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m08so test

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This commit is contained in:
Niri Govind 2012-02-03 06:12:24 +00:00
parent b497fa1ddf
commit 692f661ebf
2 changed files with 182 additions and 163 deletions
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7
QA/tests/m08so_ch3/m08so_ch3.nw
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@ -1,15 +1,20 @@
title "test M08-SO"
echo
title m08so_ch3
start m08so_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

338
QA/tests/m08so_ch3/m08so_ch3.out
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@ -1,22 +1,25 @@
../bin/LINUX64/nwchem, len=21
tsth20.nw, len=9
argument 1 = tsth20.nw
argument 1 = m08so_ch3.nw
============================== echo of input deck ==============================
title "test M08-SO"
echo
title m08so_ch3
start m08so_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
@ -34,7 +37,7 @@ task dft
Northwest Computational Chemistry Package (NWChem) 6.0
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
@ -67,18 +70,18 @@ task dft
Job information
---------------
hostname = login1
program = ../bin/LINUX64/nwchem
date = Wed Jan 11 10:29:29 2012
hostname = orion
program = ../../../bin/LINUX64/nwchem
date = Thu Feb 2 22:11:30 2012
compiled = Thu_Jan_05_12:19:53_2012
source = /home/xe1/peverati/nwchem-6.0/
nwchem branch = 6.0
input = tsth20.nw
prefix = tsth20.
data base = ./tsth20.db
compiled = Thu_Feb_02_21:30:19_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
input = m08so_ch3.nw
prefix = m08so_ch3.
data base = ./m08so_ch3.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -107,8 +110,8 @@ task dft
-------------------
test M08-SO
-----------
m08so_ch3
---------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
@ -220,6 +223,9 @@ task dft
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
@ -276,7 +282,7 @@ task dft
-----------------
test M08-SO
m08so_ch3
Caching 1-el integrals
@ -392,86 +398,99 @@ task dft
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Grid_pts file = ./tsth20.gridpts.0
Grid_pts file = ./m08so_ch3.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 43 Max. recs in file = 745418
Max. records in memory = 12 Max. recs in file = 69570
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.58 12576969
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 -39.7916850382 -4.95D+01 4.09D-03 3.40D-02 0.9
d= 0,ls=0.0,diis 1 -39.7916850119 -4.95D+01 4.09D-03 3.40D-02 0.4
3.96D-03 3.51D-02
d= 0,ls=0.0,diis 2 -39.8028210456 -1.11D-02 5.81D-04 2.85D-04 1.5
d= 0,ls=0.0,diis 2 -39.8028210445 -1.11D-02 5.81D-04 2.85D-04 0.6
1.25D-03 9.72D-04
d= 0,ls=0.0,diis 3 -39.8032221441 -4.01D-04 5.04D-04 2.96D-04 2.2
d= 0,ls=0.0,diis 3 -39.8032221434 -4.01D-04 5.04D-04 2.96D-04 0.8
1.79D-04 5.76D-05
d= 0,ls=0.0,diis 4 -39.8033359982 -1.14D-04 1.52D-04 5.65D-06 2.8
