Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv. MPQC: Massively Parallel Quantum Chemistry Version 2.2.3-snapshot Machine: x86_64-unknown-linux-gnu User: cljanss@quad Start Time: Thu Dec 16 12:11:04 2004 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 4). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 4 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv. Molecule: setting point group to c2v Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv. Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/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 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): 11 2 4 7 Maximum orthogonalization residual = 3.72707 Minimum orthogonalization residual = 0.0282842 The number of electrons in the projected density = 7.98992 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] MBPT2: auto-freezing 1 core orbitals Molecular formula CH2 MPQC options: matrixkit = filename = input_zapt2ch2 restart_file = input_zapt2ch2.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: 92204 Bytes Memory required for one pass: 92204 Bytes Minimum memory required: 39212 Bytes Batch size: 4 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv 1 0 24 11 5 2 2 21 1 0 SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 6.0605491858 31972 integrals iter 1 energy = -38.8370139427 delta = 1.43418e-01 31972 integrals iter 2 energy = -38.8997308562 delta = 2.31411e-02 31972 integrals iter 3 energy = -38.9050016920 delta = 5.74975e-03 31972 integrals iter 4 energy = -38.9057500413 delta = 2.14583e-03 31972 integrals iter 5 energy = -38.9058788953 delta = 1.03690e-03 31972 integrals iter 6 energy = -38.9058864144 delta = 3.00174e-04 31972 integrals iter 7 energy = -38.9058868448 delta = 8.03892e-05 31972 integrals iter 8 energy = -38.9058868822 delta = 2.39453e-05 31972 integrals iter 9 energy = -38.9058868879 delta = 1.05527e-05 31972 integrals iter 10 energy = -38.9058868884 delta = 3.14084e-06 31972 integrals iter 11 energy = -38.9058868885 delta = 1.24688e-06 31972 integrals iter 12 energy = -38.9058868885 delta = 5.68582e-07 31972 integrals iter 13 energy = -38.9058868885 delta = 1.94855e-07 31972 integrals iter 14 energy = -38.9058868885 delta = 8.28916e-08 31972 integrals iter 15 energy = -38.9058868885 delta = 3.22617e-08 31972 integrals iter 16 energy = -38.9058868885 delta = 1.29954e-08 HOMO is 1 B1 = -0.106383 LUMO is 4 A1 = 0.208404 total scf energy = -38.9058868885 Number of shell quartets for which AO integrals would have been computed without bounds checking: 4356 Number of shell quartets for which AO integrals were computed: 4356 ROHF energy [au]: -38.905886888507 OPT1 energy [au]: -39.009350129899 OPT2 second order correction [au]: -0.096728135904 OPT2 energy [au]: -39.002615024411 ZAPT2 correlation energy [au]: -0.095256254911 ZAPT2 energy [au]: -39.001143143418 Value of the MolecularEnergy: -39.0011431434 MBPT2: Function Parameters: value_accuracy = 4.984634e-07 (1.000000e-06) (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 -0.1000947116] 2 H [ -0.0000000000 0.8570000000 0.5959052884] 3 H [ -0.0000000000 -0.8570000000 0.5959052884] } ) Atomic Masses: 12.00000 1.00783 1.00783 GaussianBasisSet: nbasis = 24 nshell = 11 nprim = 24 name = "cc-pVDZ" Reference Wavefunction: Function Parameters: value_accuracy = 4.984634e-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 -0.1000947116] 2 H [ -0.0000000000 0.8570000000 0.5959052884] 3 H [ -0.0000000000 -0.8570000000 0.5959052884] } ) Atomic Masses: 12.00000 1.00783 1.00783 GaussianBasisSet: nbasis = 24 nshell = 11 nprim = 24 name = "cc-pVDZ" 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 ] The following keywords in "input_zapt2ch2.in" were ignored: mpqc:mole:total_charge CPU Wall mpqc: 0.31 0.43 calc: 0.21 0.32 4. quart. tr.: 0.00 0.00 bcast0 socc_sum: 0.00 0.00 RS loop: 0.04 0.08 2. quart. tr.: 0.00 0.00 3. quart. tr.: 0.00 0.00 PQ loop: 0.03 0.08 bzerofast trans_int1: 0.00 0.00 bzerofast trans_int2: 0.00 0.00 sum int: 0.00 0.00 collect: 0.00 0.00 compute ecorr: 0.00 0.00 sum mo_int_do_so_vir: 0.00 0.00 vector: 0.14 0.21 density: 0.01 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.08 0.15 start thread: 0.01 0.06 stop thread: 0.00 0.02 input: 0.10 0.11 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.02 0.02 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Thu Dec 16 12:11:04 2004