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new sogga tests

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Niri Govind 2012-02-02 20:59:08 +00:00
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echo
start sogga11_ch3
title "sogga11_ch3"
geometry units angstroms
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis
H library 6-31+G*
C library 6-31+G*
end
dft
mult 2
iterations 50
print intermediate energy info
xc sogga11
decomp
grid lebedev 99 14
direct
end
task dft

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argument 1 = sogga11_ch3.nw
============================== echo of input deck ==============================
echo
start sogga11_ch3
title "sogga11_ch3"
geometry units angstroms
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis
H library 6-31+G*
C library 6-31+G*
end
dft
mult 2
iterations 50
print intermediate energy info
xc sogga11
decomp
grid lebedev 99 14
direct
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 10:39:33 2012
compiled = Thu_Feb_02_10:21:16_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = sogga11_ch3.nw
prefix = sogga11_ch3.
data base = ./sogga11_ch3.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
-------------------
sogga11_ch3
-----------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D3H symmetry detected
------
auto-z
------
Looking for out-of-plane bends
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 H 1.0000 0.76202621 0.76202621 0.00000000
3 H 1.0000 0.27892095 -1.04094716 0.00000000
4 H 1.0000 -1.04094716 0.27892095 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.6892125313
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3h
Group number 27
Group order 12
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07767
2 Stretch 1 3 1.07767
3 Stretch 1 4 1.07767
4 Bend 2 1 3 120.00000
5 Bend 2 1 4 120.00000
6 Bend 3 1 4 120.00000
7 Torsion 2 1 3 4 180.00000
8 Torsion 2 1 4 3 180.00000
9 Torsion 3 1 2 4 180.00000
10 Torsion 2 4 1 3 180.00000
11 Torsion 3 2 1 4 180.00000
12 Torsion 2 3 1 4 180.00000
XYZ format geometry
-------------------
4
geometry
C 0.00000000 0.00000000 0.00000000
H 0.76202621 0.76202621 0.00000000
H 0.27892095 -1.04094716 0.00000000
H -1.04094716 0.27892095 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.03650 | 1.07767
3 H | 1 C | 2.03650 | 1.07767
4 H | 1 C | 2.03650 | 1.07767
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 120.00
2 H | 1 C | 4 H | 120.00
3 H | 1 C | 4 H | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 S 4.38000000E-02 1.000000
7 P 4.38000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31+G* 2 2 2s
C 6-31+G* 8 19 4s3p1d
NWChem DFT Module
-----------------
sogga11_ch3
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 25
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
SOGGA11 Method XC Functional
SOGGA11 gradient correction 1.000
SOGGA11 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: lebedev
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 99 7.0 590
H 0.35 99 6.0 590
Grid pruning is: on
Number of quadrature shells: 198
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 50 iters 50 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: -39.15818925
Non-variational initial energy
------------------------------
Total energy = -39.482930
1-e energy = -70.490914
2-e energy = 21.318771
HOMO = -0.169567
LUMO = 0.073149
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 a1' 3 e' 4 e' 5 a2"
6 a1' 7 e' 8 e' 9 a2" 10 a1'
11 e' 12 e' 13 e' 14 e' 15 a2"
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 a1' 3 e' 4 e' 5 a2"
6 a1' 7 e' 8 e' 9 a2" 10 a1'
11 e' 12 e' 13 e' 14 e' 15 a2"
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./sogga11_ch3.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 69681
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.96 12957928
Stack Space remaining (MW): 13.11 13106848
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -39.8214035915 -4.95D+01 7.48D-03 5.48D-02 0.3
5.27D-03 3.22D-02
d= 0,ls=0.0,diis 2 -39.8337414490 -1.23D-02 4.18D-03 5.55D-03 0.4
4.08D-03 6.66D-03
d= 0,ls=0.0,diis 3 -39.8340375091 -2.96D-04 2.26D-03 7.44D-03 0.5
1.74D-03 5.43D-03
d= 0,ls=0.0,diis 4 -39.8376151320 -3.58D-03 1.76D-04 8.10D-06 0.7
3.62D-04 3.43D-05
d= 0,ls=0.0,diis 5 -39.8376347290 -1.96D-05 7.16D-05 4.19D-06 0.8
6.32D-05 8.51D-07
d= 0,ls=0.0,diis 6 -39.8376366053 -1.88D-06 1.00D-05 2.58D-08 0.9
1.58D-05 3.53D-08
d= 0,ls=0.0,diis 7 -39.8376366372 -3.20D-08 1.36D-06 1.13D-09 1.1
3.38D-06 3.21D-09
Total DFT energy = -39.837636637235
One electron energy = -71.669117997984
Coulomb energy = 28.622673147825
Exchange energy = -5.797028085063
Correlation energy = -0.683376233269
Nuclear repulsion energy = 9.689212531256
Numeric. integr. density = 8.999999963610
Total iterative time = 1.0s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1' 2.0 2.0
a1" 0.0 0.0
a2' 0.0 0.0
a2" 1.0 0.0
e' 2.0 2.0
e" 0.0 0.0
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-9.934956D+00 Symmetry=a1'
MO Center= -1.7D-21, 1.5D-21, 6.8D-38, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.990275 1 C s
Vector 2 Occ=1.000000D+00 E=-6.220323D-01 Symmetry=a1'
MO Center= 7.1D-17, 2.5D-17, 1.8D-19, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.402067 1 C s 6 0.381853 1 C s
1 -0.204953 1 C s
Vector 3 Occ=1.000000D+00 E=-3.843830D-01 Symmetry=e'
MO Center= 1.8D-01, -1.8D-01, 4.2D-34, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.479085 1 C py 22 -0.266925 3 H s
23 -0.209827 3 H s 20 0.194942 2 H s
8 0.167389 1 C py 21 0.153242 2 H s
Vector 4 Occ=1.000000D+00 E=-3.843830D-01 Symmetry=e'
MO Center= -1.8D-01, 1.8D-01, 1.4D-32, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.479085 1 C px 24 -0.266659 4 H s
25 -0.209618 4 H s 20 0.195669 2 H s
7 0.167389 1 C px 21 0.153813 2 H s
Vector 5 Occ=1.000000D+00 E=-1.957718D-01 Symmetry=a2"
MO Center= -2.6D-17, 9.9D-18, -3.2D-19, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.623807 1 C pz 9 0.453563 1 C pz
Vector 6 Occ=0.000000D+00 E= 1.738160D-02 Symmetry=a1'
MO Center= 4.4D-16, 2.2D-16, 5.8D-19, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.735066 1 C s 10 -0.735376 1 C s
21 -0.640609 2 H s 23 -0.640609 3 H s
25 -0.640609 4 H s 2 0.196432 1 C s
Vector 7 Occ=0.000000D+00 E= 8.283070D-02 Symmetry=e'
MO Center= 6.3D-02, 3.0D-01, -2.1D-17, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.749643 1 C px 21 0.622752 2 H s
7 -0.547126 1 C px 25 -0.471331 4 H s
12 0.406689 1 C py 3 -0.323708 1 C px
8 -0.296822 1 C py 4 -0.175615 1 C py
23 -0.151421 3 H s
Vector 8 Occ=0.000000D+00 E= 8.283070D-02 Symmetry=e'
MO Center= -6.3D-02, -3.0D-01, 1.2D-17, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.749643 1 C py 23 -0.631669 3 H s
8 -0.547126 1 C py 25 0.446969 4 H s
11 -0.406689 1 C px 4 -0.323708 1 C py
7 0.296822 1 C px 21 0.184700 2 H s
3 0.175615 1 C px
Vector 9 Occ=0.000000D+00 E= 1.427619D-01 Symmetry=e'
MO Center= -8.8D-02, -3.8D-02, 6.2D-33, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.001360 2 H s 23 -1.334430 3 H s
8 -1.182003 1 C py 7 -0.800293 1 C px