d= 0,ls=0.0,diis 4 -39.8033359983 -1.14D-04 1.52D-04 5.65D-06 1.1
2.67D-04 3.77D-05
d= 0,ls=0.0,diis 5 -39.8033589687 -2.30D-05 6.24D-05 6.71D-07 3.5
d= 0,ls=0.0,diis 5 -39.8033589688 -2.30D-05 6.24D-05 6.71D-07 1.3
5.73D-05 6.18D-07
d= 0,ls=0.0,diis 6 -39.8033600057 -1.04D-06 3.30D-06 3.78D-09 4.1
d= 0,ls=0.0,diis 6 -39.8033600058 -1.04D-06 3.30D-06 3.78D-09 1.5
4.61D-06 3.07D-09
d= 0,ls=0.0,diis 7 -39.8033600100 -4.30D-09 4.83D-07 5.27D-11 4.8
d= 0,ls=0.0,diis 7 -39.8033600101 -4.30D-09 4.83D-07 5.27D-11 1.8
4.08D-07 1.70D-11
Total DFT energy = -39.803360009998
One electron energy = -71.563569348147
Coulomb energy = 28.503440434566
Exchange energy = -6.215210524061
Correlation energy = -0.217233103611
Total DFT energy = -39.803360010127
One electron energy = -71.563569348409
Coulomb energy = 28.503440434884
Exchange energy = -6.215210524336
Correlation energy = -0.217233103522
Nuclear repulsion energy = 9.689212531256
Numeric. integr. density = 8.999999919127
Numeric. integr. density = 8.999999919317
Total iterative time = 4.7s
Total iterative time = 1.7s
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=-1.053116D+01 Symmetry=a1'
MO Center= -9.3D-21, -9.3D-21, 7.1D-39, r^2= 2.8D-02
MO Center= -4.9D-19, 1.9D-18, -1.6D-21, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 -0.991640 1 C s
1 0.991640 1 C s
Vector 2 Occ=1.000000D+00 E=-7.774667D-01 Symmetry=a1'
MO Center= 6.9D-18, -3.4D-17, 3.7D-51, r^2= 9.8D-01
MO Center= 6.9D-18, -4.9D-17, 1.1D-20, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.398356 1 C s 2 -0.388748 1 C s
1 0.203196 1 C s
6 0.398356 1 C s 2 0.388748 1 C s
1 -0.203196 1 C s
Vector 3 Occ=1.000000D+00 E=-4.941230D-01 Symmetry=e'
MO Center= -1.5D-01, 2.0D-01, 4.9D-17, r^2= 1.2D+00
MO Center= -2.4D-01, -4.0D-02, 1.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.463668 1 C px 24 0.261263 4 H s
7 -0.209688 1 C px 20 -0.207903 2 H s
25 0.178449 4 H s
3 0.413398 1 C px 24 -0.269863 4 H s
4 -0.212289 1 C py 7 0.186954 1 C px
22 0.185382 3 H s 25 -0.184323 4 H s
Vector 4 Occ=1.000000D+00 E=-4.941230D-01 Symmetry=e'
MO Center= 1.5D-01, -2.0D-01, 2.9D-32, r^2= 1.2D+00
MO Center= 2.4D-01, 4.0D-02, -1.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.463668 1 C py 22 -0.270873 3 H s
8 0.209688 1 C py 23 -0.185014 3 H s
20 0.181647 2 H s
4 0.413398 1 C py 20 0.262836 2 H s
3 0.212289 1 C px 22 -0.204581 3 H s
8 0.186954 1 C py 21 0.179524 2 H s
Vector 5 Occ=1.000000D+00 E=-2.947075D-01 Symmetry=a2"
MO Center= -1.7D-17, -1.1D-17, 2.8D-20, r^2= 1.3D+00
MO Center= -2.4D-32, 9.7D-33, -2.3D-20, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.592937 1 C pz 9 -0.468722 1 C pz
5 0.592937 1 C pz 9 0.468722 1 C pz
Vector 6 Occ=0.000000D+00 E= 2.581026D-02 Symmetry=a1'
MO Center= 5.6D-17, 2.4D-17, 2.4D-19, r^2= 7.5D+00
