argument 1 = s2.nw Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = bl0.psc.teragrid.org program = nwchem date = Fri Sep 9 08:48:57 2011 compiled = Thu_Sep_08_10:46:32_2011 source = /usr/users/4/stbrown/nwchem-6.0 nwchem branch = 6.0 input = s2.nw prefix = s2. data base = ./s2.db status = startup nproc = 16 time left = -1s Memory information ------------------ heap = 3276801 doubles = 25.0 Mbytes stack = 3276801 doubles = 25.0 Mbytes global = 6553600 doubles = 50.0 Mbytes (distinct from heap & stack) total = 13107202 doubles = 100.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- S2 local basis DFT ------------------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ORDER OF PRIMARY AXIS IS BEING SET TO 4 D4H symmetry detected ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 -0.97500000 2 S 16.0000 0.00000000 0.00000000 0.97500000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 69.4714747405 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name D4h Group number 28 Group order 16 No. of unique centers 1 Symmetry unique atoms 1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.95000 XYZ format geometry ------------------- 2 geometry S 0.00000000 0.00000000 -0.97500000 S 0.00000000 0.00000000 0.97500000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 S | 1 S | 3.68497 | 1.95000 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- S (Sulphur) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.19171000E+04 0.001869 1 S 3.30149000E+03 0.014230 1 S 7.54146000E+02 0.069696 1 S 2.12711000E+02 0.238487 1 S 6.79896000E+01 0.483307 1 S 2.30515000E+01 0.338074 2 S 4.23735000E+02 -0.002377 2 S 1.00710000E+02 -0.031693 2 S 3.21599000E+01 -0.113317 2 S 1.18079000E+01 0.056090 2 S 4.63110000E+00 0.592255 2 S 1.87025000E+00 0.455006 3 P 4.23735000E+02 0.004061 3 P 1.00710000E+02 0.030681 3 P 3.21599000E+01 0.130452 3 P 1.18079000E+01 0.327205 3 P 4.63110000E+00 0.452851 3 P 1.87025000E+00 0.256042 4 S 2.61584000E+00 -0.250374 4 S 9.22167000E-01 0.066957 4 S 3.41287000E-01 1.054510 5 P 2.61584000E+00 -0.014511 5 P 9.22167000E-01 0.310263 5 P 3.41287000E-01 0.754483 6 S 1.17167000E-01 1.000000 7 P 1.17167000E-01 1.000000 8 D 6.50000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-31G* 8 19 4s3p1d NWChem SCF Module ----------------- S2 local basis DFT ao basis = "ao basis" functions = 38 atoms = 2 closed shells = 16 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = ./s2.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-31G* 8 19 4s3p1d Symmetry analysis of basis -------------------------- a1g 9 a1u 0 a2g 0 a2u 9 b1g 1 b1u 1 b2g 1 b2u 1 eg 8 eu 8 Forming initial guess at 1.1s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -794.91136191 Non-variational initial energy ------------------------------ Total energy = -795.018870 1-e energy = -1237.375336 2-e energy = 372.884991 HOMO = -0.192558 LUMO = -0.192558 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Warning - the HOMO and LUMO are degenerate and you are using symmetry. This can lead to non-variational energies and poor convergence. Modify the initial guess, or use an open-shell wavefunction, or turn off symmetry. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu Orbital symmetries: 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 6 a2u 7 eu 8 eu 9 eg 10 eg 11 a1g 12 a2u 13 a1g 14 eu 15 eu 16 eg 17 eg 18 a2u 19 a1g 20 a1g 21 a2u 22 eu 23 eu 24 eg 25 eg 26 a2u Starting SCF solution at 1.2s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 5.909D+03 #integrals = 5.338D+04 #direct = 0.0% #cached =100.0% Integral file = ./s2.aoints.00 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -794.9462941972 3.36D-01 1.46D-01 1.2 Setting level-shift to 2.00 to force positive preconditioner 2 -794.9562493292 9.42D-02 5.06D-02 1.2 Setting level-shift to 2.00 to force positive preconditioner 3 -794.9567622260 3.57D-02 2.21D-02 1.2 Setting level-shift to 2.00 to force positive preconditioner 4 -794.9566537683 1.27D-02 7.96D-03 1.3 Setting level-shift to 2.00 to force positive preconditioner 