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bvp86 functional test

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start
echo
title ch3f_bvp86
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
f 0.0 0.0 1.383
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
#BVP86 functional
dft
xc vwn_5 1.0 becke88 1.0 perdew86 1.0
maxiter 100
end
task dft energy

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argument 1 = ch3f_bvp86.nw
============================== echo of input deck ==============================
start
echo
title ch3f_bvp86
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
f 0.0 0.0 1.383
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
#BVP86 functional
dft
xc vwn_5 1.0 becke88 1.0 perdew86 1.0
maxiter 100
end
task dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Tue Jun 18 22:23:54 2013
compiled = Thu_Jun_06_17:42:38_2013
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
nwchem revision = 24145
ga revision = 10380
input = ch3f_bvp86.nw
prefix = ch3f_bvp86.
data base = ./ch3f_bvp86.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
ch3f_bvp86
----------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 f 9.0000 0.00000000 0.00000000 1.38300000
3 h 1.0000 1.02800000 0.00000000 -0.35000000
4 h 1.0000 -0.51400000 0.89000000 -0.35000000
5 h 1.0000 -0.51400000 -0.89000000 -0.35000000
Atomic Mass
-----------
c 12.000000
f 18.998400
h 1.007825
Effective nuclear repulsion energy (a.u.) 37.4174025949
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 21.5372070918
XYZ format geometry
-------------------
5
geometry
c 0.00000000 0.00000000 0.00000000
f 0.00000000 0.00000000 1.38300000
h 1.02800000 0.00000000 -0.35000000
h -0.51400000 0.89000000 -0.35000000
h -0.51400000 -0.89000000 -0.35000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 f | 1 c | 2.61349 | 1.38300
3 h | 1 c | 2.05214 | 1.08595
4 h | 1 c | 2.05172 | 1.08572
5 h | 1 c | 2.05172 | 1.08572
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 f | 1 c | 3 h | 108.80
2 f | 1 c | 4 h | 108.81
2 f | 1 c | 5 h | 108.81
3 h | 1 c | 4 h | 110.14
3 h | 1 c | 5 h | 110.14
4 h | 1 c | 5 h | 110.12
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311G on all atoms
NWChem DFT Module
-----------------
ch3f_bvp86
Basis "ao basis" -> "ao basis" (cartesian)
-----
c (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
f (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
c 6-311G 7 13 4s3p
f 6-311G 7 13 4s3p
h 6-311G 3 3 3s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 100
AO basis - number of functions: 35
number of shells: 23
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
VWN V Correlation Functional 1.000 local
Perdew 1986 Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
c 0.70 49 6.0 434
f 0.50 49 7.0 434
h 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 100 iters 100 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -138.57325452
Non-variational initial energy
------------------------------
Total energy = -139.229769
1-e energy = -264.952728
2-e energy = 88.305556
HOMO = -0.441631
LUMO = 0.112239
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Integral file = ./ch3f_bvp86.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 4057
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.714D+04 #integrals = 1.407D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./ch3f_bvp86.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 11 Max. recs in file = 21643