MO Center= 8.6D-15, 7.6D-15, 4.8D-19, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.555532 1 C s 6 -0.613742 1 C s
@ -479,199 +498,194 @@ task dft
25 -0.174997 4 H s
Vector 7 Occ=0.000000D+00 E= 4.377314D-02 Symmetry=e'
MO Center= 1.3D-01, -1.3D-02, 1.5D-33, r^2= 9.6D+00
MO Center= -8.9D-02, -9.3D-02, 5.0D-32, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -1.150961 1 C px 12 0.410473 1 C py
25 -0.310400 4 H s 23 0.176961 3 H s
7 0.158058 1 C px
11 0.874523 1 C px 12 0.853468 1 C py
21 -0.311392 2 H s 25 0.158982 4 H s
23 0.152410 3 H s
Vector 8 Occ=0.000000D+00 E= 4.377314D-02 Symmetry=e'
MO Center= -1.3D-01, 1.3D-02, -3.6D-19, r^2= 9.6D+00
MO Center= 8.9D-02, 9.3D-02, 6.4D-33, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.150961 1 C py 11 0.410473 1 C px
21 -0.281378 2 H s 23 0.256251 3 H s
8 -0.158058 1 C py
12 0.874523 1 C py 11 -0.853468 1 C px
23 0.271571 3 H s 25 -0.267776 4 H s
Vector 9 Occ=0.000000D+00 E= 6.974780D-02 Symmetry=a2"
MO Center= 8.2D-18, 1.1D-17, -1.9D-18, r^2= 9.1D+00
MO Center= -7.8D-18, -1.1D-17, 7.5D-19, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.154696 1 C pz 9 0.442629 1 C pz
5 0.214309 1 C pz
13 1.154696 1 C pz 9 -0.442629 1 C pz
5 -0.214309 1 C pz
Vector 10 Occ=0.000000D+00 E= 2.250037D-01 Symmetry=a1'
MO Center= 1.4D-15, 5.0D-16, 1.9D-18, r^2= 4.0D+00
MO Center= -2.6D-13, -3.3D-13, -1.2D-18, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -2.461501 1 C s 21 1.482398 2 H s
25 1.482398 4 H s 23 1.482398 3 H s
10 -1.103391 1 C s
6 2.461501 1 C s 21 -1.482398 2 H s
23 -1.482398 3 H s 25 -1.482398 4 H s
10 1.103391 1 C s
Vector 11 Occ=0.000000D+00 E= 2.286329D-01 Symmetry=e'
MO Center= 3.2D-01, -1.0D-01, -1.6D-32, r^2= 3.2D+00
MO Center= -3.1D-01, 1.3D-01, -4.4D-29, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.856443 3 H s 21 -1.803267 2 H s
8 1.556787 1 C py 7 0.375429 1 C px
12 0.347188 1 C py 4 0.301633 1 C py
25 2.109204 4 H s 7 1.570357 1 C px
21 -1.172643 2 H s 23 -0.936562 3 H s
11 0.350214 1 C px 8 -0.313861 1 C py
3 0.304262 1 C px
Vector 12 Occ=0.000000D+00 E= 2.286329D-01 Symmetry=e'
MO Center= -3.2D-01, 1.0D-01, 3.7D-17, r^2= 3.2D+00
MO Center= 3.1D-01, -1.3D-01, 1.1D-17, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.112935 4 H s 7 1.556787 1 C px
21 -1.102519 2 H s 23 -1.010416 3 H s
8 -0.375429 1 C py 11 0.347188 1 C px
3 0.301633 1 C px
23 1.894775 3 H s 21 -1.758474 2 H s
8 1.570357 1 C py 12 0.350214 1 C py
7 0.313861 1 C px 4 0.304262 1 C py
Vector 13 Occ=0.000000D+00 E= 6.686903D-01 Symmetry=e'
MO Center= 5.0D-02, -1.5D-01, -2.9D-32, r^2= 2.7D+00
MO Center= -9.5D-02, 1.2D-01, -4.8D-31, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.727882 1 C px 3 0.928091 1 C px
11 0.498412 1 C px 8 -0.404419 1 C py
24 -0.280048 4 H s 20 0.269921 2 H s
25 -0.229866 4 H s 21 0.221554 2 H s
4 0.217224 1 C py
8 1.770792 1 C py 4 -0.951139 1 C py
