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NWChem/QA/tests/tpssh/tpssh.out
Kurt Glaesmann 9bc1c0ed05 Update output to match 6.0 release 
Change generic named files of input.nw to job specific names
2010-11-01 19:46:37 +00:00

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Processor list
cu04n[122-123]
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
All connections between all procs tested: SUCCESS
argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tpssh/tpssh.nw
============================== echo of input deck ==============================
echo
title "Test TPSSH"
start tpssh
geometry
H -1.62522691 0.82336660 -0.41716581
N -1.18023841 -0.07061179 -0.42251903
C 0.19940157 0.03911263 -0.37821942
H 0.77252807 -0.11338046 -1.30706692
F 0.87977314 -0.05004215 0.77235361
end
basis cartesian
C library 6-31g*
N library 6-31g*
F library 6-31g*
H library 6-31g
end
dft
xc xctpssh
grid xfine
vectors atomic
end
task dft
dft
mult 1
odft
xc xctpssh
grid xfine
vectors atomic
end
task dft
dft
mult 3
odft
xc xctpssh
grid xfine
vectors atomic
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = cu4n122
program = /scratch/nwchem
date = Fri Oct 29 11:42:30 2010
compiled = Thu_Oct_28_07:10:53_2010
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
nwchem branch = 6.0
input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tpssh/tpssh.nw
prefix = tpssh.
data base = ./tpssh.db
status = startup
nproc = 8
time left = 1764s
Memory information
------------------
heap = 104857601 doubles = 800.0 Mbytes
stack = 104857601 doubles = 800.0 Mbytes
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
total = 419430402 doubles = 3200.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Test TPSSH
----------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C1 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 H 1.0000 0.45702107 -1.63174773 0.78857687
2 N 7.0000 0.23616506 -1.22924561 -0.09824637
3 C 6.0000 -0.42748187 -0.02114609 0.03395304
4 H 1.0000 -1.51697132 0.00488043 -0.12981864
5 F 9.0000 0.21907623 1.15094035 -0.01941687
Atomic Mass
-----------
H 1.007825
N 14.003070
C 12.000000
F 18.998400
Effective nuclear repulsion energy (a.u.) 65.4147877949
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.99862
2 Stretch 2 3 1.38470
3 Stretch 3 4 1.10204
4 Stretch 3 5 1.33965
5 Bend 1 2 3 111.89243
6 Bend 2 3 4 118.70039
7 Bend 2 3 5 121.88504
8 Bend 4 3 5 116.77914
9 Torsion 1 2 3 4 -102.85465
10 Torsion 1 2 3 5 96.14431
XYZ format geometry
-------------------
5
geometry
H 0.45702107 -1.63174773 0.78857687
N 0.23616506 -1.22924561 -0.09824637
C -0.42748187 -0.02114609 0.03395304
H -1.51697132 0.00488043 -0.12981864
F 0.21907623 1.15094035 -0.01941687
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 H | 1.88712 | 0.99862
3 C | 2 N | 2.61671 | 1.38471
4 H | 3 C | 2.08255 | 1.10204
5 F | 3 C | 2.53158 | 1.33965
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 N | 3 C | 111.89
2 N | 3 C | 4 H | 118.70
2 N | 3 C | 5 F | 121.89
4 H | 3 C | 5 F | 116.78
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
library name resolved from: environment
library file name is: <
/mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
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 D 8.00000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.17351100E+03 0.001835
1 S 6.27457900E+02 0.013995
1 S 1.42902100E+02 0.068587
1 S 4.02343300E+01 0.232241
1 S 1.28202100E+01 0.469070
1 S 4.39043700E+00 0.360455
2 S 1.16263580E+01 -0.114961
2 S 2.71628000E+00 -0.169118
2 S 7.72218000E-01 1.145852
3 P 1.16263580E+01 0.067580
3 P 2.71628000E+00 0.323907
3 P 7.72218000E-01 0.740895
4 S 2.12031300E-01 1.000000
5 P 2.12031300E-01 1.000000
6 D 8.00000000E-01 1.000000
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.00171309E+03 0.001820
1 S 1.05136609E+03 0.013916
1 S 2.39285690E+02 0.068405
1 S 6.73974453E+01 0.233186
1 S 2.15199573E+01 0.471267
1 S 7.40310130E+00 0.356619
2 S 2.08479528E+01 -0.108507