12 -0.688771 1 C py 25 -0.666930 4 H s
11 -0.466343 1 C px 4 -0.160820 1 C py
Vector 10 Occ=0.000000D+00 E= 1.427619D-01 Symmetry=e'
MO Center= 8.8D-02, 3.8D-02, -2.5D-32, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.925919 4 H s 23 -1.540538 3 H s
7 1.182003 1 C px 8 -0.800293 1 C py
11 0.688771 1 C px 12 -0.466343 1 C py
21 -0.385382 2 H s 3 0.160820 1 C px
Vector 11 Occ=0.000000D+00 E= 1.574033D-01 Symmetry=a2"
MO Center= -3.5D-32, -3.5D-32, 1.1D-20, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.043843 1 C pz 5 -0.382891 1 C pz
9 -0.167186 1 C pz
Vector 12 Occ=0.000000D+00 E= 1.932187D-01 Symmetry=a1'
MO Center= 1.6D-15, -1.1D-15, 7.7D-19, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.018806 1 C s 10 1.637402 1 C s
21 -1.342484 2 H s 23 -1.342484 3 H s
25 -1.342484 4 H s 20 -0.153368 2 H s
22 -0.153368 3 H s 24 -0.153368 4 H s
Vector 13 Occ=0.000000D+00 E= 6.282233D-01 Symmetry=e'
MO Center= 3.8D-02, -1.3D-01, -6.9D-33, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.824088 1 C px 3 -0.934815 1 C px
11 -0.606463 1 C px 8 0.473796 1 C py
25 0.364345 4 H s 21 -0.361132 2 H s
4 -0.242813 1 C py 24 0.186006 4 H s
20 -0.184365 2 H s 12 -0.157525 1 C py
Vector 14 Occ=0.000000D+00 E= 6.282233D-01 Symmetry=e'
MO Center= -3.8D-02, 1.3D-01, -5.6D-32, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.824088 1 C py 4 -0.934815 1 C py
12 -0.606463 1 C py 7 -0.473796 1 C px
23 0.418854 3 H s 3 0.242813 1 C px
22 0.213834 3 H s 21 -0.212210 2 H s
25 -0.206644 4 H s 11 0.157525 1 C px
Vector 15 Occ=0.000000D+00 E= 6.616843D-01 Symmetry=a2"
MO Center= -5.0D-34, -1.8D-33, -1.0D-18, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.458319 1 C pz 5 -1.024509 1 C pz
13 -0.734321 1 C pz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-9.916552D+00 Symmetry=a1'
MO Center= 3.4D-21, -1.7D-21, -4.5D-37, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992369 1 C s
Vector 2 Occ=1.000000D+00 E=-5.876111D-01 Symmetry=a1'
MO Center= 1.2D-16, 3.6D-17, -2.0D-19, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.364221 1 C s 6 0.341398 1 C s
1 -0.195141 1 C s 20 0.157323 2 H s
22 0.157323 3 H s 24 0.157323 4 H s
Vector 3 Occ=1.000000D+00 E=-3.683545D-01 Symmetry=e'
MO Center= -1.3D-01, 2.5D-01, -3.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.439817 1 C px 24 -0.264456 4 H s
20 0.233030 2 H s 25 -0.219704 4 H s
21 0.193596 2 H s 7 0.155336 1 C px
Vector 4 Occ=1.000000D+00 E=-3.683545D-01 Symmetry=e'
MO Center= 1.3D-01, -2.5D-01, 4.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.439817 1 C py 22 -0.287224 3 H s
23 -0.238619 3 H s 20 0.170828 2 H s
8 0.155336 1 C py
Vector 5 Occ=0.000000D+00 E=-1.245416D-01 Symmetry=a2"
MO Center= 8.7D-35, -5.2D-34, 2.8D-19, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.497953 1 C pz 5 0.448145 1 C pz
13 0.289997 1 C pz
Vector 6 Occ=0.000000D+00 E= 8.541509D-03 Symmetry=a1'
MO Center= 1.1D-16, 9.0D-17, -1.6D-31, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.399080 1 C s 10 -1.002155 1 C s
21 -0.408179 2 H s 23 -0.408179 3 H s
25 -0.408179 4 H s 2 0.185839 1 C s
Vector 7 Occ=0.000000D+00 E= 6.303505D-02 Symmetry=e'
MO Center= -6.4D-02, 5.8D-02, 5.7D-18, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.029675 1 C px 7 -0.343286 1 C px
3 -0.297162 1 C px 25 -0.186110 4 H s
Vector 8 Occ=0.000000D+00 E= 6.303505D-02 Symmetry=e'
MO Center= 6.4D-02, -5.8D-02, -6.3D-18, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.029675 1 C py 8 -0.343286 1 C py
4 -0.297162 1 C py 23 -0.183941 3 H s
Vector 9 Occ=0.000000D+00 E= 7.783001D-02 Symmetry=a2"
MO Center= -1.3D-17, 1.6D-17, 4.3D-18, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.108504 1 C pz 9 -0.513318 1 C pz
5 -0.325688 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.377638D-01 Symmetry=e'
MO Center= 9.6D-02, 6.0D-02, -3.7D-17, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.150647 2 H s 23 -1.284939 3 H s
8 -1.226321 1 C py 7 -0.978212 1 C px
25 -0.865707 4 H s 12 -0.485661 1 C py
11 -0.387403 1 C px 4 -0.203229 1 C py
3 -0.162112 1 C px
Vector 11 Occ=0.000000D+00 E= 1.377638D-01 Symmetry=e'
MO Center= -9.6D-02, -6.0D-02, -2.0D-17, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.983537 4 H s 23 -1.741493 3 H s
7 1.226321 1 C px 8 -0.978212 1 C py
11 0.485661 1 C px 12 -0.387403 1 C py
21 -0.242044 2 H s 3 0.203229 1 C px
4 -0.162112 1 C py
Vector 12 Occ=0.000000D+00 E= 1.701746D-01 Symmetry=a1'
MO Center= 4.6D-14, 4.4D-15, -4.2D-18, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.392764 1 C s 10 1.523245 1 C s
21 -1.489571 2 H s 23 -1.489571 3 H s
25 -1.489571 4 H s
Vector 13 Occ=0.000000D+00 E= 6.290194D-01 Symmetry=e'
MO Center= 8.9D-02, 1.1D-01, -1.5D-32, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.339700 1 C py 7 -1.221385 1 C px
4 -0.693989 1 C py 3 0.632700 1 C px
12 -0.468884 1 C py 11 0.427475 1 C px
22 0.254420 3 H s 23 0.252939 3 H s
24 -0.241200 4 H s 25 -0.239796 4 H s
Vector 14 Occ=0.000000D+00 E= 6.290194D-01 Symmetry=e'
MO Center= -8.9D-02, -1.1D-01, 6.7D-18, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.339700 1 C px 8 1.221385 1 C py
3 -0.693989 1 C px 4 -0.632700 1 C py
11 -0.468884 1 C px 12 -0.427475 1 C py
20 -0.286146 2 H s 21 -0.284481 2 H s
15 -0.156183 1 C dxy 24 0.154521 4 H s
Vector 15 Occ=0.000000D+00 E= 6.324691D-01 Symmetry=a2"
MO Center= -9.4D-30, -1.2D-29, -8.2D-20, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.359746 1 C pz 5 -1.130686 1 C pz
13 -0.570701 1 C pz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 4 3 5 6 7 8 10 11
overlap 1.000 0.999 0.988 0.988 0.970 0.984 0.845 0.845 0.971 0.971
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 14 13 15 16 18 17 19 21
overlap 0.960 0.984 0.882 0.882 0.983 0.999 0.911 0.911 0.999 0.893
alpha 21 22 23 24 25
beta 20 22 24 23 25
overlap 0.893 0.999 0.874 0.874 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.7553 (Exact = 0.7500)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
6.269658297302 0.000000000000 0.000000000000
0.000000000000 6.269658297302 0.000000000000
0.000000000000 0.000000000000 12.539316594605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -5.463106 -6.070974 -5.613111 6.220979
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.463106 -6.070974 -5.613111 6.220979
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.768269 -4.608108 -2.160161 0.000000
Task times cpu: 1.1s wall: 1.8s
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: 340 340 6603 1362 3939 0 0 0
number of processes/call 1.35e+00 1.21e+00 1.17e+00 0.00e+00 0.00e+00
bytes total: 4.91e+06 1.12e+06 2.83e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.97e+06 2.80e+05 1.17e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 187416 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 51
current total bytes 0 0
maximum total bytes 1194184 22511456
maximum total K-bytes 1195 22512
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, F. Aquino, J. Mullin, 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: 1.1s wall: 3.1s