12 -0.510789 1 C py 22 0.311575 3 H s
23 0.255744 3 H s 20 -0.209489 2 H s
21 -0.171951 2 H s
Vector 14 Occ=0.000000D+00 E= 6.686903D-01 Symmetry=e'
MO Center= -5.0D-02, 1.5D-01, 1.2D-31, r^2= 2.7D+00
MO Center= 9.5D-02, -1.2D-01, -2.8D-32, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.727882 1 C py 4 0.928091 1 C py
12 0.498412 1 C py 7 0.404419 1 C px
22 -0.317524 3 H s 23 -0.260627 3 H s
3 -0.217224 1 C px 20 0.167532 2 H s
7 1.770792 1 C px 3 -0.951139 1 C px
11 -0.510789 1 C px 24 0.300837 4 H s
25 0.246930 4 H s 20 -0.238827 2 H s
21 -0.196032 2 H s
Vector 15 Occ=0.000000D+00 E= 6.821995D-01 Symmetry=a2"
MO Center= -1.2D-32, 6.9D-33, 2.0D-31, r^2= 2.6D+00
MO Center= 1.5D-18, 6.1D-18, 8.2D-19, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -1.394540 1 C pz 5 1.089888 1 C pz
13 0.537466 1 C pz
9 1.394540 1 C pz 5 -1.089888 1 C pz
13 -0.537466 1 C pz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.051383D+01 Symmetry=a1'
MO Center= -4.2D-21, -5.1D-21, -1.8D-39, r^2= 2.8D-02
MO Center= 1.0D-17, -1.0D-18, 3.5D-21, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992150 1 C s
Vector 2 Occ=1.000000D+00 E=-7.429747D-01 Symmetry=a1'
MO Center= -1.0D-17, 2.6D-18, 4.5D-37, r^2= 1.0D+00
MO Center= -1.3D-16, 1.2D-16, -4.1D-20, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.368780 1 C s 6 0.352646 1 C s
1 -0.196302 1 C s 20 0.159550 2 H s
24 0.159550 4 H s 22 0.159550 3 H s
22 0.159550 3 H s 24 0.159550 4 H s
Vector 3 Occ=1.000000D+00 E=-4.875248D-01 Symmetry=e'
MO Center= -1.5D-01, 2.3D-01, 1.3D-16, r^2= 1.2D+00
MO Center= 2.9D-03, -2.7D-01, 9.1D-33, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.438951 1 C px 24 0.274046 4 H s
20 -0.227827 2 H s 25 0.199141 4 H s
7 -0.185176 1 C px 21 -0.165555 2 H s
4 0.408629 1 C py 22 -0.291112 3 H s
23 -0.211542 3 H s 24 0.177366 4 H s
8 0.172385 1 C py 3 -0.166686 1 C px
Vector 4 Occ=1.000000D+00 E=-4.875248D-01 Symmetry=e'
MO Center= 1.5D-01, -2.3D-01, -6.8D-17, r^2= 1.2D+00
MO Center= -2.9D-03, 2.7D-01, 1.3D-33, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.438951 1 C py 22 0.289757 3 H s
23 0.210557 3 H s 8 -0.185176 1 C py
20 -0.184905 2 H s
3 0.408629 1 C px 20 0.270476 2 H s
24 -0.233745 4 H s 21 0.196546 2 H s
7 0.172385 1 C px 25 -0.169855 4 H s
4 0.166686 1 C py
Vector 5 Occ=0.000000D+00 E=-4.609907D-02 Symmetry=a2"
MO Center= 3.9D-18, -1.6D-17, 4.7D-18, r^2= 5.0D+00
MO Center= 3.8D-18, -2.9D-18, 3.9D-18, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.712576 1 C pz 5 -0.330257 1 C pz
9 -0.213870 1 C pz
13 0.712576 1 C pz 5 0.330257 1 C pz
9 0.213870 1 C pz
Vector 6 Occ=0.000000D+00 E= 6.577134D-03 Symmetry=a1'
MO Center= -7.5D-15, -1.2D-14, -4.7D-19, r^2= 7.8D+00
MO Center= -1.5D-16, -1.8D-16, -3.7D-18, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.631360 1 C s 6 -0.540594 1 C s