2 S 4.80830834E+00 -0.146452
2 S 1.34406986E+00 1.128689
3 P 2.08479528E+01 0.071629
3 P 4.80830834E+00 0.345912
3 P 1.34406986E+00 0.722470
4 S 3.58151393E-01 1.000000
5 P 3.58151393E-01 1.000000
6 D 8.00000000E-01 1.000000
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31g* 6 15 3s2p1d
N 6-31g* 6 15 3s2p1d
F 6-31g* 6 15 3s2p1d
H 6-31g 2 2 2s
NWChem DFT Module
-----------------
Test TPSSH
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 49
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
TPSS hybrid Method XC Functional
Hartree-Fock (Exact) Exchange 0.100
TPSS metaGGA Exchange Functional 0.900
TPSS03 metaGGA Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
H 0.35 100 8.0 1202
N 0.65 100 7.0 1454
C 0.70 100 7.0 1454
F 0.50 100 8.0 1454
Grid pruning is: on
Number of quadrature shells: 500
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 30 iters 30 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: -192.32278949
Non-variational initial energy
------------------------------
Total energy = -193.147498
1-e energy = -394.179153
2-e energy = 135.616868
HOMO = -0.281088
LUMO = -0.025805
Time after variat. SCF: 0.7
Time prior to 1st pass: 0.7
Integral file = ./tpssh.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 169376
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.098D+04 #integrals = 7.749D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./tpssh.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 34 Max. recs in file = 903273
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 104.18 104175259
Stack Space remaining (MW): 104.86 104857208
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -193.6416911267 -2.59D+02 4.82D-02 1.14D+00 1.7
d= 0,ls=0.0,diis 2 -192.6188102573 1.02D+00 4.13D-02 9.23D+00 2.7
d= 0,ls=0.0,diis 3 -193.7563030920 -1.14D+00 8.97D-03 3.80D-01 3.6
d= 0,ls=0.0,diis 4 -193.7902805473 -3.40D-02 1.75D-03 4.88D-02 4.6
d= 0,ls=0.0,diis 5 -193.7943179412 -4.04D-03 4.28D-04 1.03D-03 5.6
d= 0,ls=0.0,diis 6 -193.7944426267 -1.25D-04 1.18D-04 4.38D-05 6.5
d= 0,ls=0.0,diis 7 -193.7944477622 -5.14D-06 2.03D-05 1.59D-06 7.5
d= 0,ls=0.0,diis 8 -193.7944479560 -1.94D-07 3.48D-06 4.45D-08 8.4
Total DFT energy = -193.794447956021
One electron energy = -395.388348781055
Coulomb energy = 159.594206401577
Exchange-Corr. energy = -23.415093371456
Nuclear repulsion energy = 65.414787794912
Numeric. integr. density = 24.000000006191
Total iterative time = 7.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.423942D+01
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.993725 2 N s
Vector 3 Occ=2.000000D+00 E=-1.029373D+01
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.994378 3 C s
Vector 4 Occ=2.000000D+00 E=-1.230325D+00
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.507268 5 F s 40 0.434873 5 F s
35 -0.219738 5 F s
Vector 5 Occ=2.000000D+00 E=-8.354231D-01
MO Center= 3.0D-02, -8.3D-01, 6.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.366074 2 N s 8 0.361254 2 N s
19 0.243822 3 C s 3 -0.175162 2 N s
Vector 6 Occ=2.000000D+00 E=-6.376950D-01
MO Center= -2.2D-01, 1.7D-01, 3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.302573 3 C s 23 0.250512 3 C s
38 -0.245190 5 F py 40 -0.239898 5 F s
8 -0.210266 2 N s 37 -0.209952 5 F px
4 -0.176127 2 N s 33 0.166457 4 H s
Vector 7 Occ=2.000000D+00 E=-5.272002D-01
MO Center= -3.2D-01, 5.4D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.449760 5 F py 20 0.342870 3 C px
42 -0.268917 5 F py 33 -0.196657 4 H s
21 0.169939 3 C py 40 -0.156402 5 F s
Vector 8 Occ=2.000000D+00 E=-4.911085D-01
MO Center= 1.4D-01, -2.2D-01, 7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.320946 5 F px 6 0.255987 2 N py
21 -0.227303 3 C py 39 -0.209364 5 F pz
41 0.199451 5 F px 1 -0.197831 1 H s
7 -0.188679 2 N pz 20 0.152487 3 C px
Vector 9 Occ=2.000000D+00 E=-4.590331D-01
MO Center= 1.3D-01, 7.4D-01, 4.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.543455 5 F pz 43 0.363007 5 F pz
22 0.195181 3 C pz 37 0.193433 5 F px