5 -794.9566012533 8.14D-03 5.41D-03 1.3 6 -794.9565126511 3.24D-05 1.68D-05 1.4 Final RHF results ------------------ Total SCF energy = -794.956512651070 One-electron energy = -1236.612886283519 Two-electron energy = 372.184898891976 Nuclear repulsion energy = 69.471474740473 Time for solution = 1.3s Symmetry analysis of molecular orbitals - final ----------------------------------------------- Numbering of irreducible representations: 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu Orbital symmetries: 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 6 a2u 7 eu 8 eu 9 eg 10 eg 11 a1g 12 a2u 13 a1g 14 eu 15 eu 16 eg 17 eg 18 a2u 19 a1g 20 a1g 21 a2u 22 eu 23 eu 24 eg 25 eg 26 a2u Final eigenvalues ----------------- 1 1 -92.0293 2 -92.0293 3 -9.0356 4 -9.0353 5 -6.7170 6 -6.7164 7 -6.7146 8 -6.7146 9 -6.7145 10 -6.7145 11 -1.0832 12 -0.8153 13 -0.5220 14 -0.4715 15 -0.4715 16 -0.2014 17 -0.2014 18 0.1246 19 0.3753 20 0.4347 21 0.4994 22 0.5009 23 0.5009 24 0.5517 25 0.5517 26 0.6491 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 7 Occ=2.000000D+00 E=-6.714583D+00 Symmetry=eu MO Center= 2.3D-37, 5.5D-37, 4.4D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648302 1 S py 23 0.648302 2 S py 22 0.270994 2 S px 3 0.270994 1 S px Vector 8 Occ=2.000000D+00 E=-6.714583D+00 Symmetry=eu MO Center= -3.3D-53, 1.4D-53, 1.6D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.648302 2 S px 3 0.648302 1 S px 4 -0.270994 1 S py 23 -0.270994 2 S py Vector 9 Occ=2.000000D+00 E=-6.714540D+00 Symmetry=eg MO Center= -3.1D-37, -1.4D-36, 2.8D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.590941 2 S py 4 0.590941 1 S py 22 -0.380046 2 S px 3 0.380046 1 S px Vector 10 Occ=2.000000D+00 E=-6.714540D+00 Symmetry=eg MO Center= 3.2D-17, -2.1D-17, 1.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.590941 1 S px 22 -0.590941 2 S px 4 -0.380046 1 S py 23 0.380046 2 S py Vector 11 Occ=2.000000D+00 E=-1.083181D+00 Symmetry=a1g MO Center= -8.3D-31, 2.0D-30, -2.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.473501 1 S s 25 0.473501 2 S s 21 -0.235662 2 S s 2 -0.235662 1 S s 10 0.155267 1 S s 29 0.155267 2 S s Vector 12 Occ=2.000000D+00 E=-8.153140D-01 Symmetry=a2u MO Center= -1.2D-17, 7.8D-18, -1.6D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.544512 1 S s 25 -0.544512 2 S s 29 -0.301577 2 S s 10 0.301577 1 S s 2 -0.255766 1 S s 21 0.255766 2 S s Vector 13 Occ=2.000000D+00 E=-5.219661D-01 Symmetry=a1g MO Center= 1.2D-31, -2.9D-31, -1.2D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.514850 1 S pz 28 -0.514850 2 S pz 5 -0.193999 1 S pz 24 0.193999 2 S pz 10 -0.181699 1 S s 29 -0.181699 2 S s 6 -0.176757 1 S s 25 -0.176757 2 S s 13 0.162612 1 S pz 32 -0.162612 2 S pz Vector 14 Occ=2.000000D+00 E=-4.714557D-01 Symmetry=eu MO Center= -1.0D-16, -1.8D-16, 4.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.452409 1 S py 27 0.452409 2 S py 12 0.231291 1 S py 31 0.231291 2 S py 23 -0.171287 2 S py 4 -0.171287 1 S py 26 0.151490 2 S px 7 0.151490 1 S px Vector 15 Occ=2.000000D+00 E=-4.714557D-01 Symmetry=eu MO Center= -1.5D-18, -3.2D-19, 6.5D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.452409 1 S px 26 0.452409 2 S px 30 0.231291 2 S px 11 0.231291 1 S px 22 -0.171287 2 S px 3 -0.171287 1 S px 8 -0.151490 1 S py 27 -0.151490 2 S py Vector 16 Occ=2.000000D+00 E=-2.014072D-01 Symmetry=eg MO Center= -1.1D-30, -9.7D-31, -8.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.430446 1 S py 27 -0.430446 2 S py 12 0.353908 1 S py 31 -0.353908 2 S py 7 0.271733 1 S px 26 -0.271733 2 S px 11 0.223416 1 S px 30 -0.223416 2 S px 4 -0.160379 1 S py 23 0.160379 2 S py Vector 17 Occ=0.000000D+00 E=-2.014072D-01 Symmetry=eg MO Center= 2.3D-20, -1.4D-20, 4.