23 -0.256187 3 H s 21 -0.256187 2 H s
21 -0.256187 2 H s 23 -0.256187 3 H s
25 -0.256187 4 H s
Vector 7 Occ=0.000000D+00 E= 3.008781D-02 Symmetry=e'
MO Center= 5.8D-02, 1.4D-01, 1.9D-32, r^2= 9.7D+00
MO Center= -6.5D-02, -1.3D-01, -8.7D-34, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -1.022899 1 C py 11 0.691866 1 C px
23 -0.347412 3 H s 25 0.277735 4 H s
11 1.004671 1 C px 12 0.718079 1 C py
21 -0.362610 2 H s 25 0.233546 4 H s
Vector 8 Occ=0.000000D+00 E= 3.008781D-02 Symmetry=e'
MO Center= -5.8D-02, -1.4D-01, -1.2D-17, r^2= 9.7D+00
MO Center= 6.5D-02, 1.3D-01, 9.1D-18, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.022899 1 C px 12 0.691866 1 C py
21 -0.360929 2 H s 25 0.240807 4 H s
12 1.004671 1 C py 11 -0.718079 1 C px
23 0.344191 3 H s 25 -0.283868 4 H s
Vector 9 Occ=0.000000D+00 E= 7.587308D-02 Symmetry=a2"
MO Center= -5.9D-33, -4.4D-34, -3.6D-18, r^2= 5.9D+00
MO Center= 9.1D-17, 8.0D-17, 2.2D-19, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.953395 1 C pz 9 -0.771281 1 C pz
5 -0.382171 1 C pz
Vector 10 Occ=0.000000D+00 E= 2.356798D-01 Symmetry=a1'
MO Center= 1.1D-15, 2.8D-16, -5.9D-19, r^2= 3.8D+00
MO Center= -1.5D-13, -4.2D-13, -2.7D-19, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -2.543653 1 C s 21 1.501273 2 H s
23 1.501273 3 H s 25 1.501273 4 H s
10 -1.035854 1 C s
6 2.543653 1 C s 21 -1.501273 2 H s
23 -1.501273 3 H s 25 -1.501273 4 H s
10 1.035854 1 C s
Vector 11 Occ=0.000000D+00 E= 2.373445D-01 Symmetry=e'
MO Center= 1.8D-01, 2.9D-01, 1.4D-31, r^2= 3.2D+00
MO Center= -2.9D-01, -1.9D-01, 4.6D-31, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.118446 2 H s 7 -1.299028 1 C px
25 -1.278164 4 H s 8 -1.022036 1 C py
23 -0.840281 3 H s 11 -0.253894 1 C px
3 -0.239356 1 C px 12 -0.199756 1 C py
4 -0.188318 1 C py
25 1.946359 4 H s 23 -1.729856 3 H s
7 1.281339 1 C px 8 -1.044127 1 C py
11 0.250437 1 C px 3 0.236097 1 C px
21 -0.216504 2 H s 12 -0.204074 1 C py
4 -0.192389 1 C py
Vector 12 Occ=0.000000D+00 E= 2.373445D-01 Symmetry=e'
MO Center= -1.8D-01, -2.9D-01, 1.8D-32, r^2= 3.2D+00
MO Center= 2.9D-01, 1.9D-01, 1.2D-29, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.961034 3 H s 25 -1.708222 4 H s
8 1.299028 1 C py 7 -1.022036 1 C px
12 0.253894 1 C py 21 -0.252812 2 H s
4 0.239356 1 C py 11 -0.199756 1 C px
3 -0.188318 1 C px
21 2.122464 2 H s 8 -1.281339 1 C py
23 -1.248730 3 H s 7 -1.044127 1 C px
25 -0.873734 4 H s 12 -0.250437 1 C py
4 -0.236097 1 C py 11 -0.204074 1 C px
3 -0.192389 1 C px
Vector 13 Occ=0.000000D+00 E= 6.819994D-01 Symmetry=e'
MO Center= -4.2D-02, -1.4D-01, -8.3D-19, r^2= 2.8D+00
MO Center= -9.5D-02, 1.1D-01, 9.6D-19, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.477135 1 C px 8 0.881747 1 C py
3 -0.799197 1 C px 4 -0.477065 1 C py
11 -0.445879 1 C px 20 -0.342749 2 H s
12 -0.266159 1 C py 24 0.246295 4 H s