Vector 10 Occ=2.000000D+00 E=-3.836386D-01
MO Center= -1.7D-02, 4.0D-01, -3.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.473607 5 F px 41 -0.325399 5 F px
38 0.239272 5 F py 20 0.200649 3 C px
8 0.192100 2 N s 6 0.182707 2 N py
34 -0.167017 4 H s 33 -0.163450 4 H s
7 -0.163094 2 N pz 42 0.163063 5 F py
Vector 11 Occ=2.000000D+00 E=-3.010064D-01
MO Center= 1.1D-01, -7.6D-01, -1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.366130 2 N pz 8 0.312151 2 N s
11 -0.249494 2 N pz 22 -0.246774 3 C pz
39 0.233237 5 F pz 6 -0.205608 2 N py
43 0.180765 5 F pz 4 0.160542 2 N s
26 -0.153190 3 C pz 10 -0.150897 2 N py
Vector 12 Occ=2.000000D+00 E=-2.003659D-01
MO Center= 1.5D-01, -1.0D+00, -7.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.520349 2 N px 9 0.409287 2 N px
6 0.260188 2 N py 10 0.228947 2 N py
40 -0.167764 5 F s 38 0.159623 5 F py
34 0.152529 4 H s
Vector 13 Occ=0.000000D+00 E=-9.761966D-02
MO Center= -1.8D-01, -3.2D-01, 4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.558852 3 C pz 26 -0.471308 3 C pz
8 -0.296269 2 N s 7 0.263587 2 N pz
39 0.246257 5 F pz 11 0.240656 2 N pz
43 0.217709 5 F pz 2 0.213833 1 H s
23 -0.163362 3 C s
Vector 14 Occ=0.000000D+00 E= 9.349807D-02
MO Center= -8.8D-01, -2.2D-01, 6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.619955 3 C s 34 -1.392650 4 H s
8 -0.752992 2 N s 2 0.740790 1 H s
40 -0.426490 5 F s 24 -0.304660 3 C px
11 -0.301073 2 N pz 42 0.239001 5 F py
19 0.229192 3 C s 38 0.197165 5 F py
Vector 15 Occ=0.000000D+00 E= 1.347927D-01
MO Center= -1.0D-01, -1.2D+00, 6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.543768 1 H s 8 1.221173 2 N s
34 -1.074616 4 H s 11 0.683034 2 N pz
24 -0.596874 3 C px 23 0.499909 3 C s
7 0.260439 2 N pz 20 -0.227931 3 C px
26 -0.224557 3 C pz 9 0.191028 2 N px
Vector 16 Occ=0.000000D+00 E= 1.768794D-01
MO Center= -4.7D-01, 7.8D-02, 2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.031582 3 C py 34 -0.970588 4 H s
40 0.888747 5 F s 24 -0.757838 3 C px
8 -0.660145 2 N s 9 0.421367 2 N px
20 -0.419366 3 C px 2 0.396040 1 H s
42 -0.393737 5 F py 21 -0.351105 3 C py
Vector 17 Occ=0.000000D+00 E= 2.906908D-01
MO Center= -2.5D-01, -4.5D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.605349 3 C py 8 1.569036 2 N s
23 -1.547453 3 C s 10 1.283664 2 N py
24 -1.001866 3 C px 2 0.692601 1 H s
9 -0.657538 2 N px 34 -0.459501 4 H s
6 0.349146 2 N py 20 -0.308091 3 C px
Vector 18 Occ=0.000000D+00 E= 5.066175D-01
MO Center= -4.1D-01, 2.3D-01, -1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.309508 3 C py 21 0.910099 3 C py
23 -0.769219 3 C s 40 0.739256 5 F s
24 -0.385096 3 C px 19 0.359939 3 C s
38 0.270045 5 F py 8 -0.253406 2 N s
10 0.234575 2 N py 45 0.175103 5 F dxy
Vector 19 Occ=0.000000D+00 E= 5.188191D-01
MO Center= -4.9D-01, -2.9D-02, 5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.217960 3 C pz 22 0.970754 3 C pz
24 0.355405 3 C px 8 -0.251735 2 N s
20 -0.196045 3 C px 25 -0.168315 3 C py
21 0.155217 3 C py
Vector 20 Occ=0.000000D+00 E= 5.735543D-01
MO Center= 1.9D-01, -2.2D-01, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.526655 3 C px 23 1.331287 3 C s
19 -0.858595 3 C s 25 -0.727150 3 C py
8 -0.710278 2 N s 20 -0.651581 3 C px
34 0.587954 4 H s 21 0.348289 3 C py
2 -0.313503 1 H s 26 0.274890 3 C pz
Vector 21 Occ=0.000000D+00 E= 6.671081D-01
MO Center= -5.8D-01, -3.8D-01, -7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.108875 3 C px 23 1.085688 3 C s
33 -0.687739 4 H s 19 -0.581695 3 C s
5 0.510821 2 N px 34 -0.441822 4 H s
9 -0.313522 2 N px 20 0.242524 3 C px
8 0.230340 2 N s 11 -0.183318 2 N pz
Vector 22 Occ=0.000000D+00 E= 7.182775D-01
MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.178792 2 N py 23 0.788463 3 C s
6 0.620021 2 N py 7 0.580024 2 N pz
9 0.528451 2 N px 11 -0.437778 2 N pz
1 -0.397145 1 H s 25 -0.345988 3 C py
5 -0.238749 2 N px 8 -0.229639 2 N s
center of mass
--------------
x = 0.05108870 y = 0.11090912 z = -0.02706111
moments of inertia (a.u.)
