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 14:06:48 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 ] OSSSCF::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_osshf restart_file = methods_osshf.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 iter 1 energy = -38.7265034043 delta = 7.28275e-02 iter 2 energy = -38.8262839537 delta = 1.98297e-02 iter 3 energy = -38.8324722237 delta = 4.18117e-03 iter 4 energy = -38.8336054019 delta = 1.81921e-03 iter 5 energy = -38.8338483664 delta = 9.31743e-04 iter 6 energy = -38.8338919529 delta = 5.26658e-04 iter 7 energy = -38.8338937209 delta = 1.18804e-04 iter 8 energy = -38.8338938534 delta = 2.74516e-05 iter 9 energy = -38.8338938813 delta = 1.43484e-05 iter 10 energy = -38.8338938847 delta = 5.20636e-06 iter 11 energy = -38.8338938851 delta = 2.06771e-06 iter 12 energy = -38.8338938851 delta = 5.57785e-07 iter 13 energy = -38.8338938851 delta = 2.22007e-07 iter 14 energy = -38.8338938851 delta = 6.15597e-08 iter 15 energy = -38.8338938851 delta = 1.76014e-08 HOMO is 1 B1 = -0.115205 LUMO is 4 A1 = 0.168987 total scf energy = -38.8338938851 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0833007931 2 H -0.0000000000 -0.0185916976 0.0416503966 3 H -0.0000000000 0.0185916976 0.0416503966 Value of the MolecularEnergy: -38.8338938851 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0000000000 3 -0.0833007931 4 -0.0000000000 5 -0.0185916976 6 0.0416503966 7 -0.0000000000 8 0.0185916976 9 0.0416503966 Function Parameters: value_accuracy = 4.796276e-09 (1.000000e-08) (computed) gradient_accuracy = 4.796276e-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 OSSSCF Parameters: ndocc = 3 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] CPU Wall mpqc: 1.26 1.27 calc: 0.96 0.96 compute gradient: 0.28 0.28 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: 0.68 0.68 density: 0.00 0.01 evals: 0.03 0.02 extrap: 0.02 0.04 fock: 0.58 0.58 start thread: 0.16 0.16 stop thread: 0.02 0.02 input: 0.30 0.31 vector: 0.13 0.14 density: 0.01 0.01 evals: 0.02 0.01 extrap: 0.03 0.02 fock: 0.07 0.09 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:06:49 2002