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 14:13:27 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. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.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 = 1.93747 Minimum orthogonalization residual = 0.278081 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 = 6.0343091106 iter 1 energy = -38.1792911553 delta = 5.65162e-01 iter 2 energy = -38.4078199022 delta = 1.46736e-01 iter 3 energy = -38.4163894310 delta = 3.57511e-02 iter 4 energy = -38.4171436680 delta = 1.02895e-02 iter 5 energy = -38.4172227781 delta = 4.43592e-03 iter 6 energy = -38.4172297331 delta = 6.77638e-04 iter 7 energy = -38.4172305911 delta = 2.36563e-04 iter 8 energy = -38.4172306068 delta = 4.55043e-05 iter 9 energy = -38.4172306082 delta = 1.17598e-05 iter 10 energy = -38.4172306083 delta = 3.31045e-06 HOMO is 1 B1 = 0.003456 LUMO is 2 B2 = 0.699599 total scf energy = -38.4172306083 Projecting the guess density. The number of electrons in the guess density = 8 Using canonical orthogonalization. n(SO): 17 2 6 11 Maximum orthogonalization residual = 6.22505 Minimum orthogonalization residual = 0.00429792 The number of electrons in the projected density = 7.99685 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = orthog_ch2zapt2v1006311ppgssc2vt0can restart_file = orthog_ch2zapt2v1006311ppgssc2vt0can.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no write_pdb = no print_mole = yes print_timings = yes Just entered OPT2 program (opt2_v1) nproc = 1 Memory available per node: 32000000 Bytes Total memory used per node: 246372 Bytes Memory required for one pass: 246372 Bytes Minimum memory required: 93732 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv 1 0 36 16 5 3 2 33 0 0 SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 6.0343091106 iter 1 energy = -38.8398822700 delta = 6.04468e-02 iter 2 energy = -38.9066718860 delta = 1.37403e-02 iter 3 energy = -38.9116810426 delta = 2.87260e-03 iter 4 energy = -38.9123295344 delta = 9.20194e-04 iter 5 energy = -38.9124918499 delta = 5.53707e-04 iter 6 energy = -38.9125063157 delta = 2.09056e-04 iter 7 energy = -38.9125071355 delta = 7.05150e-05 iter 8 energy = -38.9125071952 delta = 2.51840e-05 iter 9 energy = -38.9125072059 delta = 6.97317e-06 iter 10 energy = -38.9125072071 delta = 3.40597e-06 iter 11 energy = -38.9125072074 delta = 1.17635e-06 iter 12 energy = -38.9125072075 delta = 6.35537e-07 iter 13 energy = -38.9125072075 delta = 2.25244e-07 iter 14 energy = -38.9125072075 delta = 6.03063e-08 iter 15 energy = -38.9125072075 delta = 3.13348e-08 HOMO is 1 B1 = -0.110722 LUMO is 4 A1 = 0.046998 total scf energy = -38.9125072075 Number of shell quartets for which AO integrals would have been computed without bounds checking: 18496 Number of shell quartets for which AO integrals were computed: 18496 ROHF energy [au]: -38.912507207495 OPT1 energy [au]: -39.041206904942 OPT2 second order correction [au]: -0.121730663546 OPT2 energy [au]: -39.034237871041 ZAPT2 correlation energy [au]: -0.120255610412 ZAPT2 energy [au]: -39.032762817907 Value of the MolecularEnergy: -39.0327628179 MBPT2: Function Parameters: value_accuracy = 8.184632e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 2 H [ -0.0000000000 0.8600000000 0.6000000000] 3 H [ -0.0000000000 -0.8600000000 0.6000000000] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.10887 1 2 C-H STRE s2 1.10887 1 3 C-H Bends: BEND b1 101.71203 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 36 nshell = 16 nprim = 27 name = "6-311++G**" Reference Wavefunction: Function Parameters: value_accuracy = 8.184632e-09 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) 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 0.8600000000 0.6000000000] 3 H [ -0.0000000000 -0.8600000000 0.6000000000] } ) Atomic Masses: 12.00000 1.00783 1.00783 GaussianBasisSet: nbasis = 36 nshell = 16 nprim = 27 name = "6-311++G**" SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 HSOSSCF Parameters: charge = 0 ndocc = 3 nsocc = 2 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] CPU Wall mpqc: 1.37 1.41 calc: 1.13 1.16 4. quart. tr.: 0.00 0.00 bcast0 socc_sum: 0.00 0.00 RS loop: 0.32 0.35 2. quart. tr.: 0.05 0.03 3. quart. tr.: 0.02 0.02 PQ loop: 0.23 0.28 bzerofast trans_int1: 0.01 0.00 bzerofast trans_int2: 0.01 0.01 sum int: 0.00 0.00 collect: 0.00 0.00 compute ecorr: 0.01 0.00 sum mo_int_do_so_vir: 0.00 0.00 vector: 0.78 0.77 density: 0.00 0.01 evals: 0.01 0.03 extrap: 0.05 0.04 fock: 0.68 0.67 start thread: 0.33 0.31 stop thread: 0.00 0.02 input: 0.24 0.25 vector: 0.08 0.09 density: 0.01 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.04 0.05 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:13:28 2002