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 14:06:49 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. 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. OSSSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] TCSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.0584204789 delta = 5.64824e-01 iter 2 energy = -38.2864078942 delta = 1.34045e-01 iter 3 energy = -38.3033096719 delta = 4.41802e-02 iter 4 energy = -38.3054052273 delta = 2.38301e-02 iter 5 energy = -38.3056263274 delta = 4.79339e-03 iter 6 energy = -38.3056568097 delta = 1.32520e-03 iter 7 energy = -38.3056579824 delta = 5.29435e-04 iter 8 energy = -38.3056580300 delta = 7.26322e-05 iter 9 energy = -38.3056580347 delta = 2.56425e-05 iter 10 energy = -38.3056580353 delta = 8.62734e-06 iter 11 energy = -38.3056580353 delta = 3.01700e-06 iter 12 energy = -38.3056580354 delta = 1.04039e-06 HOMO is 1 B1 = 0.009164 LUMO is 2 B2 = 0.707125 total scf energy = -38.3056580354 Projecting the guess density. The number of electrons in the guess density = 8 Using symmetric orthogonalization. n(SO): 14 2 5 9 Maximum orthogonalization residual = 4.53967 Minimum orthogonalization residual = 0.0225907 The number of electrons in the projected density = 7.99575 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = methods_tchf restart_file = methods_tchf.ckpt restart = yes 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 nuclear repulsion energy = 6.0605491858 c1 = 0.9713976 c2 = -0.2374589 iter 1 energy = -38.8008019222 delta = 9.43113e-02 c1 = 0.9684479 c2 = -0.2492162 iter 2 energy = -38.8939617264 delta = 2.72469e-02 c1 = 0.9692361 c2 = -0.2461328 iter 3 energy = -38.9047539454 delta = 8.34143e-03 c1 = 0.9722365 c2 = -0.2340002 iter 4 energy = -38.9073464065 delta = 3.37465e-03 c1 = 0.9749404 c2 = -0.2224663 iter 5 energy = -38.9082105024 delta = 2.35499e-03 c1 = 0.9780212 c2 = -0.2085057 iter 6 energy = -38.9086583500 delta = 3.57669e-03 c1 = 0.9796322 c2 = -0.2008001 iter 7 energy = -38.9087325401 delta = 2.24701e-03 c1 = 0.9799707 c2 = -0.1991419 iter 8 energy = -38.9087536224 delta = 7.01807e-04 c1 = 0.9800118 c2 = -0.1989395 iter 9 energy = -38.9087645324 delta = 3.90797e-04 c1 = 0.9800802 c2 = -0.1986021 iter 10 energy = -38.9087661040 delta = 1.62230e-04 c1 = 0.9801240 c2 = -0.1983861 iter 11 energy = -38.9087664421 delta = 7.96860e-05 c1 = 0.9801539 c2 = -0.1982382 iter 12 energy = -38.9087665342 delta = 5.10270e-05 c1 = 0.9801682 c2 = -0.1981676 iter 13 energy = -38.9087665616 delta = 2.61496e-05 c1 = 0.9801764 c2 = -0.1981266 iter 14 energy = -38.9087665707 delta = 1.42706e-05 c1 = 0.9801811 c2 = -0.1981034 iter 15 energy = -38.9087665737 delta = 7.70557e-06 c1 = 0.9801837 c2 = -0.1980907 iter 16 energy = -38.9087665747 delta = 4.38179e-06 c1 = 0.9801850 c2 = -0.1980840 iter 17 energy = -38.9087665750 delta = 2.40044e-06 c1 = 0.9801857 c2 = -0.1980809 iter 18 energy = -38.9087665751 delta = 1.28276e-06 c1 = 0.9801860 c2 = -0.1980792 iter 19 energy = -38.9087665751 delta = 6.41461e-07 c1 = 0.9801862 c2 = -0.1980782 iter 20 energy = -38.9087665751 delta = 3.42612e-07 c1 = 0.9801863 c2 = -0.1980776 iter 21 energy = -38.9087665751 delta = 2.00399e-07 c1 = 0.9801864 c2 = -0.1980772 iter 22 energy = -38.9087665751 delta = 1.20766e-07 c1 = 0.9801865 c2 = -0.1980770 iter 23 energy = -38.9087665751 delta = 6.58901e-08 c1 = 0.9801865 c2 = -0.1980769 iter 24 energy = -38.9087665751 delta = 3.88376e-08 c1 = 0.9801865 c2 = -0.1980768 iter 25 energy = -38.9087665751 delta = 2.31885e-08 c1 = 0.9801865 c2 = -0.1980768 iter 26 energy = -38.9087665751 delta = 1.36313e-08 HOMO is 1 B1 = 0.191470 LUMO is 4 A1 = 0.164297 total scf energy = -38.9087665751 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0028924782 2 H -0.0000000000 0.0006732439 0.0014462391 3 H -0.0000000000 -0.0006732439 0.0014462391 Value of the MolecularEnergy: -38.9087665751 Gradient of the MolecularEnergy: 1 0.0000000000 2 -0.0000000000 3 -0.0028924782 4 -0.0000000000 5 0.0006732439 6 0.0014462391 7 -0.0000000000 8 -0.0006732439 9 0.0014462391 Function Parameters: value_accuracy = 8.191379e-09 (1.000000e-08) (computed) gradient_accuracy = 8.191379e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 2 H [ -0.0000000000 0.8570000000 0.5960000000] 3 H [ -0.0000000000 -0.8570000000 0.5960000000] } ) Atomic Masses: 12.00000 1.00783 1.00783 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF Parameters: maxiter = 200 density_reset_frequency = 10 level_shift = 0.250000 TCSCF Parameters: ndocc = 3 occa = 1.921531 occb = 0.078469 ci1 = 0.980187 ci2 = -0.198077 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] CPU Wall mpqc: 1.87 1.91 calc: 1.54 1.60 compute gradient: 0.28 0.29 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 0.24 0.24 vector: 1.26 1.31 density: 0.03 0.03 evals: 0.03 0.05 extrap: 0.09 0.08 fock: 1.07 1.11 start thread: 0.26 0.26 stop thread: 0.00 0.03 input: 0.32 0.31 vector: 0.14 0.14 density: 0.00 0.01 evals: 0.01 0.01 extrap: 0.02 0.02 fock: 0.10 0.09 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:06:51 2002