------------------
177.277805604554 0.000000000000 0.000000000000
0.000000000000 25.609104683858 0.000000000000
0.000000000000 0.000000000000 197.243046469324
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.585472 -0.292736 -0.292736 0.000000
1 0 1 0 0.280736 0.140368 0.140368 0.000000
1 0 0 1 0.536946 0.268473 0.268473 0.000000
2 2 0 0 -11.764635 -13.790229 -13.790229 15.815822
2 1 1 0 -0.483445 0.582747 0.582747 -1.648939
2 1 0 1 0.586228 -0.188160 -0.188160 0.962548
2 0 2 0 -13.752636 -51.808510 -51.808510 89.864384
2 0 1 1 -1.794719 0.258677 0.258677 -2.312073
2 0 0 2 -11.584222 -7.071593 -7.071593 2.558963
Parallel integral file used 23 records with 0 large values
Task times cpu: 7.9s wall: 8.3s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
Test TPSSH
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 49
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
TPSS hybrid Method XC Functional
Hartree-Fock (Exact) Exchange 0.100
TPSS metaGGA Exchange Functional 0.900
TPSS03 metaGGA Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
H 0.35 100 8.0 1202
N 0.65 100 7.0 1454
C 0.70 100 7.0 1454
F 0.50 100 8.0 1454
Grid pruning is: on
Number of quadrature shells: 500
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 30 iters 30 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: -192.32278949
Non-variational initial energy
------------------------------
Total energy = -193.147498
1-e energy = -394.179153
2-e energy = 135.616868
HOMO = -0.281088
LUMO = -0.025805
Time after variat. SCF: 8.5
Time prior to 1st pass: 8.5
Integral file = ./tpssh.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 169373
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.095D+04 #integrals = 7.618D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./tpssh.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 34 Max. recs in file = 903252
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 104.18 104175235
Stack Space remaining (MW): 104.86 104857036
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -193.6416907700 -2.59D+02 2.41D-02 2.85D-01 10.4
2.41D-02 2.85D-01
d= 0,ls=0.0,diis 2 -192.6188104339 1.02D+00 2.06D-02 2.31D+00 12.8
2.06D-02 2.31D+00
d= 0,ls=0.0,diis 3 -193.7563031022 -1.14D+00 4.48D-03 9.50D-02 15.3
4.48D-03 9.50D-02
d= 0,ls=0.0,diis 4 -193.7902805415 -3.40D-02 8.74D-04 1.22D-02 17.8
8.74D-04 1.22D-02
d= 0,ls=0.0,diis 5 -193.7943179363 -4.04D-03 2.14D-04 2.58D-04 20.3
2.14D-04 2.58D-04
d= 0,ls=0.0,diis 6 -193.7944426220 -1.25D-04 5.92D-05 1.09D-05 22.7
5.92D-05 1.09D-05
d= 0,ls=0.0,diis 7 -193.7944477575 -5.14D-06 1.01D-05 3.97D-07 25.2
1.01D-05 3.97D-07
d= 0,ls=0.0,diis 8 -193.7944479514 -1.94D-07 1.74D-06 1.11D-08 27.6
1.74D-06 1.11D-08
Total DFT energy = -193.794447951350
One electron energy = -395.388348759642
Coulomb energy = 159.594206381042
Exchange-Corr. energy = -23.415093367662
Nuclear repulsion energy = 65.414787794912
Numeric. integr. density = 24.000000005966
Total iterative time = 19.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.423942D+01
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.993725 2 N s
Vector 3 Occ=1.000000D+00 E=-1.029373D+01
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.994378 3 C s
Vector 4 Occ=1.000000D+00 E=-1.230325D+00
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.507268 5 F s 40 0.434873 5 F s
35 -0.219738 5 F s
Vector 5 Occ=1.000000D+00 E=-8.354232D-01
MO Center= 3.0D-02, -8.3D-01, 6.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.366074 2 N s 8 0.361254 2 N s
19 0.243822 3 C s 3 -0.175162 2 N s
