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 14:04:07 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. HSOSSCF::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 ] HSOSSCF::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 = -38.1820699187 delta = 5.64824e-01 iter 2 energy = -38.4083575544 delta = 1.45984e-01 iter 3 energy = -38.4168336215 delta = 3.56591e-02 iter 4 energy = -38.4175716540 delta = 1.01929e-02 iter 5 energy = -38.4176486511 delta = 4.37691e-03 iter 6 energy = -38.4176552372 delta = 6.66000e-04 iter 7 energy = -38.4176560606 delta = 2.30956e-04 iter 8 energy = -38.4176560751 delta = 4.38489e-05 iter 9 energy = -38.4176560764 delta = 1.13693e-05 iter 10 energy = -38.4176560765 delta = 3.21030e-06 HOMO is 1 B1 = 0.003112 LUMO is 2 B2 = 0.704260 total scf energy = -38.4176560765 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 = 7.9958 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = methods_hsoshf restart_file = methods_hsoshf.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 = -38.8382607052 delta = 7.18094e-02 iter 2 energy = -38.9068437490 delta = 1.66394e-02 iter 3 energy = -38.9116477440 delta = 3.60591e-03 iter 4 energy = -38.9122675417 delta = 1.28951e-03 iter 5 energy = -38.9124039937 delta = 7.21310e-04 iter 6 energy = -38.9124129060 delta = 1.98223e-04 iter 7 energy = -38.9124134472 delta = 6.08712e-05 iter 8 energy = -38.9124134958 delta = 1.77139e-05 iter 9 energy = -38.9124135015 delta = 5.85094e-06 iter 10 energy = -38.9124135024 delta = 3.07326e-06 iter 11 energy = -38.9124135024 delta = 1.08501e-06 iter 12 energy = -38.9124135024 delta = 2.61109e-07 iter 13 energy = -38.9124135024 delta = 9.27811e-08 iter 14 energy = -38.9124135024 delta = 3.07395e-08 HOMO is 1 B1 = -0.107449 LUMO is 4 A1 = 0.174298 total scf energy = -38.9124135024 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0695083449 2 H -0.0000000000 -0.0104907699 0.0347541724 3 H -0.0000000000 0.0104907699 0.0347541724 Value of the MolecularEnergy: -38.9124135024 Gradient of the MolecularEnergy: 1 0.0000000000 2 -0.0000000000 3 -0.0695083449 4 -0.0000000000 5 -0.0104907699 6 0.0347541724 7 -0.0000000000 8 0.0104907699 9 0.0347541724 Function Parameters: value_accuracy = 7.358347e-09 (1.000000e-08) (computed) gradient_accuracy = 7.358347e-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 = 100 density_reset_frequency = 10 level_shift = 0.250000 HSOSSCF Parameters: charge = 0.0000000000 ndocc = 3 nsocc = 2 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] CPU Wall mpqc: 0.99 1.02 calc: 0.72 0.75 compute gradient: 0.22 0.25 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 0.18 0.21 vector: 0.50 0.50 density: 0.00 0.01 evals: 0.02 0.02 extrap: 0.04 0.03 fock: 0.41 0.42 start thread: 0.16 0.15 stop thread: 0.00 0.02 input: 0.27 0.26 vector: 0.09 0.09 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.06 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:04:08 2002