MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n118 Start Time: Sun Jan 9 18:48:16 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/sto-2g.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): 6 2 Maximum orthogonalization residual = 2.16204 Minimum orthogonalization residual = 0.270539 docc = [ 4 1 ] nbasis = 8 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 20487 bytes integral cache = 31978937 bytes nuclear repulsion energy = 11.9274502439 802 integrals iter 1 energy = -55.2019607415 delta = 5.97534e-01 802 integrals iter 2 energy = -55.4392428450 delta = 1.84249e-01 802 integrals iter 3 energy = -55.4516791940 delta = 4.62186e-02 802 integrals iter 4 energy = -55.4526444791 delta = 1.64315e-02 802 integrals iter 5 energy = -55.4526850309 delta = 3.57988e-03 802 integrals iter 6 energy = -55.4526875619 delta = 9.97984e-04 802 integrals iter 7 energy = -55.4526875628 delta = 1.81651e-05 HOMO is 4 A' = -0.343041 LUMO is 5 A' = 0.628812 total scf energy = -55.4526875628 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 6 2 Maximum orthogonalization residual = 2.15416 Minimum orthogonalization residual = 0.263731 The number of electrons in the projected density = 9.97022 docc = [ 4 1 ] nbasis = 8 Molecular formula H3N MPQC options: matrixkit = filename = basis1_nh3scfsto2gcs restart_file = basis1_nh3scfsto2gcs.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 = 13487 bytes integral cache = 31985937 bytes nuclear repulsion energy = 11.9274502439 802 integrals iter 1 energy = -53.8257252144 delta = 6.00860e-01 802 integrals iter 2 energy = -53.8295016554 delta = 2.05186e-02 802 integrals iter 3 energy = -53.8295703072 delta = 3.58779e-03 802 integrals iter 4 energy = -53.8295763331 delta = 1.21928e-03 802 integrals iter 5 energy = -53.8295771990 delta = 6.68806e-04 802 integrals iter 6 energy = -53.8295771995 delta = 1.20820e-05 802 integrals iter 7 energy = -53.8295771995 delta = 4.88308e-07 802 integrals iter 8 energy = -53.8295771995 delta = 3.06781e-08 HOMO is 4 A' = -0.318850 LUMO is 5 A' = 0.642486 total scf energy = -53.8295771995 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 N 0.0084740056 -0.0584723194 -0.0000000000 2 H 0.0065744521 0.0183641394 -0.0151628706 3 H 0.0065744521 0.0183641394 0.0151628706 4 H -0.0216229098 0.0217440406 0.0000000000 Value of the MolecularEnergy: -53.8295771995 Gradient of the MolecularEnergy: 1 -0.0233847140 2 -0.0056651521 3 -0.0368303199 4 0.0000223025 Function Parameters: value_accuracy = 2.678290e-09 (1.000000e-08) (computed) gradient_accuracy = 2.678290e-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: H3N molecule: ( symmetry = cs unit = "angstrom" { n atoms geometry }={ 1 N [ 0.0000000000 0.2523658570 0.0000000000] 2 H [ -0.4861505130 -0.0841219570 0.8247168660] 3 H [ -0.4861505130 -0.0841219570 -0.8247168660] 4 H [ 0.9523010250 -0.0841219570 0.0000000000] } ) Atomic Masses: 14.00307 1.00783 1.00783 1.00783 Bonds: STRE s1 1.01475 1 2 N-H STRE s2 1.01475 1 3 N-H STRE s3 1.01000 1 4 N-H Bends: BEND b1 108.72635 2 1 3 H-N-H BEND b2 109.95245 2 1 4 H-N-H BEND b3 109.95245 3 1 4 H-N-H Out of Plane: OUT o1 54.75160 2 1 3 4 H-N-H-H OUT o2 -54.75160 3 1 2 4 H-N-H-H OUT o3 54.14939 4 1 2 3 H-N-H-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 8 nshell = 5 nprim = 10 name = "STO-2G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 N -0.358666 3.412219 3.946447 2 H 0.119136 0.880864 3 H 0.119136 0.880864 4 H 0.120394 0.879606 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 4 1 ] The following keywords in "basis1_nh3scfsto2gcs.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 0.10 0.11 NAO: 0.00 0.00 calc: 0.03 0.02 compute gradient: 0.01 0.01 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.01 0.00 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.01 0.00 vector: 0.02 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 0.00 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 input: 0.07 0.08 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: 0.02 0.00 start thread: 0.02 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 End Time: Sun Jan 9 18:48:16 2005