Vector 6 Occ=1.000000D+00 E=-6.376950D-01
MO Center= -2.2D-01, 1.7D-01, 3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.302573 3 C s 23 0.250512 3 C s
38 -0.245190 5 F py 40 -0.239898 5 F s
8 -0.210266 2 N s 37 -0.209952 5 F px
4 -0.176127 2 N s 33 0.166457 4 H s
Vector 7 Occ=1.000000D+00 E=-5.272002D-01
MO Center= -3.2D-01, 5.4D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.449760 5 F py 20 0.342870 3 C px
42 -0.268917 5 F py 33 -0.196657 4 H s
21 0.169939 3 C py 40 -0.156402 5 F s
Vector 8 Occ=1.000000D+00 E=-4.911085D-01
MO Center= 1.4D-01, -2.2D-01, 7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.320946 5 F px 6 0.255987 2 N py
21 -0.227303 3 C py 39 -0.209364 5 F pz
41 0.199451 5 F px 1 -0.197831 1 H s
7 -0.188679 2 N pz 20 0.152487 3 C px
Vector 9 Occ=1.000000D+00 E=-4.590331D-01
MO Center= 1.3D-01, 7.4D-01, 4.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.543455 5 F pz 43 0.363008 5 F pz
22 0.195181 3 C pz 37 0.193433 5 F px
Vector 10 Occ=1.000000D+00 E=-3.836386D-01
MO Center= -1.7D-02, 4.0D-01, -3.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.473607 5 F px 41 -0.325399 5 F px
38 0.239272 5 F py 20 0.200649 3 C px
8 0.192100 2 N s 6 0.182707 2 N py
34 -0.167017 4 H s 33 -0.163450 4 H s
7 -0.163093 2 N pz 42 0.163063 5 F py
Vector 11 Occ=1.000000D+00 E=-3.010064D-01
MO Center= 1.1D-01, -7.6D-01, -1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.366130 2 N pz 8 0.312151 2 N s
11 -0.249494 2 N pz 22 -0.246774 3 C pz
39 0.233237 5 F pz 6 -0.205608 2 N py
43 0.180765 5 F pz 4 0.160542 2 N s
26 -0.153190 3 C pz 10 -0.150897 2 N py
Vector 12 Occ=1.000000D+00 E=-2.003659D-01
MO Center= 1.5D-01, -1.0D+00, -7.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.520349 2 N px 9 0.409287 2 N px
6 0.260188 2 N py 10 0.228947 2 N py
40 -0.167764 5 F s 38 0.159623 5 F py
34 0.152529 4 H s
Vector 13 Occ=0.000000D+00 E=-9.761965D-02
MO Center= -1.8D-01, -3.2D-01, 4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.558852 3 C pz 26 -0.471308 3 C pz
8 -0.296269 2 N s 7 0.263587 2 N pz
39 0.246257 5 F pz 11 0.240656 2 N pz
43 0.217709 5 F pz 2 0.213833 1 H s
23 -0.163361 3 C s
Vector 14 Occ=0.000000D+00 E= 9.349807D-02
MO Center= -8.8D-01, -2.2D-01, 6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.619955 3 C s 34 -1.392650 4 H s
8 -0.752992 2 N s 2 0.740790 1 H s
40 -0.426490 5 F s 24 -0.304660 3 C px
11 -0.301073 2 N pz 42 0.239001 5 F py
19 0.229192 3 C s 38 0.197165 5 F py
Vector 15 Occ=0.000000D+00 E= 1.347927D-01
MO Center= -1.0D-01, -1.2D+00, 6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.543768 1 H s 8 1.221173 2 N s
34 -1.074616 4 H s 11 0.683034 2 N pz
24 -0.596874 3 C px 23 0.499909 3 C s
7 0.260439 2 N pz 20 -0.227931 3 C px
26 -0.224557 3 C pz 9 0.191028 2 N px
Vector 16 Occ=0.000000D+00 E= 1.768794D-01
MO Center= -4.7D-01, 7.8D-02, 2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.031582 3 C py 34 -0.970589 4 H s
40 0.888747 5 F s 24 -0.757838 3 C px
8 -0.660145 2 N s 9 0.421367 2 N px
20 -0.419366 3 C px 2 0.396040 1 H s
42 -0.393737 5 F py 21 -0.351105 3 C py
Vector 17 Occ=0.000000D+00 E= 2.906908D-01
MO Center= -2.5D-01, -4.5D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.605348 3 C py 8 1.569036 2 N s
23 -1.547453 3 C s 10 1.283664 2 N py
24 -1.001866 3 C px 2 0.692601 1 H s
9 -0.657538 2 N px 34 -0.459501 4 H s
6 0.349146 2 N py 20 -0.308091 3 C px
Vector 18 Occ=0.000000D+00 E= 5.066175D-01
MO Center= -4.1D-01, 2.3D-01, -1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.309508 3 C py 21 0.910099 3 C py