23
QA/tests/sogga11_h2o/sogga11_h2o.nw Normal file
View file

@ -0,0 +1,23 @@
echo
start sogga11_h2o
title "sogga11_h2o"
geometry units angstroms
O 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.956914
H 0.926363 0.000000 -0.239868
end
basis
H library 6-31+G*
O library 6-31+G*
end
dft
iterations 50
print intermediate energy info
xc sogga11
decomp
grid lebedev 99 14
direct
end
task dft

624
QA/tests/sogga11_h2o/sogga11_h2o.out Normal file
View file

@ -0,0 +1,624 @@
argument 1 = sogga11_h2o.nw
============================== echo of input deck ==============================
echo
start sogga11_h2o
title "sogga11_h2o"
geometry units angstroms
O 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.956914
H 0.926363 0.000000 -0.239868
end
basis
H library 6-31+G*
O library 6-31+G*
end
dft
iterations 50
print intermediate energy info
xc sogga11
decomp
grid lebedev 99 14
direct
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 10:36:16 2012
compiled = Thu_Feb_02_10:21:16_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = sogga11_h2o.nw
prefix = sogga11_h2o.
data base = ./sogga11_h2o.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
-------------------
sogga11_h2o
-----------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V 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 O 8.0000 0.00000000 0.00000000 0.11714535
2 H 1.0000 0.75670925 0.00000000 -0.46858141
3 H 1.0000 -0.75670925 0.00000000 -0.46858141
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1977189738
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95691
2 Stretch 1 3 0.95691
3 Bend 2 1 3 104.51706
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11714535
H 0.75670925 0.00000000 -0.46858141
H -0.75670925 0.00000000 -0.46858141
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.80831 | 0.95691
3 H | 1 O | 1.80831 | 0.95691
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.52
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 S 8.45000000E-02 1.000000
7 P 8.45000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31+G* 2 2 2s
O 6-31+G* 8 19 4s3p1d
NWChem DFT Module
-----------------
sogga11_h2o
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 23
number of shells: 12
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
SOGGA11 Method XC Functional
SOGGA11 gradient correction 1.000
SOGGA11 Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: lebedev
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 99 5.0 590
H 0.35 99 6.0 590
Grid pruning is: on
Number of quadrature shells: 198
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 50 iters 50 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: -75.75320674
Non-variational initial energy
------------------------------
Total energy = -75.922816
1-e energy = -121.661700
2-e energy = 36.541164
HOMO = -0.479041
LUMO = 0.081060
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 a1 9 b2 10 b1
11 a1 12 b1 13 a1 14 b1 15 b2
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./sogga11_h2o.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 69691
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.96 12958078
Stack Space remaining (MW): 13.11 13106962
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3737740720 -8.56D+01 3.19D-02 4.45D-01 0.2
d= 0,ls=0.0,diis 2 -76.3580191075 1.58D-02 1.74D-02 5.79D-01 0.2
d= 0,ls=0.0,diis 3 -76.4048360528 -4.68D-02 4.54D-03 5.96D-02 0.3
d= 0,ls=0.0,diis 4 -76.4101422011 -5.31D-03 8.79D-04 4.00D-04 0.3
d= 0,ls=0.0,diis 5 -76.4101897452 -4.75D-05 3.24D-04 4.69D-06 0.3
d= 0,ls=0.0,diis 6 -76.4101910837 -1.34D-06 5.18D-05 8.57D-07 0.4
d= 0,ls=0.0,diis 7 -76.4101911946 -1.11D-07 1.42D-05 8.89D-08 0.4
d= 0,ls=0.0,diis 8 -76.4101912042 -9.64D-09 3.15D-06 2.52D-09 0.5
Total DFT energy = -76.410191204243
One electron energy = -123.150199152664
Coulomb energy = 46.878990654671
Exchange energy = -8.487188902101
Correlation energy = -0.849512777949
Nuclear repulsion energy = 9.197718973800
Numeric. integr. density = 10.000000293058
Total iterative time = 0.4s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1 3.0 3.0
a2 0.0 0.0
b1 1.0 1.0
b2 1.0 1.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.877539D+01 Symmetry=a1
MO Center= 2.2D-18, -2.1D-19, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.991452 1 O s
Vector 2 Occ=2.000000D+00 E=-9.157525D-01 Symmetry=a1
MO Center= 8.9D-17, -8.8D-18, -1.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.469084 1 O s 6 0.395790 1 O s
1 -0.205183 1 O s
Vector 3 Occ=2.000000D+00 E=-4.781479D-01 Symmetry=b1
MO Center= -4.2D-17, -3.0D-20, -1.0D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.533085 1 O px 7 0.256528 1 O px
20 0.242584 2 H s 22 -0.242584 3 H s
Vector 4 Occ=2.000000D+00 E=-3.231033D-01 Symmetry=a1
MO Center= 8.7D-18, -9.2D-17, 2.2D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.567514 1 O pz 6 0.327114 1 O s
9 0.324621 1 O pz 2 0.199570 1 O s
Vector 5 Occ=2.000000D+00 E=-2.446085D-01 Symmetry=b2
MO Center= 9.7D-18, -1.6D-17, 9.6D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.655031 1 O py 8 0.433469 1 O py
Vector 6 Occ=0.000000D+00 E= 5.462468D-02 Symmetry=a1
MO Center= 1.6D-15, 2.7D-17, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.159926 1 O s 21 -0.691962 2 H s
23 -0.691962 3 H s 10 -0.415298 1 O s
9 -0.344843 1 O pz 5 -0.284059 1 O pz
2 0.157756 1 O s
Vector 7 Occ=0.000000D+00 E= 1.569729D-01 Symmetry=b1
MO Center= -1.4D-15, 3.4D-17, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.300780 2 H s 23 -1.300780 3 H s
7 -0.688474 1 O px 3 -0.474595 1 O px
20 0.154520 2 H s 22 -0.154520 3 H s
Vector 8 Occ=0.000000D+00 E= 2.490397D-01 Symmetry=b1
MO Center= 3.7D-14, 1.0D-17, 6.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.753595 1 O px 21 -1.349559 2 H s
23 1.349559 3 H s 7 0.203814 1 O px
Vector 9 Occ=0.000000D+00 E= 2.499069D-01 Symmetry=a1
MO Center= -3.5D-14, 1.0D-18, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.068871 1 O pz 10 0.576100 1 O s
6 -0.437562 1 O s 9 -0.291093 1 O pz
5 -0.283716 1 O pz
Vector 10 Occ=0.000000D+00 E= 2.539282D-01 Symmetry=b2
MO Center= -6.6D-19, -1.4D-19, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.140147 1 O py 4 -0.338295 1 O py
8 -0.332322 1 O py
Vector 11 Occ=0.000000D+00 E= 2.976171D-01 Symmetry=a1
MO Center= -4.3D-15, 1.1D-17, -6.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.405005 1 O s 21 -2.351854 2 H s
23 -2.351854 3 H s 13 -1.378122 1 O pz
6 0.843328 1 O s 9 -0.526061 1 O pz
20 -0.190590 2 H s 22 -0.190590 3 H s
Vector 12 Occ=0.000000D+00 E= 9.094666D-01 Symmetry=b1
MO Center= -4.6D-15, -2.0D-17, -3.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.844549 2 H s 23 1.844549 3 H s
11 0.884403 1 O px 20 0.783679 2 H s
22 -0.783679 3 H s 3 -0.541860 1 O px
16 -0.401012 1 O dxz 7 0.370795 1 O px
Vector 13 Occ=0.000000D+00 E= 1.005501D+00 Symmetry=a1
MO Center= 2.9D-15, -6.7D-17, -4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.185524 2 H s 23 2.185524 3 H s
10 -1.966168 1 O s 6 -1.765874 1 O s
9 0.802744 1 O pz 2 0.745134 1 O s
20 -0.701610 2 H s 22 -0.701610 3 H s
13 0.658726 1 O pz 5 -0.623007 1 O pz
Vector 14 Occ=0.000000D+00 E= 1.126411D+00 Symmetry=b1
MO Center= -4.0D-16, -4.3D-17, 2.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.683535 1 O px 11 -0.814187 1 O px
3 -0.808134 1 O px 20 -0.361818 2 H s
22 0.361818 3 H s 16 0.282333 1 O dxz
Vector 15 Occ=0.000000D+00 E= 1.150986D+00 Symmetry=b2
MO Center= 8.3D-17, -3.7D-15, 1.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.490966 1 O py 4 -0.943543 1 O py
12 -0.797633 1 O py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09749815
moments of inertia (a.u.)
------------------
2.193095372038 0.000000000000 0.000000000000
0.000000000000 6.314743204129 0.000000000000
0.000000000000 0.000000000000 4.121647832091
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.858827 -0.429414 -0.429414 0.000000
2 2 0 0 -3.192036 -3.640841 -3.640841 4.089646
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.689439 -2.844719 -2.844719 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.673482 -3.316858 -3.316858 1.960233
Task times cpu: 0.5s wall: 1.2s
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: 190 190 2039 586 862 0 0 0
number of processes/call 1.53e+00 1.27e+00 1.38e+00 0.00e+00 0.00e+00
bytes total: 1.86e+06 5.22e+05 9.29e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote: 6.16e+05 1.08e+05 3.31e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 109768 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 51
current total bytes 0 0
maximum total bytes 1192856 22510520
maximum total K-bytes 1193 22511
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, F. Aquino, J. Mullin, 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: 0.5s wall: 2.5s

27
QA/tests/sogga11x_ch3/sogga11x_ch3.nw Normal file
View file

@ -0,0 +1,27 @@
echo
start sogga11x_ch3
title sogga11x_ch3
geometry units angstroms
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis
H library 6-31+G*
C library 6-31+G*
end
dft
mult 2
iterations 50
print intermediate energy info
xc sogga11-x
decomp
grid lebedev 99 14
direct
end
task dft

