MPQC: Massively Parallel Quantum Chemistry Version 2.3.1-beta Machine: x86_64-unknown-linux-gnu User: mlleinin@pulsar Start Time: Tue Feb 21 01:14:10 2006 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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv. Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv. Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv. HSOSSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 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 Beginning iterations. Basis is STO-3G. 565 integrals iter 1 energy = -38.1820699187 delta = 5.64824e-01 565 integrals iter 2 energy = -38.4083575544 delta = 1.45984e-01 565 integrals iter 3 energy = -38.4168336215 delta = 3.56591e-02 565 integrals iter 4 energy = -38.4175716540 delta = 1.01929e-02 565 integrals iter 5 energy = -38.4176486511 delta = 4.37691e-03 565 integrals iter 6 energy = -38.4176552372 delta = 6.66000e-04 565 integrals iter 7 energy = -38.4176560606 delta = 2.30956e-04 565 integrals iter 8 energy = -38.4176560751 delta = 4.38489e-05 565 integrals iter 9 energy = -38.4176560764 delta = 1.13693e-05 565 integrals 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(basis): 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_kmlyp restart_file = ./methods_hsosks_kmlyp.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 Beginning iterations. Basis is 6-311G**. 76050 integrals Total integration points = 4009 Integrated electron density error = -0.000036058446 iter 1 energy = -38.9820519986 delta = 7.18094e-02 76171 integrals Total integration points = 11317 Integrated electron density error = -0.000001028864 iter 2 energy = -39.0570410421 delta = 1.80270e-02 76162 integrals Total integration points = 11317 Integrated electron density error = -0.000001029700 iter 3 energy = -39.0613931308 delta = 3.73008e-03 76172 integrals Total integration points = 24503 Integrated electron density error = -0.000001134462 iter 4 energy = -39.0618701538 delta = 1.25038e-03 76162 integrals Total integration points = 24503 Integrated electron density error = -0.000001150508 iter 5 energy = -39.0619524698 delta = 5.50894e-04 76142 integrals Total integration points = 24503 Integrated electron density error = -0.000001154485 iter 6 energy = -39.0619574141 delta = 1.51898e-04 76172 integrals Total integration points = 46071 Integrated electron density error = -0.000000000289 iter 7 energy = -39.0619582942 delta = 4.21777e-05 76111 integrals Total integration points = 46071 Integrated electron density error = -0.000000000299 iter 8 energy = -39.0619583104 delta = 1.12195e-05 76172 integrals Total integration points = 46071 Integrated electron density error = -0.000000000279 iter 9 energy = -39.0619583113 delta = 2.91216e-06 76121 integrals Total integration points = 46071 Integrated electron density error = -0.000000000280 iter 10 energy = -39.0619583113 delta = 9.13857e-07 76172 integrals Total integration points = 46071 Integrated electron density error = -0.000000000282 iter 11 energy = -39.0619583113 delta = 2.81621e-07 76157 integrals Total integration points = 46071 Integrated electron density error = -0.000000000282 iter 12 energy = -39.0619583113 delta = 8.29360e-08 76172 integrals Total integration points = 46071 Integrated electron density error = -0.000000000282 iter 13 energy = -39.0619583113 delta = 1.87160e-08 HOMO is 1 B1 = -0.161231 LUMO is 4 A1 = 0.097994 total scf energy = -39.0619583113 SCF::compute: gradient accuracy = 1.0000000e-06 Total integration points = 46071 Integrated electron density error = -0.000000000029 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0665300028 2 H -0.0000000000 -0.0114419380 0.0332650014 3 H 0.0000000000 0.0114419380 0.0332650014 Value of the MolecularEnergy: -39.0619583113 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0000000000 3 -0.0665300028 4 -0.0000000000 5 -0.0114419380 6 0.0332650014 7 0.0000000000 8 0.0114419380 9 0.0332650014 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters: Function Parameters: value_accuracy = 5.520011e-09 (1.000000e-08) (computed) gradient_accuracy = 5.520011e-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 Electronic basis: 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: Standard Density Functional: KMLYP Sum of Functionals: +0.5570000000000001 Hartree-Fock Exchange +0.4430000000000000 Object of type SlaterXFunctional +0.5520000000000000 Object of type VWN1LCFunctional +0.4480000000000000 Object of type LYPCFunctional Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 16.37 16.42 calc: 16.29 16.34 compute gradient: 6.70 6.73 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 6.69 6.72 grad: 6.69 6.72 integrate: 6.56 6.58 two-body: 0.08 0.08 vector: 9.58 9.61 density: 0.01 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 9.48 9.52 integrate: 9.26 9.29 start thread: 0.11 0.11 stop thread: 0.00 0.00 input: 0.08 0.08 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Tue Feb 21 01:14:26 2006