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.430445 1 S px 26 -0.430445 2 S px 11 0.353910 1 S px 30 -0.353910 2 S px 27 0.271733 2 S py 8 -0.271733 1 S py 31 0.223417 2 S py 12 -0.223417 1 S py 3 -0.160379 1 S px 22 0.160379 2 S px Vector 18 Occ=0.000000D+00 E= 1.246118D-01 Symmetry=a2u MO Center= -5.4D-18, 3.4D-18, 7.6D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.170111 1 S pz 32 1.170111 2 S pz 29 -1.033862 2 S s 10 1.033862 1 S s 28 0.393918 2 S pz 9 0.393918 1 S pz 6 0.230288 1 S s 25 -0.230288 2 S s Vector 19 Occ=0.000000D+00 E= 3.752961D-01 Symmetry=a1g MO Center= -8.1D-17, -2.4D-16, -8.3D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844357 1 S s 25 0.844357 2 S s 29 -0.821841 2 S s 10 -0.821841 1 S s 32 0.426574 2 S pz 13 -0.426574 1 S pz 38 0.285856 2 S dzz 19 0.285856 1 S dzz 9 0.268002 1 S pz 28 -0.268002 2 S pz Vector 20 Occ=0.000000D+00 E= 4.346903D-01 Symmetry=a1g MO Center= -2.3D-17, -7.0D-17, 2.3D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.780812 2 S pz 13 0.780812 1 S pz 10 -0.738956 1 S s 29 -0.738956 2 S s 9 -0.593024 1 S pz 28 0.593024 2 S pz 25 0.575864 2 S s 6 0.575864 1 S s Vector 21 Occ=0.000000D+00 E= 4.994105D-01 Symmetry=a2u MO Center= -1.1D-18, 7.3D-19, 7.9D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.833318 2 S s 10 -0.833318 1 S s 28 -0.744343 2 S pz 9 -0.744343 1 S pz 25 -0.649471 2 S s 6 0.649471 1 S s 32 0.512375 2 S pz 13 0.512375 1 S pz 24 0.193878 2 S pz 5 0.193878 1 S pz Vector 22 Occ=0.000000D+00 E= 5.008704D-01 Symmetry=eu MO Center= 5.1D-20, 1.6D-20, 1.3D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.796633 1 S px 26 0.796633 2 S px 11 -0.722676 1 S px 30 -0.722676 2 S px 27 0.247013 2 S py 8 0.247013 1 S py 12 -0.224081 1 S py 31 -0.224081 2 S py 22 -0.194393 2 S px 3 -0.194393 1 S px Vector 23 Occ=0.000000D+00 E= 5.008704D-01 Symmetry=eu MO Center= -2.3D-20, 7.4D-20, 3.0D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.796633 1 S py 27 0.796633 2 S py 12 -0.722676 1 S py 31 -0.722676 2 S py 7 -0.247013 1 S px 26 -0.247013 2 S px 11 0.224081 1 S px 30 0.224081 2 S px 23 -0.194393 2 S py 4 -0.194393 1 S py Vector 24 Occ=0.000000D+00 E= 5.517471D-01 Symmetry=eg MO Center= 5.3D-32, 6.1D-32, -3.0D-18, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.973192 1 S py 31 -0.973192 2 S py 27 0.726281 2 S py 8 -0.726281 1 S py 30 -0.614708 2 S px 11 0.614708 1 S px 26 0.458749 2 S px 7 -0.458749 1 S px 23 -0.175890 2 S py 4 0.175890 1 S py Vector 25 Occ=0.000000D+00 E= 5.517471D-01 Symmetry=eg MO Center= -8.1D-32, 3.8D-32, -3.3D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.973192 1 S px 30 -0.973192 2 S px 26 0.726281 2 S px 7 -0.726281 1 S px 12 -0.614708 1 S py 31 0.614708 2 S py 27 -0.458749 2 S py 8 0.458749 1 S py 3 0.175890 1 S px 22 -0.175890 2 S px Vector 26 Occ=0.000000D+00 E= 6.490957D-01 Symmetry=a2u MO Center= -4.9D-18, 3.1D-18, 1.8D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 3.421545 2 S s 10 -3.421545 1 S s 13 -2.110151 1 S pz 32 -2.110151 2 S pz 25 -1.147709 2 S s 6 1.147709 1 S s 28 0.584071 2 S pz 9 0.584071 1 S pz center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 217.073922392265 0.000000000000 0.000000000000 0.000000000000 217.073922392265 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 S 16 16.00 2.00 2.00 5.98 1.36 2.76 0.57 1.26 0.07 2 S 16 16.00 2.00 2.00 5.98 1.36 2.76 0.57 1.26 0.07 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 32.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -18.994895 0.000000 0.000000 2 1 1 0 -1.897654 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -20.802969 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -18.915944 0.000000 108.631776 Parallel integral file used 16 records with 0 large values Task times cpu: 1.4s wall: 3.6s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 893 893 4225 2231 1.11e+04 0 0 0 number of processes/call 1.50e+00 1.32e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 1.19e+07 3.14e+06 2.48e+06 0.00e+00 0.00e+00 0.00e+00 bytes remote: 3.46e+06 8.30e+05 1.62e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 66536 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 18 14 current total bytes 0 0 maximum total bytes 1067264 22509784 maximum total K-bytes 1068 22510 maximum total M-bytes 2 23 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 1.4s wall: 4.6s