814
QA/tests/sogga11x_ch3/sogga11x_ch3.out Normal file
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@ -0,0 +1,814 @@
argument 1 = sogga11x_ch3.nw
============================== echo of input deck ==============================
echo
start sogga11x_ch3
title sogga11x_ch3
geometry units angstroms
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis
H library 6-31+G*
C library 6-31+G*
end
dft
mult 2
iterations 50
print intermediate energy info
xc sogga11-x
decomp
grid lebedev 99 14
direct
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 10:48:02 2012
compiled = Thu_Feb_02_10:21:16_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = sogga11x_ch3.nw
prefix = sogga11x_ch3.
data base = ./sogga11x_ch3.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
-------------------
sogga11x_ch3
------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D3H symmetry detected
------
auto-z
------
Looking for out-of-plane bends
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 H 1.0000 0.76202621 0.76202621 0.00000000
3 H 1.0000 0.27892095 -1.04094716 0.00000000
4 H 1.0000 -1.04094716 0.27892095 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.6892125313
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3h
Group number 27
Group order 12
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07767
2 Stretch 1 3 1.07767
3 Stretch 1 4 1.07767
4 Bend 2 1 3 120.00000
5 Bend 2 1 4 120.00000
6 Bend 3 1 4 120.00000
7 Torsion 2 1 3 4 180.00000
8 Torsion 2 1 4 3 180.00000
9 Torsion 3 1 2 4 180.00000
10 Torsion 2 4 1 3 180.00000
11 Torsion 3 2 1 4 180.00000
12 Torsion 2 3 1 4 180.00000
XYZ format geometry
-------------------
4
geometry
C 0.00000000 0.00000000 0.00000000
H 0.76202621 0.76202621 0.00000000
H 0.27892095 -1.04094716 0.00000000
H -1.04094716 0.27892095 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.03650 | 1.07767
3 H | 1 C | 2.03650 | 1.07767
4 H | 1 C | 2.03650 | 1.07767
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 120.00
2 H | 1 C | 4 H | 120.00
3 H | 1 C | 4 H | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 S 4.38000000E-02 1.000000
7 P 4.38000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31+G* 2 2 2s
C 6-31+G* 8 19 4s3p1d
NWChem DFT Module
-----------------
sogga11x_ch3
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 25
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
SOGGA11-X Method XC Functional
Hartree-Fock (Exact) Exchange 0.402
SOGGA11-X gradient correction 1.000
SOGGA11-X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: lebedev
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 99 7.0 590
H 0.35 99 6.0 590
Grid pruning is: on
Number of quadrature shells: 198
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 50 iters 50 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: -39.15818925
Non-variational initial energy
------------------------------
Total energy = -39.482930
1-e energy = -70.490914
2-e energy = 21.318771
HOMO = -0.169567
LUMO = 0.073149
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 a1' 3 e' 4 e' 5 a2"
6 a1' 7 e' 8 e' 9 a2" 10 a1'
11 e' 12 e' 13 e' 14 e' 15 a2"
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 a1' 3 e' 4 e' 5 a2"
6 a1' 7 e' 8 e' 9 a2" 10 a1'
11 e' 12 e' 13 e' 14 e' 15 a2"
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./sogga11x_ch3.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 69671
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.96 12957928
Stack Space remaining (MW): 13.11 13106848
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -39.8170225421 -4.95D+01 3.65D-03 1.14D-02 0.3
3.00D-03 1.54D-02
d= 0,ls=0.0,diis 2 -39.8256602583 -8.64D-03 5.09D-04 1.79D-04 0.4
9.06D-04 5.91D-04
d= 0,ls=0.0,diis 3 -39.8258737462 -2.13D-04 4.05D-04 2.14D-04 0.5
1.69D-04 5.91D-05
d= 0,ls=0.0,diis 4 -39.8259563795 -8.26D-05 1.03D-04 1.65D-06 0.7
1.73D-04 1.45D-05
d= 0,ls=0.0,diis 5 -39.8259659216 -9.54D-06 3.72D-05 2.64D-07 0.8
4.33D-05 2.84D-07
d= 0,ls=0.0,diis 6 -39.8259663778 -4.56D-07 3.10D-06 2.58D-09 0.9
2.04D-06 6.57D-10
Total DFT energy = -39.825966377751
One electron energy = -71.576685778987
Coulomb energy = 28.532094554452
Exchange energy = -5.889525361491
Correlation energy = -0.581062322981
Nuclear repulsion energy = 9.689212531256
Numeric. integr. density = 8.999999948562
Total iterative time = 0.8s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1' 2.0 2.0
a1" 0.0 0.0
a2' 0.0 0.0
a2" 1.0 0.0
e' 2.0 2.0
e" 0.0 0.0
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.046718D+01 Symmetry=a1'
MO Center= 3.1D-18, 9.1D-19, 1.5D-22, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.994862 1 C s
Vector 2 Occ=1.000000D+00 E=-7.710783D-01 Symmetry=a1'
MO Center= 1.1D-16, 7.2D-17, 7.6D-20, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406761 1 C s 2 0.393563 1 C s
1 -0.202382 1 C s
Vector 3 Occ=1.000000D+00 E=-4.750397D-01 Symmetry=e'
MO Center= 1.8D-02, 2.5D-01, 7.6D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.412688 1 C px 20 0.263038 2 H s
24 -0.216609 4 H s 7 0.200013 1 C px
4 0.188227 1 C py 21 0.174050 2 H s
Vector 4 Occ=1.000000D+00 E=-4.750397D-01 Symmetry=e'
MO Center= -1.8D-02, -2.5D-01, 1.4D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.412688 1 C py 22 -0.276924 3 H s
8 0.200013 1 C py 3 -0.188227 1 C px
23 -0.183238 3 H s 24 0.178671 4 H s
Vector 5 Occ=1.000000D+00 E=-2.728789D-01 Symmetry=a2"
MO Center= 1.7D-18, -6.4D-17, 2.0D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.582134 1 C pz 9 0.489043 1 C pz
Vector 6 Occ=0.000000D+00 E= 4.123746D-02 Symmetry=a1'
MO Center= 3.8D-16, -6.2D-17, 4.0D-18, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.469157 1 C s 6 -0.698456 1 C s
Vector 7 Occ=0.000000D+00 E= 7.097407D-02 Symmetry=e'
MO Center= 1.2D-01, 5.1D-03, 1.9D-34, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.101527 1 C px 12 -0.484741 1 C py
25 0.271571 4 H s 23 -0.171995 3 H s
Vector 8 Occ=0.000000D+00 E= 7.097407D-02 Symmetry=e'
MO Center= -1.2D-01, -5.1D-03, 1.5D-33, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.101527 1 C py 11 0.484741 1 C px
21 -0.256093 2 H s 23 0.214282 3 H s
Vector 9 Occ=0.000000D+00 E= 8.860864D-02 Symmetry=a2"
MO Center= 2.0D-32, -2.4D-31, -5.7D-18, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.148903 1 C pz 9 -0.420617 1 C pz
5 -0.222709 1 C pz
Vector 10 Occ=0.000000D+00 E= 2.209621D-01 Symmetry=a1'
MO Center= -1.1D-16, -9.2D-16, -9.0D-19, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.376988 1 C s 21 -1.466693 2 H s
23 -1.466693 3 H s 25 -1.466693 4 H s
10 1.185976 1 C s
Vector 11 Occ=0.000000D+00 E= 2.310959D-01 Symmetry=e'
MO Center= 5.9D-02, 3.1D-01, 3.7D-32, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.013793 2 H s 25 -1.543056 4 H s
7 -1.421579 1 C px 8 -0.753035 1 C py
23 -0.470738 3 H s 11 -0.325500 1 C px
3 -0.272248 1 C px 12 -0.172423 1 C py
Vector 12 Occ=0.000000D+00 E= 2.310959D-01 Symmetry=e'
MO Center= -5.9D-02, -3.1D-01, 2.4D-17, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.053548 3 H s 25 -1.434445 4 H s
8 1.421579 1 C py 7 -0.753035 1 C px
21 -0.619103 2 H s 12 0.325500 1 C py
4 0.272248 1 C py 11 -0.172423 1 C px
Vector 13 Occ=0.000000D+00 E= 6.894055D-01 Symmetry=e'
MO Center= -7.1D-02, 1.2D-01, -1.7D-17, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.719780 1 C py 4 -0.928049 1 C py
12 -0.545026 1 C py 22 0.335484 3 H s
7 -0.226624 1 C px 20 -0.205956 2 H s
23 0.188468 3 H s
Vector 14 Occ=0.000000D+00 E= 6.894055D-01 Symmetry=e'
MO Center= 7.1D-02, -1.2D-01, 4.5D-18, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.719780 1 C px 3 -0.928049 1 C px
11 -0.545026 1 C px 24 0.312600 4 H s
20 -0.268474 2 H s 8 0.226624 1 C py
25 0.175613 4 H s 21 -0.150823 2 H s
Vector 15 Occ=0.000000D+00 E= 7.150183D-01 Symmetry=a2"
MO Center= 1.0D-30, -6.5D-31, 2.8D-20, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.394375 1 C pz 5 -1.094020 1 C pz
13 -0.553418 1 C pz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.044903D+01 Symmetry=a1'
MO Center= 1.3D-18, -4.9D-18, 2.4D-21, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.994833 1 C s
Vector 2 Occ=1.000000D+00 E=-7.234606D-01 Symmetry=a1'
MO Center= 1.0D-16, 3.2D-16, 2.7D-20, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.381993 1 C s 6 0.356263 1 C s
1 -0.196716 1 C s 20 0.156986 2 H s
22 0.156986 3 H s 24 0.156986 4 H s
Vector 3 Occ=1.000000D+00 E=-4.633352D-01 Symmetry=e'
MO Center= -2.7D-01, 2.4D-03, -5.5D-19, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.405701 1 C px 24 -0.288975 4 H s
25 -0.201548 4 H s 7 0.189095 1 C px
22 0.176315 3 H s 4 -0.165959 1 C py
Vector 4 Occ=1.000000D+00 E=-4.633352D-01 Symmetry=e'
MO Center= 2.7D-01, -2.4D-03, -9.6D-34, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.405701 1 C py 20 0.268636 2 H s
22 -0.231884 3 H s 8 0.189095 1 C py
21 0.187362 2 H s 3 0.165959 1 C px
23 -0.161729 3 H s
Vector 5 Occ=0.000000D+00 E=-5.963780D-02 Symmetry=a2"
MO Center= 4.6D-34, 3.7D-35, -2.2D-20, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.487479 1 C pz 5 0.407478 1 C pz
9 0.375518 1 C pz
Vector 6 Occ=0.000000D+00 E= 3.144295D-02 Symmetry=a1'
MO Center= -9.7D-17, -1.2D-16, 1.3D-33, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.570065 1 C s 6 -0.542458 1 C s
21 -0.205432 2 H s 23 -0.205432 3 H s
25 -0.205432 4 H s
Vector 7 Occ=0.000000D+00 E= 6.116714D-02 Symmetry=e'
MO Center= 1.3D-01, -3.6D-02, 7.6D-18, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177882 1 C px 25 0.338432 4 H s
12 -0.317638 1 C py 23 -0.169686 3 H s
21 -0.168746 2 H s
Vector 8 Occ=0.000000D+00 E= 6.116714D-02 Symmetry=e'
MO Center= -1.3D-01, 3.6D-02, -1.9D-18, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.177882 1 C py 11 0.317638 1 C px
21 -0.293362 2 H s 23 0.292819 3 H s
Vector 9 Occ=0.000000D+00 E= 8.093438D-02 Symmetry=a2"
MO Center= 8.4D-18, 3.7D-18, -1.4D-18, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.077955 1 C pz 9 -0.683288 1 C pz
5 -0.320366 1 C pz
Vector 10 Occ=0.000000D+00 E= 2.333735D-01 Symmetry=a1'
MO Center= -1.1D-13, -1.9D-13, 1.6D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.476720 1 C s 21 -1.487467 2 H s
23 -1.487467 3 H s 25 -1.487467 4 H s
10 1.089880 1 C s 2 0.160271 1 C s
Vector 11 Occ=0.000000D+00 E= 2.365151D-01 Symmetry=e'
MO Center= -3.3D-01, 1.0D-02, 6.3D-30, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.091905 4 H s 7 1.514167 1 C px
23 -1.256301 3 H s 21 -0.835604 2 H s
8 -0.600202 1 C py 11 0.309535 1 C px
3 0.290675 1 C px
Vector 12 Occ=0.000000D+00 E= 2.365151D-01 Symmetry=e'
MO Center= 3.3D-01, -1.0D-02, 1.0D-29, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.933087 2 H s 23 -1.690198 3 H s
8 -1.514167 1 C py 7 -0.600202 1 C px
12 -0.309535 1 C py 4 -0.290675 1 C py
25 -0.242890 4 H s
Vector 13 Occ=0.000000D+00 E= 6.888797D-01 Symmetry=e'
MO Center= 1.3D-01, 6.2D-02, -5.6D-33, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.397489 1 C px 8 -1.000105 1 C py
3 -0.757605 1 C px 4 0.542176 1 C py
11 -0.441026 1 C px 24 0.329690 4 H s
12 0.315618 1 C py 22 -0.272104 3 H s
25 0.156687 4 H s
Vector 14 Occ=0.000000D+00 E= 6.888797D-01 Symmetry=e'
MO Center= -1.3D-01, -6.2D-02, 9.2D-18, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.397489 1 C py 7 1.000105 1 C px
4 -0.757605 1 C py 3 -0.542176 1 C px
12 -0.441026 1 C py 20 -0.347446 2 H s
11 -0.315618 1 C px 22 0.223594 3 H s
21 -0.165125 2 H s 15 -0.159020 1 C dxy
Vector 15 Occ=0.000000D+00 E= 7.462885D-01 Symmetry=a2"
MO Center= -8.8D-31, -4.3D-31, -2.5D-19, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.323808 1 C pz 5 -1.147469 1 C pz
13 -0.488834 1 C pz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 4 3 5 6 7 8 9 10
overlap 1.000 0.999 0.728 0.728 0.932 0.997 0.988 0.988 0.931 0.995
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 14 13 15 16 18 17 19 20
overlap 0.760 0.760 0.730 0.730 0.995 0.999 0.957 0.957 0.999 0.954
alpha 21 22 23 24 25
beta 21 22 24 23 25
overlap 0.954 0.999 0.994 0.994 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.7530 (Exact = 0.7500)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
6.269658297302 0.000000000000 0.000000000000
0.000000000000 6.269658297302 0.000000000000
0.000000000000 0.000000000000 12.539316594605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -5.354979 -6.138226 -5.437733 6.220979
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.354979 -6.138226 -5.437733 6.220979
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.934380 -4.848471 -2.085908 0.000000
Task times cpu: 0.9s wall: 1.7s
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: 306 306 5456 1231 3112 0 0 0
number of processes/call 1.37e+00 1.21e+00 1.19e+00 0.00e+00 0.00e+00
bytes total: 4.15e+06 9.81e+05 2.29e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.68e+06 2.45e+05 9.63e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 187416 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 51
current total bytes 0 0
maximum total bytes 1194184 22511456
maximum total K-bytes 1195 22512
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, F. Aquino, J. Mullin, 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: 0.9s wall: 3.0s