21 -0.169441 2 H s 15 -0.152084 1 C dxy
8 1.719187 1 C py 4 -0.930158 1 C py
12 -0.518943 1 C py 22 0.344512 3 H s
20 -0.240842 2 H s 23 0.170313 3 H s
Vector 14 Occ=0.000000D+00 E= 6.819994D-01 Symmetry=e'
MO Center= 4.2D-02, 1.4D-01, -2.0D-32, r^2= 2.8D+00
MO Center= 9.5D-02, -1.1D-01, 3.1D-33, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.477135 1 C py 7 0.881747 1 C px
4 0.799197 1 C py 3 -0.477065 1 C px
12 0.445879 1 C py 22 -0.340084 3 H s
11 -0.266159 1 C px 24 0.253574 4 H s
23 -0.168124 3 H s
7 1.719187 1 C px 3 -0.930158 1 C px
11 -0.518943 1 C px 24 0.337954 4 H s
20 -0.258758 2 H s 25 0.167071 4 H s
Vector 15 Occ=0.000000D+00 E= 7.825298D-01 Symmetry=a2"
MO Center= -2.9D-31, -1.1D-30, -9.1D-22, r^2= 2.2D+00
MO Center= -2.3D-31, 2.7D-31, -5.1D-21, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.311392 1 C pz 5 -1.153357 1 C pz
@ -684,17 +698,17 @@ task dft
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 0.999 0.999 0.837 0.998 0.806 0.806 0.836 0.997
overlap 1.000 0.999 0.759 0.759 0.837 0.998 0.988 0.988 0.836 0.997
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 18 17 19 20
overlap 0.785 0.785 0.952 0.952 0.993 0.991 0.927 0.927 0.989 0.800
beta 11 12 13 14 15 16 18 17 19 21
overlap 0.883 0.883 0.999 0.999 0.993 0.991 0.965 0.965 0.989 0.854
alpha 21 22 23 24 25
beta 21 22 23 24 25
overlap 0.800 0.997 0.996 0.996 1.000
beta 20 22 24 23 25
overlap 0.854 0.997 0.996 0.996 1.000
--------------------------
Expectation value of S2:
@ -731,7 +745,7 @@ task dft
2 0 0 2 -6.990263 -4.897460 -2.092803 0.000000
Task times cpu: 4.8s wall: 9.8s
Task times cpu: 1.7s wall: 2.6s
NWChem Input Module
@ -748,11 +762,11 @@ task dft
------------------------------
create destroy get put acc scatter gather read&inc
calls: 340 340 1.91e+04 3690 1.34e+04 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 9.21e+06 2.27e+06 5.57e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 325000 bytes
calls: 340 340 6362 1350 3680 0 0 0
number of processes/call 1.36e+00 1.21e+00 1.19e+00 0.00e+00 0.00e+00
bytes total: 4.78e+06 1.12e+06 2.60e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.95e+06 2.79e+05 1.12e+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
@ -762,11 +776,11 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 23 52
maximum number of blocks 23 51
current total bytes 0 0
maximum total bytes 4241856 22511456
maximum total K-bytes 4242 22512
maximum total M-bytes 5 23
maximum total bytes 1194184 22511456
maximum total K-bytes 1195 22512
maximum total M-bytes 2 23
CITATION
@ -786,11 +800,11 @@ MA usage statistics:
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
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,
@ -798,4 +812,4 @@ MA usage statistics:
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: 4.8s wall: 10.5s
Total times cpu: 1.8s wall: 3.8s