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.77 12773470
Stack Space remaining (MW): 13.11 13106861
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -139.7027122951 -1.77D+02 2.37D-02 6.21D-01 0.4
d= 0,ls=0.0,diis 2 -139.6367673823 6.59D-02 1.54D-02 1.32D+00 0.6
d= 0,ls=0.0,diis 3 -139.7511454982 -1.14D-01 2.19D-03 6.01D-02 0.7
d= 0,ls=0.0,diis 4 -139.7544349604 -3.29D-03 1.04D-03 3.88D-03 0.9
d= 0,ls=0.0,diis 5 -139.7548445262 -4.10D-04 3.09D-04 2.73D-04 1.1
Resetting Diis
d= 0,ls=0.0,diis 6 -139.7548760449 -3.15D-05 1.74D-05 1.13D-06 1.3
d= 0,ls=0.0,diis 7 -139.7548761721 -1.27D-07 1.55D-06 2.89D-09 1.4
Total DFT energy = -139.754876172123
One electron energy = -266.546805909889
Coulomb energy = 106.409951826196
Exchange-Corr. energy = -17.035424683336
Nuclear repulsion energy = 37.417402594906
Numeric. integr. density = 18.000000020343
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.423764D+01
MO Center= -2.8D-09, -2.9D-14, 1.4D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.548742 2 F s 15 0.470734 2 F s
Vector 2 Occ=2.000000D+00 E=-9.962171D+00
MO Center= -5.8D-08, 1.3D-12, 1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.564010 1 C s 2 0.462299 1 C s
Vector 3 Occ=2.000000D+00 E=-1.092170D+00
MO Center= -4.6D-06, -5.1D-11, 1.2D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.570270 2 F s 23 0.451122 2 F s
15 -0.192013 2 F s
Vector 4 Occ=2.000000D+00 E=-6.403502D-01
MO Center= -1.9D-04, 1.1D-09, 5.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.464876 1 C s 10 0.321718 1 C s
23 -0.219900 2 F s 19 -0.200216 2 F s
2 -0.166245 1 C s
Vector 5 Occ=2.000000D+00 E=-4.320814D-01
MO Center= 1.3D-01, -1.8D-07, 3.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.292109 1 C px 20 0.222972 2 F px
24 0.191010 2 F px 11 0.188704 1 C px
3 0.184832 1 C px 16 0.156453 2 F px
28 0.155154 3 H s
Vector 6 Occ=2.000000D+00 E=-4.320722D-01
MO Center= -1.4D-01, -4.0D-08, 3.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.292240 1 C py 21 0.223088 2 F py
25 0.191119 2 F py 12 0.188767 1 C py
4 0.184929 1 C py 17 0.156536 2 F py
Vector 7 Occ=2.000000D+00 E=-4.315500D-01
MO Center= 1.1D-02, 2.2D-07, 9.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.356474 2 F pz 26 0.310464 2 F pz
9 -0.254852 1 C pz 18 0.251003 2 F pz
5 -0.158483 1 C pz 23 0.159008 2 F s
Vector 8 Occ=2.000000D+00 E=-2.861410D-01
MO Center= 1.1D-01, -7.4D-06, 8.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.404591 2 F px 20 0.388518 2 F px
16 0.281174 2 F px 28 -0.218831 3 H s
7 -0.158314 1 C px
Vector 9 Occ=2.000000D+00 E=-2.861360D-01
MO Center= -1.1D-01, 7.4D-06, 8.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.404587 2 F py 21 0.388511 2 F py
17 0.281169 2 F py 31 -0.189519 4 H s
34 0.189512 5 H s 8 -0.158329 1 C py
Vector 10 Occ=0.000000D+00 E= 3.798471D-02
MO Center= 4.3D-04, 1.5D-09, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.807726 1 C s 29 -0.878630 3 H s
32 -0.878011 4 H s 35 -0.878011 5 H s
13 -0.500395 1 C pz 6 0.217620 1 C s
9 -0.153730 1 C pz
Vector 11 Occ=0.000000D+00 E= 6.067031D-02
MO Center= -8.3D-05, 3.7D-09, 7.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.988604 1 C pz 10 0.804615 1 C s
23 -0.783582 2 F s 26 0.484862 2 F pz
9 0.298051 1 C pz 22 0.241527 2 F pz
6 0.231684 1 C s 29 -0.183092 3 H s
32 -0.183496 4 H s 35 -0.183496 5 H s
Vector 12 Occ=0.000000D+00 E= 9.304060D-02
MO Center= 6.9D-01, 1.3D-06, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.882066 3 H s 11 -1.092194 1 C px
32 -0.941631 4 H s 35 -0.941628 5 H s