25
QA/tests/sogga11x_h2o/sogga11x_h2o.nw Normal file
View file

@ -0,0 +1,25 @@
echo
start sogga11x_h2o
title sogga11x_h2o
geometry units angstroms
O 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.956914
H 0.926363 0.000000 -0.239868
end
basis
H library 6-31+G*
O library 6-31+G*
end
dft
iterations 50
print intermediate energy info
xc sogga11-x
decomp
grid lebedev 99 14
direct
end
task dft

626
QA/tests/sogga11x_h2o/sogga11x_h2o.out Normal file
View file

@ -0,0 +1,626 @@
argument 1 = sogga11x_h2o.nw
============================== echo of input deck ==============================
echo
start sogga11x_h2o
title sogga11x_h2o
geometry units angstroms
O 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.956914
H 0.926363 0.000000 -0.239868
end
basis
H library 6-31+G*
O library 6-31+G*
end
dft
iterations 50
print intermediate energy info
xc sogga11-x
decomp
grid lebedev 99 14
direct
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 10:43:00 2012
compiled = Thu_Feb_02_10:21:16_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = sogga11x_h2o.nw
prefix = sogga11x_h2o.
data base = ./sogga11x_h2o.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
-------------------
sogga11x_h2o
------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V 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 O 8.0000 0.00000000 0.00000000 0.11714535
2 H 1.0000 0.75670925 0.00000000 -0.46858141
3 H 1.0000 -0.75670925 0.00000000 -0.46858141
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1977189738
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95691
2 Stretch 1 3 0.95691
3 Bend 2 1 3 104.51706
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11714535
H 0.75670925 0.00000000 -0.46858141
H -0.75670925 0.00000000 -0.46858141
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.80831 | 0.95691
3 H | 1 O | 1.80831 | 0.95691
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.52
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 S 8.45000000E-02 1.000000
7 P 8.45000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31+G* 2 2 2s
O 6-31+G* 8 19 4s3p1d
NWChem DFT Module
-----------------
sogga11x_h2o
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 23
number of shells: 12
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
SOGGA11-X Method XC Functional
Hartree-Fock (Exact) Exchange 0.402
SOGGA11-X gradient correction 1.000
SOGGA11-X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: lebedev
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 99 5.0 590
H 0.35 99 6.0 590
Grid pruning is: on
Number of quadrature shells: 198
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 50 iters 50 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: -75.75320674
Non-variational initial energy
------------------------------
Total energy = -75.922816
1-e energy = -121.661700
2-e energy = 36.541164
HOMO = -0.479041
LUMO = 0.081060
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 a1 9 b2 10 b1
11 a1 12 b1 13 a1 14 b1 15 b2
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./sogga11x_h2o.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 69681
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.96 12958078
Stack Space remaining (MW): 13.11 13106962
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3525920119 -8.56D+01 2.53D-02 3.76D-01 0.2
d= 0,ls=0.0,diis 2 -76.3529742062 -3.82D-04 1.19D-02 4.45D-01 0.2
d= 0,ls=0.0,diis 3 -76.3926953999 -3.97D-02 1.33D-03 4.27D-03 0.3
d= 0,ls=0.0,diis 4 -76.3930954160 -4.00D-04 2.05D-04 3.01D-05 0.3
d= 0,ls=0.0,diis 5 -76.3930988960 -3.48D-06 2.84D-05 5.62D-07 0.4
d= 0,ls=0.0,diis 6 -76.3930989614 -6.54D-08 2.82D-06 9.77D-10 0.4
Total DFT energy = -76.393098961352
One electron energy = -122.824539729107
Coulomb energy = 46.514636992783
Exchange energy = -8.551582539396
Correlation energy = -0.729332659433
Nuclear repulsion energy = 9.197718973800
Numeric. integr. density = 10.000000314696
Total iterative time = 0.3s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1 3.0 3.0
a2 0.0 0.0
b1 1.0 1.0
b2 1.0 1.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.953734D+01 Symmetry=a1
MO Center= 7.8D-19, 4.8D-21, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.994158 1 O s
Vector 2 Occ=2.000000D+00 E=-1.131121D+00 Symmetry=a1
MO Center= 8.7D-18, 3.6D-34, -7.5D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.479670 1 O s 6 0.436843 1 O s
1 -0.209567 1 O s
Vector 3 Occ=2.000000D+00 E=-6.012530D-01 Symmetry=b1
MO Center= 1.4D-17, 1.3D-17, -9.9D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.517372 1 O px 7 0.290074 1 O px
20 0.236528 2 H s 22 -0.236528 3 H s
Vector 4 Occ=2.000000D+00 E=-4.559498D-01 Symmetry=a1
MO Center= -7.8D-18, -5.4D-17, 2.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.554830 1 O pz 9 0.360618 1 O pz
6 0.298034 1 O s 2 0.184602 1 O s
Vector 5 Occ=2.000000D+00 E=-3.759601D-01 Symmetry=b2
MO Center= 1.2D-16, -3.9D-18, 9.7D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.635020 1 O py 8 0.454950 1 O py
Vector 6 Occ=0.000000D+00 E= 5.674454D-02 Symmetry=a1
MO Center= -2.6D-16, -3.3D-18, -6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.514751 1 O s 6 -0.974644 1 O s
13 -0.537523 1 O pz 9 0.224866 1 O pz
5 0.202203 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.400070D-01 Symmetry=b1
MO Center= 3.5D-16, -2.3D-17, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.194439 1 O px 7 -0.516238 1 O px
3 -0.272469 1 O px
Vector 8 Occ=0.000000D+00 E= 1.736200D-01 Symmetry=a1
MO Center= -6.3D-15, 1.3D-18, 8.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.366797 1 O pz 6 -0.767110 1 O s
21 0.557056 2 H s 23 0.557056 3 H s
9 -0.293540 1 O pz 5 -0.159361 1 O pz
Vector 9 Occ=0.000000D+00 E= 1.770704D-01 Symmetry=b2
MO Center= -4.8D-18, -1.8D-21, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.210990 1 O py 8 -0.479532 1 O py
4 -0.251813 1 O py
Vector 10 Occ=0.000000D+00 E= 2.362306D-01 Symmetry=b1
MO Center= 2.9D-14, 1.0D-17, -3.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.957099 2 H s 23 -1.957099 3 H s
11 -1.367137 1 O px 7 -0.649351 1 O px
3 -0.276126 1 O px 20 0.159074 2 H s
22 -0.159074 3 H s
Vector 11 Occ=0.000000D+00 E= 2.744475D-01 Symmetry=a1
MO Center= -2.2D-14, -2.9D-18, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.298014 1 O s 21 -2.478757 2 H s
23 -2.478757 3 H s 13 -1.066143 1 O pz
6 0.900230 1 O s 9 -0.674777 1 O pz
5 -0.244739 1 O pz 20 -0.154229 2 H s
22 -0.154229 3 H s
Vector 12 Occ=0.000000D+00 E= 1.025589D+00 Symmetry=b1
MO Center= 5.2D-15, -3.0D-17, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.759886 2 H s 23 -1.759886 3 H s
11 -0.907172 1 O px 20 -0.811502 2 H s
22 0.811502 3 H s 3 0.505124 1 O px
16 0.427849 1 O dxz 7 -0.209798 1 O px
Vector 13 Occ=0.000000D+00 E= 1.127967D+00 Symmetry=a1
MO Center= -4.9D-15, -6.2D-16, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.215988 1 O s 21 -2.071577 2 H s
23 -2.071577 3 H s 10 1.676509 1 O s
2 -0.921275 1 O s 9 -0.830893 1 O pz
5 0.647645 1 O pz 20 0.630864 2 H s
22 0.630864 3 H s 13 -0.616069 1 O pz
Vector 14 Occ=0.000000D+00 E= 1.165816D+00 Symmetry=b1
MO Center= 3.7D-15, -2.0D-16, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.667393 1 O px 3 -0.885829 1 O px
11 -0.656259 1 O px 20 -0.313989 2 H s
22 0.313989 3 H s 16 0.233568 1 O dxz
Vector 15 Occ=0.000000D+00 E= 1.182547D+00 Symmetry=b2
MO Center= 5.5D-17, -3.0D-15, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.445518 1 O py 4 -0.983708 1 O py
12 -0.686377 1 O py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09749815
moments of inertia (a.u.)
------------------
2.193095372038 0.000000000000 0.000000000000
0.000000000000 6.314743204129 0.000000000000
0.000000000000 0.000000000000 4.121647832091
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.894754 -0.447377 -0.447377 0.000000
2 2 0 0 -3.236176 -3.662911 -3.662911 4.089646
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.845618 -2.922809 -2.922809 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.777574 -3.368904 -3.368904 1.960233
Task times cpu: 0.4s wall: 1.1s
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: 158 158 1644 509 697 0 0 0
number of processes/call 1.53e+00 1.24e+00 1.36e+00 0.00e+00 0.00e+00
bytes total: 1.47e+06 4.14e+05 7.21e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote: 4.88e+05 8.50e+04 2.69e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 109768 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 51
current total bytes 0 0
maximum total bytes 1192856 22510520
maximum total K-bytes 1193 22511
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, F. Aquino, J. Mullin, 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: 0.4s wall: 2.4s