23 -0.769219 3 C s 40 0.739256 5 F s
24 -0.385096 3 C px 19 0.359940 3 C s
38 0.270045 5 F py 8 -0.253406 2 N s
10 0.234575 2 N py 45 0.175103 5 F dxy
Vector 19 Occ=0.000000D+00 E= 5.188191D-01
MO Center= -4.9D-01, -2.9D-02, 5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.217959 3 C pz 22 0.970754 3 C pz
24 0.355405 3 C px 8 -0.251735 2 N s
20 -0.196045 3 C px 25 -0.168315 3 C py
21 0.155217 3 C py
Vector 20 Occ=0.000000D+00 E= 5.735543D-01
MO Center= 1.9D-01, -2.2D-01, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.526655 3 C px 23 1.331287 3 C s
19 -0.858595 3 C s 25 -0.727150 3 C py
8 -0.710278 2 N s 20 -0.651581 3 C px
34 0.587954 4 H s 21 0.348289 3 C py
2 -0.313503 1 H s 26 0.274890 3 C pz
Vector 21 Occ=0.000000D+00 E= 6.671081D-01
MO Center= -5.8D-01, -3.8D-01, -7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.108875 3 C px 23 -1.085688 3 C s
33 0.687739 4 H s 19 0.581695 3 C s
5 -0.510821 2 N px 34 0.441822 4 H s
9 0.313522 2 N px 20 -0.242524 3 C px
8 -0.230340 2 N s 11 0.183318 2 N pz
Vector 22 Occ=0.000000D+00 E= 7.182775D-01
MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.178792 2 N py 23 -0.788463 3 C s
6 -0.620021 2 N py 7 -0.580024 2 N pz
9 -0.528451 2 N px 11 0.437778 2 N pz
1 0.397145 1 H s 25 0.345988 3 C py
5 0.238749 2 N px 8 0.229639 2 N s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.423942D+01
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.993725 2 N s
Vector 3 Occ=1.000000D+00 E=-1.029373D+01
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.994378 3 C s
Vector 4 Occ=1.000000D+00 E=-1.230325D+00
MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.507268 5 F s 40 -0.434873 5 F s
35 0.219738 5 F s
Vector 5 Occ=1.000000D+00 E=-8.354232D-01
MO Center= 3.0D-02, -8.3D-01, 6.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.366074 2 N s 8 -0.361254 2 N s
19 -0.243822 3 C s 3 0.175162 2 N s
Vector 6 Occ=1.000000D+00 E=-6.376950D-01
MO Center= -2.2D-01, 1.7D-01, 3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.302573 3 C s 23 0.250512 3 C s
38 -0.245190 5 F py 40 -0.239898 5 F s
8 -0.210266 2 N s 37 -0.209952 5 F px
4 -0.176127 2 N s 33 0.166457 4 H s
Vector 7 Occ=1.000000D+00 E=-5.272002D-01
MO Center= -3.2D-01, 5.4D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.449760 5 F py 20 -0.342870 3 C px
42 0.268917 5 F py 33 0.196657 4 H s
21 -0.169939 3 C py 40 0.156402 5 F s
Vector 8 Occ=1.000000D+00 E=-4.911085D-01
MO Center= 1.4D-01, -2.2D-01, 7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.320946 5 F px 6 -0.255987 2 N py
21 0.227303 3 C py 39 0.209364 5 F pz
41 -0.199451 5 F px 1 0.197831 1 H s
7 0.188679 2 N pz 20 -0.152487 3 C px
Vector 9 Occ=1.000000D+00 E=-4.590331D-01
MO Center= 1.3D-01, 7.4D-01, 4.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.543455 5 F pz 43 -0.363008 5 F pz
22 -0.195181 3 C pz 37 -0.193433 5 F px
Vector 10 Occ=1.000000D+00 E=-3.836386D-01
MO Center= -1.7D-02, 4.0D-01, -3.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.473607 5 F px 41 0.325399 5 F px
38 -0.239272 5 F py 20 -0.200649 3 C px
8 -0.192100 2 N s 6 -0.182707 2 N py
34 0.167017 4 H s 33 0.163450 4 H s
7 0.163093 2 N pz 42 -0.163063 5 F py
Vector 11 Occ=1.000000D+00 E=-3.010064D-01
MO Center= 1.1D-01, -7.6D-01, -1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.366130 2 N pz 8 0.312151 2 N s
11 -0.249494 2 N pz 22 -0.246774 3 C pz
39 0.233237 5 F pz 6 -0.205608 2 N py
43 0.180765 5 F pz 4 0.160542 2 N s
26 -0.153190 3 C pz 10 -0.150897 2 N py
Vector 12 Occ=1.000000D+00 E=-2.003659D-01