7 -0.301918 1 C px 3 -0.188301 1 C px
28 0.164115 3 H s
Vector 13 Occ=0.000000D+00 E= 9.306786D-02
MO Center= -6.9D-01, -1.3D-06, -4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.630656 4 H s 35 -1.630658 5 H s
12 -1.092196 1 C py 8 -0.301886 1 C py
4 -0.188286 1 C py
Vector 14 Occ=0.000000D+00 E= 2.814998D-01
MO Center= 1.9D-01, -2.5D-07, -9.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.475037 1 C py 31 -1.127009 4 H s
34 1.127009 5 H s 32 0.313078 4 H s
35 -0.313078 5 H s 25 -0.261719 2 F py
Vector 15 Occ=0.000000D+00 E= 2.815396D-01
MO Center= -1.9D-01, 2.5D-07, -9.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.475201 1 C px 28 -1.301877 3 H s
31 0.650461 4 H s 34 0.650462 5 H s
29 0.361962 3 H s 24 -0.261746 2 F px
32 -0.180395 4 H s 35 -0.180395 5 H s
Vector 16 Occ=0.000000D+00 E= 3.811047D-01
MO Center= 8.2D-05, 1.1D-09, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.253804 1 C pz 9 -0.736224 1 C pz
6 -0.502069 1 C s 28 0.479841 3 H s
31 0.480347 4 H s 34 0.480347 5 H s
10 -0.467263 1 C s 23 -0.322949 2 F s
5 -0.259958 1 C pz 22 -0.231040 2 F pz
Vector 17 Occ=0.000000D+00 E= 4.360177D-01
MO Center= -3.7D-04, -3.2D-09, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.585198 1 C s 28 -1.109671 3 H s
31 -1.110469 4 H s 34 -1.110469 5 H s
9 -0.510048 1 C pz 23 -0.455979 2 F s
13 0.328043 1 C pz 29 0.315203 3 H s
32 0.313165 4 H s 35 0.313165 5 H s
Vector 18 Occ=0.000000D+00 E= 5.185406D-01
MO Center= 2.7D-01, -8.3D-10, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.991250 1 C px 29 -2.000748 3 H s
7 -1.024362 1 C px 32 1.000584 4 H s
35 1.000584 5 H s 28 0.485771 3 H s
3 -0.273294 1 C px 31 -0.243989 4 H s
34 -0.243989 5 H s
Vector 19 Occ=0.000000D+00 E= 5.185811D-01
MO Center= -2.7D-01, 3.6D-09, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.990955 1 C py 32 -1.733155 4 H s
35 1.733155 5 H s 8 -1.024409 1 C py
31 0.421638 4 H s 34 -0.421638 5 H s
4 -0.273295 1 C py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 1.40064031
moments of inertia (a.u.)
------------------
70.045742832072 0.000000000000 0.000000000000
0.000000000000 70.049255463773 0.000000000000
0.000000000000 0.000000000000 11.406609230869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000112 -0.000056 -0.000056 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.807476 -11.172341 -11.172341 21.537207
2 2 0 0 -8.790937 -7.225851 -7.225851 5.660765
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000117 0.000058 0.000058 0.000000
2 0 2 0 -8.791630 -7.224455 -7.224455 5.657280
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -11.255510 -37.020447 -37.020447 62.785385
Parallel integral file used 5 records with 0 large values
Task times cpu: 1.5s wall: 2.8s
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: 152 152 5625 479 2982 0 0 323
number of processes/call 1.18e+00 1.44e+00 1.08e+00 0.00e+00 0.00e+00
bytes total: 3.95e+06 7.31e+05 1.91e+06 0.00e+00 0.00e+00 2.58e+03
bytes remote: 8.27e+05 1.53e+05 3.53e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 216800 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 23 47
current total bytes 0 0
maximum total bytes 2669848 22511376
maximum total K-bytes 2670 22512
maximum total M-bytes 3 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. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
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,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
Total times cpu: 1.5s wall: 3.0s