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 14:04:53 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_hsosks_b88 restart_file = methods_hsosks_b88.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 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.85464 max nsh/cell = 13 nuclear repulsion energy = 6.0605491858 Total integration points = 4049 Integrated electron density error = -0.000034618336 iter 1 energy = -38.8225844660 delta = 7.18094e-02 Total integration points = 11317 Integrated electron density error = -0.000001776397 iter 2 energy = -38.9030052032 delta = 2.16604e-02 Total integration points = 11317 Integrated electron density error = -0.000001427328 iter 3 energy = -38.9058894505 delta = 5.19535e-03 Total integration points = 24639 Integrated electron density error = -0.000000443288 iter 4 energy = -38.9070852115 delta = 1.89601e-03 Total integration points = 24639 Integrated electron density error = -0.000000450095 iter 5 energy = -38.9071197088 delta = 4.51246e-04 Total integration points = 46071 Integrated electron density error = 0.000000002163 iter 6 energy = -38.9071244195 delta = 1.47057e-04 Total integration points = 46071 Integrated electron density error = 0.000000002111 iter 7 energy = -38.9071246347 delta = 3.15280e-05 Total integration points = 46071 Integrated electron density error = 0.000000002192 iter 8 energy = -38.9071246665 delta = 1.10970e-05 Total integration points = 46071 Integrated electron density error = 0.000000002188 iter 9 energy = -38.9071246702 delta = 3.77044e-06 Total integration points = 46071 Integrated electron density error = 0.000000002185 iter 10 energy = -38.9071246704 delta = 9.68199e-07 Total integration points = 46071 Integrated electron density error = 0.000000002184 iter 11 energy = -38.9071246704 delta = 2.95617e-07 Total integration points = 46071 Integrated electron density error = 0.000000002184 iter 12 energy = -38.9071246704 delta = 8.60657e-08 Total integration points = 46071 Integrated electron density error = 0.000000002184 iter 13 energy = -38.9071246704 delta = 2.89979e-08 HOMO is 1 B1 = -0.104518 LUMO is 4 A1 = 0.070164 total scf energy = -38.9071246704 SCF::compute: gradient accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 13 ncell = 54760 ave nsh/cell = 1.85464 max nsh/cell = 13 Total integration points = 46071 Integrated electron density error = 0.000000002590 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0407665978 2 H -0.0000000000 -0.0235070237 0.0203832989 3 H -0.0000000000 0.0235070237 0.0203832989 Value of the MolecularEnergy: -38.9071246704 Gradient of the MolecularEnergy: 1 0.0000000000 2 -0.0000000000 3 -0.0407665978 4 -0.0000000000 5 -0.0235070237 6 0.0203832989 7 -0.0000000000 8 0.0235070237 9 0.0203832989 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters: Function Parameters: value_accuracy = 9.052459e-09 (1.000000e-08) (computed) gradient_accuracy = 9.052459e-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 ] Functional: Sum of Functionals: +1.0000000000000000 Object of type SlaterXFunctional +1.0000000000000000 Object of type Becke88XFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 32.27 45.29 calc: 32.01 45.03 compute gradient: 11.73 14.48 nuc rep: 0.00 0.00 one electron gradient: 0.03 0.03 overlap gradient: 0.01 0.01 two electron gradient: 11.69 14.44 grad: 11.69 14.44 integrate: 11.22 13.95 two-body: 0.19 0.21 vector: 20.27 30.55 density: 0.00 0.01 evals: 0.02 0.02 extrap: 0.04 0.04 fock: 19.91 30.19 integrate: 19.30 29.57 start thread: 0.13 0.14 stop thread: 0.00 0.02 input: 0.26 0.26 vector: 0.08 0.09 density: 0.01 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 0.05 0.05 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:05:39 2002