MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@brio Start Time: Thu Jul 7 20:51:08 2005 Using ProcMessageGrp for message passing (number of nodes = 1). Using ProcThreadGrp 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 /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv. Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/3-21g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 7 4 0 2 0 2 7 4 Maximum orthogonalization residual = 3.24125 Minimum orthogonalization residual = 0.0547209 docc = [ 3 1 0 0 0 1 2 1 ] nbasis = 26 Molecular formula C2H4 MPQC options: matrixkit = filename = mbpt_mp2mem_dyn restart_file = mbpt_mp2mem_dyn.ckpt restart = no checkpoint = yes savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes Entered memgrp based MP2 routine nproc = 1 Memory available per node: 16000000 Bytes Static memory used per node: 15824 Bytes Total memory used per node: 301552 Bytes Memory required for one pass: 301552 Bytes Minimum memory required: 67552 Bytes Batch size: 6 Using dynamic load balancing. npass rest nbasis nshell nfuncmax 1 0 26 14 4 nocc nvir nfzc nfzv 8 18 2 2 SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 26.3555332531 integral intermediate storage = 39921 bytes integral cache = 15954463 bytes 21556 integrals iter 1 energy = -76.8243749043 delta = 1.79716e-01 22939 integrals iter 2 energy = -77.3365579427 delta = 6.02281e-02 21920 integrals iter 3 energy = -77.3520793275 delta = 1.29418e-02 23332 integrals iter 4 energy = -77.3534382711 delta = 3.38740e-03 22096 integrals iter 5 energy = -77.3535159962 delta = 1.09708e-03 23565 integrals iter 6 energy = -77.3535183440 delta = 1.78527e-04 23797 integrals iter 7 energy = -77.3535183577 delta = 9.39277e-06 21928 integrals iter 8 energy = -77.3535183571 delta = 2.70518e-06 24144 integrals iter 9 energy = -77.3535183581 delta = 3.21725e-07 24269 integrals iter 10 energy = -77.3535183581 delta = 1.52249e-08 HOMO is 1 B1u = -0.270241 LUMO is 1 B3g = 0.056498 total scf energy = -77.3535183581 Memory used for integral intermediates: 105355 Bytes Memory used for integral storage: 15593093 Bytes Size of global distributed array: 259584 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 0.000% complete (0 of 105) working on shell pair ( 4 1), 10.476% complete (11 of 105) working on shell pair ( 6 1), 20.952% complete (22 of 105) working on shell pair ( 7 5), 31.429% complete (33 of 105) working on shell pair ( 8 8), 41.905% complete (44 of 105) working on shell pair ( 10 0), 52.381% complete (55 of 105) working on shell pair ( 11 0), 62.857% complete (66 of 105) working on shell pair ( 11 11), 73.333% complete (77 of 105) working on shell pair ( 12 10), 83.810% complete (88 of 105) working on shell pair ( 13 8), 94.286% complete (99 of 105) End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 0.000% complete (0 of 105) working on shell pair ( 4 1), 10.476% complete (11 of 105) working on shell pair ( 6 1), 20.952% complete (22 of 105) working on shell pair ( 7 5), 31.429% complete (33 of 105) working on shell pair ( 8 8), 41.905% complete (44 of 105) working on shell pair ( 10 0), 52.381% complete (55 of 105) working on shell pair ( 11 0), 62.857% complete (66 of 105) working on shell pair ( 11 11), 73.333% complete (77 of 105) working on shell pair ( 12 10), 83.810% complete (88 of 105) working on shell pair ( 13 8), 94.286% complete (99 of 105) End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.22717887 1 B1u 1 B1u -> 1 B3g 1 B3g (+-+-) 2 0.09715165 1 B1u 3 Ag -> 1 B3g 3 B2u (+-+-) 3 -0.08412658 1 B1u 3 Ag -> 3 B2u 1 B3g (++++) 4 -0.07309950 3 Ag 3 Ag -> 3 B2u 3 B2u (+-+-) 5 0.05129496 1 B1u 3 Ag -> 1 B3g 4 B2u (+-+-) 6 -0.04576683 1 B1u 3 Ag -> 4 B2u 1 B3g (++++) 7 -0.03475816 3 Ag 3 Ag -> 4 B2u 3 B2u (+-+-) 8 0.03251121 1 B1u 2 Ag -> 1 B3g 3 B2u (+-+-) 9 -0.03019890 1 B1u 1 B1u -> 3 B2u 3 B2u (+-+-) 10 -0.02875342 1 B1u 1 B1u -> 2 B3g 1 B3g (+-+-) RHF energy [au]: -77.353518358080 MP2 correlation energy [au]: -0.230277727096 MP2 energy [au]: -77.583796085177 D1(MP2) = 0.04445817 S2 matrix 1-norm = 0.04445817 S2 matrix inf-norm = 0.04445817 S2 diagnostic = 0.01482911 Largest S2 values (unique determinants): 1 0.04445817 1 B1u -> 2 B1u 2 0.02210447 3 Ag -> 6 Ag 3 0.00701996 1 B1g -> 4 B1g 4 -0.00630871 2 Ag -> 4 Ag 5 -0.00451992 2 B2u -> 4 B2u 6 -0.00391519 1 B1g -> 2 B1g 7 -0.00384041 1 B3u -> 4 B3u 8 -0.00340176 3 Ag -> 5 Ag 9 -0.00274812 1 B1g -> 3 B1g 10 -0.00236470 1 B3u -> 2 B3u D2(MP1) = 0.27372881 CPHF: iter = 1 rms(P) = 0.0021886215 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001693587 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000172992 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000011034 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000632 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000000046 eps = 0.0000000100 Total MP2 gradient [au]: 1 C 0.0000000000 0.0656454264 0.0000000000 2 C -0.0000000000 -0.0656454264 0.0000000000 3 H 0.0044631899 0.0316602126 0.0000000000 4 H -0.0044631899 -0.0316602126 0.0000000000 5 H 0.0044631899 -0.0316602126 0.0000000000 6 H -0.0044631899 0.0316602126 0.0000000000 Value of the MolecularEnergy: -77.5837960852 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0656454264 3 0.0000000000 4 -0.0000000000 5 -0.0656454264 6 0.0000000000 7 0.0044631899 8 0.0316602126 9 0.0000000000 10 -0.0044631899 11 -0.0316602126 12 0.0000000000 13 0.0044631899 14 -0.0316602126 15 0.0000000000 16 -0.0044631899 17 0.0316602126 18 0.0000000000 MBPT2: Function Parameters: value_accuracy = 5.782633e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: C2H4 molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 C [ -0.0000000000 1.0094000000 0.0000000000] 2 C [ -0.0000000000 -1.0094000000 0.0000000000] 3 H [ 0.9174000000 1.6662000000 0.0000000000] 4 H [ -0.9174000000 -1.6662000000 0.0000000000] 5 H [ 0.9174000000 -1.6662000000 0.0000000000] 6 H [ -0.9174000000 1.6662000000 0.0000000000] } ) Atomic Masses: 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 Electronic basis: GaussianBasisSet: nbasis = 26 nshell = 14 nprim = 24 name = "3-21G" Reference Wavefunction: Function Parameters: value_accuracy = 5.782633e-09 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: C2H4 molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 C [ -0.0000000000 1.0094000000 0.0000000000] 2 C [ -0.0000000000 -1.0094000000 0.0000000000] 3 H [ 0.9174000000 1.6662000000 0.0000000000] 4 H [ -0.9174000000 -1.6662000000 0.0000000000] 5 H [ 0.9174000000 -1.6662000000 0.0000000000] 6 H [ -0.9174000000 1.6662000000 0.0000000000] } ) Atomic Masses: 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 Electronic basis: GaussianBasisSet: nbasis = 26 nshell = 14 nprim = 24 name = "3-21G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 8 docc = [ 3 1 0 0 0 1 2 1 ] CPU Wall mpqc: 0.97 0.97 calc: 0.90 0.90 mp2-mem: 0.90 0.90 Laj: 0.03 0.03 make_gmat for Laj: 0.02 0.02 gmat: 0.02 0.02 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.01 0.01 make_gmat for Wkj: 0.01 0.01 gmat: 0.01 0.01 cphf: 0.06 0.06 gmat: 0.05 0.06 hcore contrib.: 0.02 0.02 mp2 passes: 0.43 0.43 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.01 0.01 3.qbt+4.qbt+non-sep contrib.: 0.25 0.25 4. q.t.: 0.01 0.01 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.15 0.15 overlap contrib.: 0.01 0.00 sep 2PDM contrib.: 0.17 0.17 vector: 0.14 0.14 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.11 0.11 accum: 0.00 0.00 ao_gmat: 0.05 0.06 start thread: 0.05 0.06 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.02 sum: 0.00 0.00 symm: 0.03 0.03 input: 0.07 0.07 End Time: Thu Jul 7 20:51:09 2005