26
QA/tests/sogga_ch3/sogga_ch3.nw Normal file
View file

@ -0,0 +1,26 @@
echo
title "sogga_ch3"
start sogga_ch3
geometry units angstroms
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis
H library 6-31+G*
C library 6-31+G*
end
dft
mult 2
iterations 50
print intermediate energy info
xc sogga
decomp
grid lebedev 99 14
direct
end
task dft

818
QA/tests/sogga_ch3/sogga_ch3.out Normal file
View file

@ -0,0 +1,818 @@
argument 1 = sogga_ch3.nw
============================== echo of input deck ==============================
echo
title "sogga_ch3"
start sogga_ch3
geometry units angstroms
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis
H library 6-31+G*
C library 6-31+G*
end
dft
mult 2
iterations 50
print intermediate energy info
xc sogga
decomp
grid lebedev 99 14
direct
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 10:33:39 2012
compiled = Thu_Feb_02_10:21:16_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = sogga_ch3.nw
prefix = sogga_ch3.
data base = ./sogga_ch3.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
-------------------
sogga_ch3
---------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D3H symmetry detected
------
auto-z
------
Looking for out-of-plane bends
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 H 1.0000 0.76202621 0.76202621 0.00000000
3 H 1.0000 0.27892095 -1.04094716 0.00000000
4 H 1.0000 -1.04094716 0.27892095 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.6892125313
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3h
Group number 27
Group order 12
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07767
2 Stretch 1 3 1.07767
3 Stretch 1 4 1.07767
4 Bend 2 1 3 120.00000
5 Bend 2 1 4 120.00000
6 Bend 3 1 4 120.00000
7 Torsion 2 1 3 4 180.00000
8 Torsion 2 1 4 3 180.00000
9 Torsion 3 1 2 4 180.00000
10 Torsion 2 4 1 3 180.00000
11 Torsion 3 2 1 4 180.00000
12 Torsion 2 3 1 4 180.00000
XYZ format geometry
-------------------
4
geometry
C 0.00000000 0.00000000 0.00000000
H 0.76202621 0.76202621 0.00000000
H 0.27892095 -1.04094716 0.00000000
H -1.04094716 0.27892095 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.03650 | 1.07767
3 H | 1 C | 2.03650 | 1.07767
4 H | 1 C | 2.03650 | 1.07767
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 120.00
2 H | 1 C | 4 H | 120.00
3 H | 1 C | 4 H | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 S 4.38000000E-02 1.000000
7 P 4.38000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31+G* 2 2 2s
C 6-31+G* 8 19 4s3p1d
NWChem DFT Module
-----------------
sogga_ch3
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 25
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
SOGGA Method XC Functional
SOGGA gradient correction 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: lebedev
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 99 7.0 590
H 0.35 99 6.0 590
Grid pruning is: on
Number of quadrature shells: 198
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 50 iters 50 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: -39.15818925
Non-variational initial energy
------------------------------
Total energy = -39.482930
1-e energy = -70.490914
2-e energy = 21.318771
HOMO = -0.169567
LUMO = 0.073149
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 a1' 3 e' 4 e' 5 a2"
6 a1' 7 e' 8 e' 9 a2" 10 a1'
11 e' 12 e' 13 e' 14 e' 15 a2"
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 a1' 3 e' 4 e' 5 a2"
6 a1' 7 e' 8 e' 9 a2" 10 a1'
11 e' 12 e' 13 e' 14 e' 15 a2"
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./sogga_ch3.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 69691
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.96 12957928
Stack Space remaining (MW): 13.11 13106848
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -39.5243934433 -4.92D+01 5.20D-03 3.99D-02 0.3
4.35D-03 3.67D-02
d= 0,ls=0.0,diis 2 -39.5333797085 -8.99D-03 2.27D-03 1.72D-03 0.4
2.12D-03 2.02D-03
d= 0,ls=0.0,diis 3 -39.5331814874 1.98D-04 1.38D-03 2.96D-03 0.6
9.76D-04 2.04D-03
d= 0,ls=0.0,diis 4 -39.5345809472 -1.40D-03 4.74D-05 3.41D-07 0.7
1.03D-04 6.92D-06
d= 0,ls=0.0,diis 5 -39.5345845475 -3.60D-06 2.26D-05 1.61D-07 0.9
2.49D-05 1.53D-07
d= 0,ls=0.0,diis 6 -39.5345847621 -2.15D-07 1.98D-06 1.36D-09 1.0
1.85D-06 9.68D-10
Total DFT energy = -39.534584762116
One electron energy = -71.588937388215
Coulomb energy = 28.524797616441
Exchange energy = -5.899424006372
Correlation energy = -0.260233515227
Nuclear repulsion energy = 9.689212531256
Numeric. integr. density = 8.999999901783
Total iterative time = 0.9s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1' 2.0 2.0
a1" 0.0 0.0
a2' 0.0 0.0
a2" 1.0 0.0
e' 2.0 2.0
e" 0.0 0.0
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-9.852033D+00 Symmetry=a1'
MO Center= -4.2D-21, -4.7D-21, 4.2D-37, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.990981 1 C s
Vector 2 Occ=1.000000D+00 E=-6.168002D-01 Symmetry=a1'
MO Center= 3.0D-16, 1.1D-16, 2.1D-19, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.414349 1 C s 2 0.395541 1 C s
1 -0.206407 1 C s
Vector 3 Occ=1.000000D+00 E=-3.723882D-01 Symmetry=e'
MO Center= -5.5D-03, -2.5D-01, -6.5D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.427492 1 C py 22 -0.272271 3 H s
8 0.194095 1 C py 3 -0.182653 1 C px
23 -0.183065 3 H s 24 0.169842 4 H s
Vector 4 Occ=1.000000D+00 E=-3.723882D-01 Symmetry=e'
MO Center= 5.5D-03, 2.5D-01, 2.6D-32, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.427492 1 C px 20 0.255254 2 H s
24 -0.216333 4 H s 7 0.194095 1 C px
4 0.182653 1 C py 21 0.171623 2 H s
Vector 5 Occ=1.000000D+00 E=-1.915315D-01 Symmetry=a2"
MO Center= -7.3D-33, 4.8D-33, -2.6D-19, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.590351 1 C pz 9 0.466552 1 C pz
Vector 6 Occ=0.000000D+00 E= 1.171289D-02 Symmetry=a1'
MO Center= 3.8D-17, -3.5D-17, -7.5D-32, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.360003 1 C s 6 -0.842377 1 C s
2 -0.186950 1 C s
Vector 7 Occ=0.000000D+00 E= 5.310109D-02 Symmetry=e'
MO Center= 3.2D-02, -5.2D-02, -1.5D-17, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.146624 1 C px 3 -0.213981 1 C px
7 -0.204489 1 C px
Vector 8 Occ=0.000000D+00 E= 5.310109D-02 Symmetry=e'
MO Center= -3.2D-02, 5.2D-02, 5.0D-33, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.146624 1 C py 4 -0.213981 1 C py
8 -0.204489 1 C py
Vector 9 Occ=0.000000D+00 E= 6.430863D-02 Symmetry=a2"
MO Center= 1.4D-33, -4.0D-32, 1.9D-21, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.126440 1 C pz 9 -0.378463 1 C pz
5 -0.271104 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.726701D-01 Symmetry=e'
MO Center= -2.5D-01, -4.4D-02, 4.3D-32, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.009584 4 H s 23 -1.390370 3 H s
7 1.353179 1 C px 8 -0.704187 1 C py
21 -0.619213 2 H s 11 0.399780 1 C px
