MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:46:29 2012 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/heber/install/share/mpqc/2.3.1/atominfo.kv. Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 17 Molecular formula CH4 MPQC options: matrixkit = filename = BondFragment00 restart_file = BondFragment00.ckpt restart = yes checkpoint = yes 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 = 13.4353379528 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.01935 Minimum orthogonalization residual = 0.0337148 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.7763906363 delta = 1.97161e-01 14163 integrals iter 2 energy = -39.9543190650 delta = 6.50954e-02 14118 integrals iter 3 energy = -39.9740428221 delta = 2.35287e-02 14163 integrals iter 4 energy = -39.9766949970 delta = 4.61447e-03 14142 integrals iter 5 energy = -39.9767385598 delta = 1.46117e-03 14163 integrals iter 6 energy = -39.9767398283 delta = 2.30994e-04 14163 integrals iter 7 energy = -39.9767398336 delta = 1.67153e-05 14112 integrals iter 8 energy = -39.9767398343 delta = 1.76494e-06 14163 integrals iter 9 energy = -39.9767398336 delta = 9.76572e-08 HOMO is 5 A = -0.542939 LUMO is 6 A = 0.294773 total scf energy = -39.9767398336 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0000000000 -0.0029432715 0.0041658943 2 H 0.0000000000 -0.0029432715 -0.0041658943 3 H -0.0041531263 0.0029465021 -0.0000000000 4 H 0.0041531267 0.0029465024 -0.0000000000 5 C -0.0000000004 -0.0000064615 0.0000000000 Value of the MolecularEnergy: -39.9767398336 Gradient of the MolecularEnergy: 1 0.0000000000 2 -0.0029432715 3 0.0041658943 4 0.0000000000 5 -0.0029432715 6 -0.0041658943 7 -0.0041531263 8 0.0029465021 9 -0.0000000000 10 0.0041531267 11 0.0029465024 12 -0.0000000000 13 -0.0000000004 14 -0.0000064615 15 0.0000000000 Computing molecular hessian from 19 displacements: Starting at displacement: 19 Hessian options: displacement: 0.0100000000 bohr gradient_accuracy: 0.0000100000 au eliminate_cubic_terms: yes only_totally_symmetric: no The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.43 2 3211.34 3 3211.30 4 3123.86 5 1742.45 6 1742.41 7 1531.01 8 1530.99 9 1530.98 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6256 29.7862 Evib(T) = 0.0433 0.0104 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 134.5848 32.1665 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 143.3501 34.2615 S_rot(T) = 63.0020 15.0578 S_vib(T) = 0.1645 0.0393 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 206.5166 49.3586 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19303, 3.19319 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 7.5960, 7.5960, 7.5956 Electronic degeneracy: 1 Function Parameters: value_accuracy = 3.716324e-09 (1.000000e-08) gradient_accuracy = 3.716324e-07 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: CH4 molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 H [ 6.7799073270 5.6293254190 7.6700000000] 2 H [ 6.7799073270 5.6293254190 5.8900000000] 3 H [ 5.8899536640 6.8879762560 6.7800000000] 4 H [ 7.6698609910 6.8879762560 6.7800000000] 5 C [ 6.7799073270 6.2586254190 6.7800000000] } ) Atomic Masses: 1.00783 1.00783 1.00783 1.00783 12.00000 Electronic basis: GaussianBasisSet: nbasis = 17 nshell = 11 nprim = 18 name = "3-21G" SCF Parameters: maxiter = 200 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 5 ] CPU Wall mpqc: 0.48 0.49 calc: 0.38 0.38 compute gradient: 0.14 0.14 nuc rep: 0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.00 0.00 two electron gradient: 0.12 0.12 contribution: 0.10 0.10 start thread: 0.10 0.10 stop thread: -0.00 0.00 setup: 0.01 0.01 vector: 0.24 0.24 density: 0.00 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 0.17 0.17 accum: 0.00 0.00 ao_gmat: 0.16 0.16 start thread: 0.16 0.16 stop thread: 0.00 0.00 init pmax: -0.00 0.00 local data: 0.00 0.00 setup: -0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.00 hessian: 0.00 0.00 input: 0.09 0.10 End Time: Sat Apr 21 15:46:30 2012