MO Center= 1.5D-01, -1.0D+00, -7.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.520349 2 N px 9 -0.409287 2 N px
6 -0.260188 2 N py 10 -0.228947 2 N py
40 0.167764 5 F s 38 -0.159623 5 F py
34 -0.152529 4 H s
Vector 13 Occ=0.000000D+00 E=-9.761965D-02
MO Center= -1.8D-01, -3.2D-01, 4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.558852 3 C pz 26 0.471308 3 C pz
8 0.296269 2 N s 7 -0.263587 2 N pz
39 -0.246257 5 F pz 11 -0.240656 2 N pz
43 -0.217709 5 F pz 2 -0.213833 1 H s
23 0.163361 3 C s
Vector 14 Occ=0.000000D+00 E= 9.349807D-02
MO Center= -8.8D-01, -2.2D-01, 6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.619955 3 C s 34 1.392650 4 H s
8 0.752992 2 N s 2 -0.740790 1 H s
40 0.426490 5 F s 24 0.304660 3 C px
11 0.301073 2 N pz 42 -0.239001 5 F py
19 -0.229192 3 C s 38 -0.197165 5 F py
Vector 15 Occ=0.000000D+00 E= 1.347927D-01
MO Center= -1.0D-01, -1.2D+00, 6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.543768 1 H s 8 1.221173 2 N s
34 -1.074616 4 H s 11 0.683034 2 N pz
24 -0.596874 3 C px 23 0.499909 3 C s
7 0.260439 2 N pz 20 -0.227931 3 C px
26 -0.224557 3 C pz 9 0.191028 2 N px
Vector 16 Occ=0.000000D+00 E= 1.768794D-01
MO Center= -4.7D-01, 7.8D-02, 2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.031582 3 C py 34 -0.970589 4 H s
40 0.888747 5 F s 24 -0.757838 3 C px
8 -0.660145 2 N s 9 0.421367 2 N px
20 -0.419366 3 C px 2 0.396040 1 H s
42 -0.393737 5 F py 21 -0.351105 3 C py
Vector 17 Occ=0.000000D+00 E= 2.906908D-01
MO Center= -2.5D-01, -4.5D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.605348 3 C py 8 1.569036 2 N s
23 -1.547453 3 C s 10 1.283664 2 N py
24 -1.001866 3 C px 2 0.692601 1 H s
9 -0.657538 2 N px 34 -0.459501 4 H s
6 0.349146 2 N py 20 -0.308091 3 C px
Vector 18 Occ=0.000000D+00 E= 5.066175D-01
MO Center= -4.1D-01, 2.3D-01, -1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.309508 3 C py 21 -0.910099 3 C py
23 0.769219 3 C s 40 -0.739256 5 F s
24 0.385096 3 C px 19 -0.359940 3 C s
38 -0.270045 5 F py 8 0.253406 2 N s
10 -0.234575 2 N py 45 -0.175103 5 F dxy
Vector 19 Occ=0.000000D+00 E= 5.188191D-01
MO Center= -4.9D-01, -2.9D-02, 5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.217959 3 C pz 22 0.970754 3 C pz
24 0.355405 3 C px 8 -0.251735 2 N s
20 -0.196045 3 C px 25 -0.168315 3 C py
21 0.155217 3 C py
Vector 20 Occ=0.000000D+00 E= 5.735543D-01
MO Center= 1.9D-01, -2.2D-01, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.526655 3 C px 23 -1.331287 3 C s
19 0.858595 3 C s 25 0.727150 3 C py
8 0.710278 2 N s 20 0.651581 3 C px
34 -0.587954 4 H s 21 -0.348289 3 C py
2 0.313503 1 H s 26 -0.274890 3 C pz
Vector 21 Occ=0.000000D+00 E= 6.671081D-01
MO Center= -5.8D-01, -3.8D-01, -7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.108875 3 C px 23 1.085688 3 C s
33 -0.687739 4 H s 19 -0.581695 3 C s
5 0.510821 2 N px 34 -0.441822 4 H s
9 -0.313522 2 N px 20 0.242524 3 C px
8 0.230340 2 N s 11 -0.183318 2 N pz
Vector 22 Occ=0.000000D+00 E= 7.182775D-01
MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.178792 2 N py 23 -0.788463 3 C s
6 -0.620021 2 N py 7 -0.580024 2 N pz
9 -0.528451 2 N px 11 0.437778 2 N pz
1 0.397145 1 H s 25 0.345988 3 C py
5 0.238749 2 N px 8 0.229639 2 N s
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 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 41 42 43 44 45 46 47 48 49
beta 41 42 43 44 45 46 47 48 49
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 0.0000 (Exact = 0.0000)
center of mass
--------------
x = 0.05108870 y = 0.11090912 z = -0.02706111
moments of inertia (a.u.)
