrals iter 4 energy = -342.4452075601 delta = 3.64666e-03 122588 integrals iter 5 energy = -342.4452694173 delta = 1.16386e-03 122592 integrals iter 6 energy = -342.4452727541 delta = 2.23798e-04 122588 integrals iter 7 energy = -342.4452728913 delta = 4.58636e-05 122592 integrals iter 8 energy = -342.4452728953 delta = 8.51461e-06 122583 integrals iter 9 energy = -342.4452728957 delta = 2.74467e-06 122592 integrals iter 10 energy = -342.4452728957 delta = 4.80544e-07 122588 integrals iter 11 energy = -342.4452728957 delta = 8.07561e-08 122592 integrals iter 12 energy = -342.4452728957 delta = 2.65599e-08 HOMO is 7 A' = -0.366079 LUMO is 8 A' = 0.044740 total scf energy = -342.4452728957 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 P 0.0010831287 -0.0411363333 0.0000000000 2 H 0.0047066759 0.0134902741 -0.0083763303 3 H 0.0047066759 0.0134902741 0.0083763303 4 H -0.0104964804 0.0141557852 0.0000000000 Value of the MolecularEnergy: -342.4452728957 Gradient of the MolecularEnergy: 1 -0.0240879465 2 -0.0009073201 3 -0.0168312583 4 0.0000331953 Function Parameters: value_accuracy = 3.580857e-09 (1.000000e-08) (computed) gradient_accuracy = 3.580857e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 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: H3P molecule: ( symmetry = cs unit = "angstrom" { n atoms geometry }={ 1 P [ -0.0030062008 0.4698128553 0.0000000000] 2 H [ -0.6149106543 -0.1558454669 1.0546274364] 3 H [ -0.6149106543 -0.1558454669 -1.0546274364] 4 H [ 1.2128275196 -0.1581219416 0.0000000000] } ) Atomic Masses: 30.97376 1.00783 1.00783 1.00783 Bonds: STRE s1 1.37044 1 2 P-H STRE s2 1.37044 1 3 P-H STRE s3 1.36841 1 4 P-H Bends: BEND b1 100.62737 2 1 3 H-P-H BEND b2 100.79065 2 1 4 H-P-H BEND b3 100.79065 3 1 4 H-P-H Out of Plane: OUT o1 73.05249 2 1 3 4 H-P-H-H OUT o2 -73.05249 3 1 2 4 H-P-H-H OUT o3 72.95148 4 1 2 3 H-P-H-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 32 nshell = 15 nprim = 33 name = "6-31++G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 P 0.157020 5.480258 9.321084 0.041639 2 H -0.052303 1.052303 3 H -0.052303 1.052303 4 H -0.052413 1.052413 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 9 docc = [ 7 2 ] The following keywords in "basis2_ph3scf631ppgscs.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.68 0.68 NAO: 0.02 0.02 calc: 0.56 0.56 compute gradient: 0.23 0.23 nuc rep: 0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.00 0.01 two electron gradient: 0.21 0.21 contribution: 0.14 0.14 start thread: 0.14 0.14 stop thread: 0.00 0.00 setup: 0.07 0.07 vector: 0.32 0.32 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 0.28 0.29 accum: 0.00 0.00 ao_gmat: 0.25 0.25 start thread: 0.25 0.25 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: 0.02 0.02 input: 0.10 0.10 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.02 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.01 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: 0.01 0.00 End Time: Sun Jan 9 18:48:13 2005