3 0.296413 1 C px 12 -0.208043 1 C py
24 0.167904 4 H s 4 -0.154251 1 C py
Vector 11 Occ=0.000000D+00 E= 1.726701D-01 Symmetry=e'
MO Center= 2.5D-01, 4.4D-02, 1.2D-17, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.962964 2 H s 23 -1.517737 3 H s
8 -1.353179 1 C py 7 -0.704187 1 C px
25 -0.445228 4 H s 12 -0.399780 1 C py
4 -0.296413 1 C py 11 -0.208043 1 C px
20 0.164009 2 H s 3 -0.154251 1 C px
Vector 12 Occ=0.000000D+00 E= 1.727602D-01 Symmetry=a1'
MO Center= 6.9D-12, 1.3D-11, 5.6D-18, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.278218 1 C s 21 -1.433409 2 H s
23 -1.433409 3 H s 25 -1.433409 4 H s
10 1.273592 1 C s 20 -0.156587 2 H s
22 -0.156587 3 H s 24 -0.156587 4 H s
Vector 13 Occ=0.000000D+00 E= 6.030420D-01 Symmetry=e'
MO Center= -2.9D-02, -1.5D-01, 2.0D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.627012 1 C px 3 -0.857432 1 C px
8 0.860282 1 C py 11 -0.489538 1 C px
4 -0.453367 1 C py 21 -0.344203 2 H s
25 0.263989 4 H s 12 -0.258843 1 C py
20 -0.252213 2 H s 24 0.193437 4 H s
Vector 14 Occ=0.000000D+00 E= 6.030420D-01 Symmetry=e'
MO Center= 2.9D-02, 1.5D-01, 4.6D-33, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.627012 1 C py 4 -0.857432 1 C py
7 -0.860282 1 C px 12 -0.489538 1 C py
3 0.453367 1 C px 23 0.351140 3 H s
11 0.258843 1 C px 22 0.257297 3 H s
25 -0.245036 4 H s 24 -0.179550 4 H s
Vector 15 Occ=0.000000D+00 E= 6.124349D-01 Symmetry=a2"
MO Center= -6.6D-31, -2.6D-30, -5.6D-18, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.414022 1 C pz 5 -1.078585 1 C pz
13 -0.592564 1 C pz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-9.838413D+00 Symmetry=a1'
MO Center= 1.5D-18, -2.2D-18, 1.3D-20, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.991571 1 C s
Vector 2 Occ=1.000000D+00 E=-5.825684D-01 Symmetry=a1'
MO Center= 2.1D-16, 4.0D-17, -1.0D-19, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.379788 1 C s 6 0.351988 1 C s
1 -0.199333 1 C s 20 0.154857 2 H s
22 0.154857 3 H s 24 0.154857 4 H s
Vector 3 Occ=1.000000D+00 E=-3.600758D-01 Symmetry=e'
MO Center= -3.6D-02, -2.6D-01, -5.0D-37, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.401271 1 C py 22 -0.282677 3 H s
23 -0.204993 3 H s 3 -0.199563 1 C px
24 0.190889 4 H s 8 0.168680 1 C py
Vector 4 Occ=1.000000D+00 E=-3.600758D-01 Symmetry=e'
MO Center= 3.6D-02, 2.6D-01, -1.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.401271 1 C px 20 0.273413 2 H s
24 -0.216198 4 H s 4 0.199563 1 C py
21 0.198275 2 H s 7 0.168680 1 C px
25 -0.156783 4 H s
Vector 5 Occ=0.000000D+00 E=-1.015558D-01 Symmetry=a2"
MO Center= -6.5D-36, -1.5D-35, 1.1D-19, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.522103 1 C pz 9 0.461884 1 C pz
13 0.248217 1 C pz
Vector 6 Occ=0.000000D+00 E= 2.690100D-02 Symmetry=a1'
MO Center= 8.3D-17, 1.0D-17, 1.4D-34, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.336040 1 C s 6 -0.943096 1 C s
2 -0.168295 1 C s
Vector 7 Occ=0.000000D+00 E= 6.067917D-02 Symmetry=e'
MO Center= 5.5D-02, 1.2D-02, -6.4D-19, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.012931 1 C px 12 -0.553481 1 C py
7 -0.192357 1 C px 3 -0.185430 1 C px
Vector 8 Occ=0.000000D+00 E= 6.067917D-02 Symmetry=e'
MO Center= -5.5D-02, -1.2D-02, 1.7D-33, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.012931 1 C py 11 0.553481 1 C px
8 -0.192357 1 C py 4 -0.185430 1 C py
Vector 9 Occ=0.000000D+00 E= 9.960304D-02 Symmetry=a2"
MO Center= 3.6D-18, 3.5D-18, 6.8D-19, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.121507 1 C pz 9 -0.474375 1 C pz
5 -0.302870 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.804502D-01 Symmetry=e'
MO Center= -2.4D-01, 2.5D-03, 5.2D-17, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.051655 4 H s 7 1.425615 1 C px
23 -1.250207 3 H s 21 -0.801447 2 H s
8 -0.581709 1 C py 11 0.419484 1 C px
3 0.312470 1 C px 12 -0.171166 1 C py
24 0.159149 4 H s
Vector 11 Occ=0.000000D+00 E= 1.804502D-01 Symmetry=e'
MO Center= 2.4D-01, -2.5D-03, 2.4D-17, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.906331 2 H s 23 -1.647239 3 H s
8 -1.425615 1 C py 7 -0.581709 1 C px
12 -0.419484 1 C py 4 -0.312470 1 C py
25 -0.259092 4 H s 11 -0.171166 1 C px
Vector 12 Occ=0.000000D+00 E= 1.980824D-01 Symmetry=a1'
MO Center= 9.4D-14, 3.9D-14, -6.5D-19, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.282575 1 C s 21 -1.449117 2 H s
23 -1.449117 3 H s 25 -1.449117 4 H s
10 1.311980 1 C s 2 0.156158 1 C s
Vector 13 Occ=0.000000D+00 E= 6.206547D-01 Symmetry=e'
MO Center= 3.4D-02, -1.5D-01, 5.1D-19, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.754201 1 C px 3 -0.926948 1 C px
11 -0.533443 1 C px 8 0.503364 1 C py
21 -0.292826 2 H s 25 0.286920 4 H s
4 -0.265986 1 C py 20 -0.241570 2 H s
24 0.236698 4 H s 12 -0.153070 1 C py
Vector 14 Occ=0.000000D+00 E= 6.206547D-01 Symmetry=e'
MO Center= -3.4D-02, 1.5D-01, 9.1D-34, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.754201 1 C py 4 -0.926948 1 C py
12 -0.533443 1 C py 7 -0.503364 1 C px
23 0.334716 3 H s 22 0.276128 3 H s
3 0.265986 1 C px 25 -0.172472 4 H s
21 -0.162244 2 H s 11 0.153070 1 C px
Vector 15 Occ=0.000000D+00 E= 6.881651D-01 Symmetry=a2"
MO Center= -1.3D-17, 5.2D-18, 5.2D-18, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.386360 1 C pz 5 -1.105005 1 C pz
13 -0.564970 1 C pz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 0.999 0.998 0.998 0.993 1.000 0.815 0.815 0.993 0.995
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 18 17 19 20
overlap 0.995 0.999 0.979 0.979 0.999 0.997 0.937 0.937 0.996 0.999
alpha 21 22 23 24 25
beta 21 22 23 24 25
overlap 0.999 0.999 0.889 0.889 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.7532 (Exact = 0.7500)
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
6.269658297302 0.000000000000 0.000000000000
0.000000000000 6.269658297302 0.000000000000
0.000000000000 0.000000000000 12.539316594605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -5.419980 -6.180852 -5.460107 6.220979
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.419980 -6.180852 -5.460107 6.220979
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -7.076481 -4.968474 -2.108007 0.000000
Task times cpu: 1.0s wall: 1.8s
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: 306 306 5239 1233 3203 0 0 0
number of processes/call 1.39e+00 1.21e+00 1.19e+00 0.00e+00 0.00e+00
bytes total: 3.97e+06 9.82e+05 2.26e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.65e+06 2.45e+05 9.64e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 187416 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 51
current total bytes 0 0
maximum total bytes 1194184 22511456
maximum total K-bytes 1195 22512
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, F. Aquino, J. Mullin, 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: 1.0s wall: 3.0s

24
QA/tests/sogga_h2o/sogga_h2o.nw Normal file
View file

@ -0,0 +1,24 @@
echo
start sogga_h2o
title "sogga_h2o"
geometry units angstroms
O 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.956914
H 0.926363 0.000000 -0.239868
end
basis
H library 6-31+G*
O library 6-31+G*
end
dft
iterations 50
print intermediate energy info
xc sogga
decomp
grid lebedev 99 14
direct
end
task dft

627
QA/tests/sogga_h2o/sogga_h2o.out Normal file
View file

@ -0,0 +1,627 @@
argument 1 = sogga_h2o.nw
============================== echo of input deck ==============================
echo
start sogga_h2o
title "sogga_h2o"
geometry units angstroms
O 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.956914
H 0.926363 0.000000 -0.239868
end
basis
H library 6-31+G*
O library 6-31+G*
end
dft
iterations 50
print intermediate energy info
xc sogga
decomp
grid lebedev 99 14
direct
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 10:57:12 2012
compiled = Thu_Feb_02_10:21:16_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = sogga_h2o.nw
prefix = sogga_h2o.
data base = ./sogga_h2o.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
-------------------
sogga_h2o
---------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V 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 O 8.0000 0.00000000 0.00000000 0.11714535
2 H 1.0000 0.75670925 0.00000000 -0.46858141
3 H 1.0000 -0.75670925 0.00000000 -0.46858141
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1977189738
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95691
2 Stretch 1 3 0.95691
3 Bend 2 1 3 104.51706
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11714535
H 0.75670925 0.00000000 -0.46858141
H -0.75670925 0.00000000 -0.46858141
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.80831 | 0.95691
3 H | 1 O | 1.80831 | 0.95691
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.52
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 S 8.45000000E-02 1.000000
7 P 8.45000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31+G* 2 2 2s
O 6-31+G* 8 19 4s3p1d
NWChem DFT Module
-----------------
sogga_h2o
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
This is a Direct SCF calculation.
AO basis - number of functions: 23
number of shells: 12
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
SOGGA Method XC Functional
SOGGA gradient correction 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: lebedev
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 99 5.0 590
H 0.35 99 6.0 590
Grid pruning is: on
Number of quadrature shells: 198
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 50 iters 50 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: -75.75320674
Non-variational initial energy
------------------------------
Total energy = -75.922816
1-e energy = -121.661700
2-e energy = 36.541164
HOMO = -0.479041
LUMO = 0.081060
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 a1 9 b2 10 b1
11 a1 12 b1 13 a1 14 b1 15 b2
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./sogga_h2o.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 69702
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.96 12958078
Stack Space remaining (MW): 13.11 13106962
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.9741161535 -8.52D+01 3.77D-02 4.90D-01 0.2
d= 0,ls=0.0,diis 2 -75.9061655491 6.80D-02 2.33D-02 1.16D+00 0.2
d= 0,ls=0.0,diis 3 -76.0131705059 -1.07D-01 3.34D-03 3.81D-02 0.2
d= 0,ls=0.0,diis 4 -76.0166765928 -3.51D-03 4.56D-04 3.37D-04 0.3
d= 0,ls=0.0,diis 5 -76.0167111654 -3.46D-05 2.60D-05 2.67D-07 0.3
d= 0,ls=0.0,diis 6 -76.0167112000 -3.46D-08 3.96D-06 3.93D-08 0.4
Total DFT energy = -76.016711200026
One electron energy = -122.807824693351
Coulomb energy = 46.483477411929
Exchange energy = -8.565017577190
Correlation energy = -0.325065315214
Nuclear repulsion energy = 9.197718973800
Numeric. integr. density = 10.000000306513
Total iterative time = 0.3s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1 3.0 3.0
a2 0.0 0.0
b1 1.0 1.0
b2 1.0 1.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.870357D+01 Symmetry=a1
MO Center= 2.0D-18, 3.8D-21, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.991709 1 O s
Vector 2 Occ=2.000000D+00 E=-9.306609D-01 Symmetry=a1
MO Center= -4.2D-17, -1.2D-17, -9.9D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467333 1 O s 6 0.432683 1 O s
1 -0.208734 1 O s
Vector 3 Occ=2.000000D+00 E=-4.847026D-01 Symmetry=b1
MO Center= -4.2D-17, 2.0D-33, -9.9D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.527261 1 O px 7 0.269307 1 O px
20 0.238020 2 H s 22 -0.238020 3 H s
Vector 4 Occ=2.000000D+00 E=-3.334415D-01 Symmetry=a1
MO Center= 6.1D-18, -2.5D-17, 2.2D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.556928 1 O pz 9 0.337895 1 O pz
6 0.320182 1 O s 2 0.194137 1 O s
Vector 5 Occ=2.000000D+00 E=-2.556544D-01 Symmetry=b2
MO Center= 3.4D-17, 3.1D-17, 9.6D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.638763 1 O py 8 0.436699 1 O py
Vector 6 Occ=0.000000D+00 E= 1.623344D-02 Symmetry=a1
MO Center= -1.1D-15, -5.5D-17, -6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.220871 1 O s 6 -1.025259 1 O s
13 -0.418137 1 O pz 9 0.256108 1 O pz
5 0.243778 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.047107D-01 Symmetry=b1
MO Center= 3.3D-16, 1.7D-17, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.806806 1 O px 7 -0.607822 1 O px
21 0.474250 2 H s 23 -0.474250 3 H s
3 -0.373921 1 O px
Vector 8 Occ=0.000000D+00 E= 1.498214D-01 Symmetry=b2
MO Center= -8.5D-19, -9.4D-21, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.192506 1 O py 8 -0.451247 1 O py
4 -0.284494 1 O py
Vector 9 Occ=0.000000D+00 E= 1.509125D-01 Symmetry=a1
MO Center= 4.0D-16, 4.3D-19, 8.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.298789 1 O pz 6 -0.697389 1 O s
21 0.427304 2 H s 23 0.427304 3 H s
9 -0.301273 1 O pz 5 -0.197179 1 O pz
Vector 10 Occ=0.000000D+00 E= 1.930931D-01 Symmetry=b1
MO Center= -3.7D-14, 4.9D-19, 3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.818096 2 H s 23 1.818096 3 H s
11 1.591977 1 O px 7 0.483273 1 O px
3 0.219362 1 O px 20 -0.176114 2 H s
22 0.176114 3 H s
Vector 11 Occ=0.000000D+00 E= 2.302016D-01 Symmetry=a1
MO Center= 3.8D-14, -1.2D-17, -5.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.340171 1 O s 21 -2.420114 2 H s
23 -2.420114 3 H s 13 -1.156743 1 O pz
6 0.816546 1 O s 9 -0.606463 1 O pz
5 -0.241173 1 O pz 20 -0.180682 2 H s
22 -0.180682 3 H s
Vector 12 Occ=0.000000D+00 E= 9.132782D-01 Symmetry=b1
MO Center= 8.9D-16, 2.0D-18, -3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.817476 2 H s 23 -1.817476 3 H s
11 -0.807764 1 O px 20 -0.731198 2 H s
22 0.731198 3 H s 3 0.640342 1 O px
7 -0.557431 1 O px 16 0.377874 1 O dxz
Vector 13 Occ=0.000000D+00 E= 1.003637D+00 Symmetry=a1
MO Center= -8.3D-16, -2.7D-17, -4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.017438 2 H s 23 2.017438 3 H s
6 -1.969227 1 O s 10 -1.726154 1 O s
9 1.123612 1 O pz 2 0.781510 1 O s
5 -0.768220 1 O pz 20 -0.527768 2 H s
22 -0.527768 3 H s 13 0.462958 1 O pz
Vector 14 Occ=0.000000D+00 E= 1.060892D+00 Symmetry=b1
MO Center= -4.4D-16, -6.4D-31, 3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.606554 1 O px 11 -0.837038 1 O px
3 -0.762535 1 O px 20 -0.450345 2 H s
22 0.450345 3 H s 16 0.328833 1 O dxz
21 0.290744 2 H s 23 -0.290744 3 H s
Vector 15 Occ=0.000000D+00 E= 1.065880D+00 Symmetry=b2
MO Center= 3.0D-19, 4.9D-16, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.459759 1 O py 4 -0.972268 1 O py
12 -0.714028 1 O py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09749815
moments of inertia (a.u.)
------------------
2.193095372038 0.000000000000 0.000000000000
0.000000000000 6.314743204129 0.000000000000
0.000000000000 0.000000000000 4.121647832091
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.890625 -0.445313 -0.445313 0.000000
2 2 0 0 -3.315270 -3.702458 -3.702458 4.089646
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.962765 -2.981382 -2.981382 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.878819 -3.419526 -3.419526 1.960233
Task times cpu: 0.4s wall: 1.1s
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: 158 158 2139 515 1068 0 0 0
number of processes/call 1.40e+00 1.23e+00 1.24e+00 0.00e+00 0.00e+00
bytes total: 1.79e+06 4.15e+05 9.99e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote: 5.44e+05 8.63e+04 3.05e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 109768 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 51
current total bytes 0 0
maximum total bytes 1192856 22510520
maximum total K-bytes 1193 22511
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, F. Aquino, J. Mullin, 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: 0.4s wall: 2.4s