------------------
177.277805604554 0.000000000000 0.000000000000
0.000000000000 25.609104683858 0.000000000000
0.000000000000 0.000000000000 197.243046469324
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.585472 -0.292736 -0.292736 0.000000
1 0 1 0 0.280736 0.140368 0.140368 0.000000
1 0 0 1 0.536946 0.268473 0.268473 0.000000
2 2 0 0 -11.764635 -13.790229 -13.790229 15.815822
2 1 1 0 -0.483445 0.582747 0.582747 -1.648939
2 1 0 1 0.586228 -0.188160 -0.188160 0.962548
2 0 2 0 -13.752636 -51.808510 -51.808510 89.864384
2 0 1 1 -1.794719 0.258677 0.258677 -2.312073
2 0 0 2 -11.584222 -7.071593 -7.071593 2.558963
Parallel integral file used 22 records with 0 large values
Task times cpu: 19.2s wall: 20.5s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
Test TPSSH
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 24
Alpha electrons : 13
Beta electrons : 11
Charge : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 49
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
TPSS hybrid Method XC Functional
Hartree-Fock (Exact) Exchange 0.100
TPSS metaGGA Exchange Functional 0.900
TPSS03 metaGGA Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
H 0.35 100 8.0 1202
N 0.65 100 7.0 1454
C 0.70 100 7.0 1454
F 0.50 100 8.0 1454
Grid pruning is: on
Number of quadrature shells: 500
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 30 iters 30 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: -192.32278949
Non-variational initial energy
------------------------------
Total energy = -193.147498
1-e energy = -394.179153
2-e energy = 135.616868
HOMO = -0.281088
LUMO = -0.025805
Time after variat. SCF: 27.7
Time prior to 1st pass: 27.7
Integral file = ./tpssh.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 169373
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.095D+04 #integrals = 7.618D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./tpssh.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 34 Max. recs in file = 903252
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 104.18 104175235
Stack Space remaining (MW): 104.86 104857036
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -193.6853759057 -2.59D+02 1.09D-02 1.27D-01 30.1
8.93D-03 1.01D-01
d= 0,ls=0.0,diis 2 -193.6747490489 1.06D-02 5.18D-03 1.90D-01 32.6
5.27D-03 1.92D-01
d= 0,ls=0.0,diis 3 -193.7433847686 -6.86D-02 1.22D-03 1.12D-02 35.1
1.25D-03 1.10D-02
d= 0,ls=0.0,diis 4 -193.7465096628 -3.12D-03 6.48D-04 1.10D-03 37.6
4.36D-04 8.04D-04
d= 0,ls=0.0,diis 5 -193.7468938528 -3.84D-04 1.78D-04 1.06D-04 40.1
1.78D-04 9.52D-05
d= 0,ls=0.0,diis 6 -193.7469436401 -4.98D-05 5.59D-05 1.52D-05 42.6
8.61D-05 1.74D-05
d= 0,ls=0.0,diis 7 -193.7469540196 -1.04D-05 3.93D-05 2.01D-06 45.1
4.60D-05 1.01D-06
d= 0,ls=0.0,diis 8 -193.7469560885 -2.07D-06 1.60D-05 1.53D-07 47.5
2.42D-05 1.11D-07
d= 0,ls=0.0,diis 9 -193.7469564251 -3.37D-07 4.93D-06 1.59D-08 50.0
1.02D-05 1.71D-08
d= 0,ls=0.0,diis 10 -193.7469564767 -5.16D-08 2.55D-06 3.52D-09 52.5
4.37D-06 2.03D-09
Total DFT energy = -193.746956476687
One electron energy = -395.453363392193
Coulomb energy = 159.794159817845
Exchange-Corr. energy = -23.502540697251
Nuclear repulsion energy = 65.414787794912
Numeric. integr. density = 24.000000005143
Total iterative time = 24.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.463019D+01
MO Center= 2.2D-01, 1.2D+00, -1.9D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.993500 5 F s
Vector 2 Occ=1.000000D+00 E=-1.432156D+01
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.993421 2 N s
Vector 3 Occ=1.000000D+00 E=-1.021308D+01
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.993807 3 C s
Vector 4 Occ=1.000000D+00 E=-1.198105D+00
MO Center= 1.3D-01, 9.8D-01, -1.3D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.506464 5 F s 40 0.434952 5 F s
35 -0.219648 5 F s
Vector 5 Occ=1.000000D+00 E=-9.008434D-01
MO Center= 1.0D-01, -9.6D-01, 8.3D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.415348 2 N s 8 0.412168 2 N s
3 -0.191306 2 N s 19 0.182835 3 C s
Vector 6 Occ=1.000000D+00 E=-6.324536D-01
MO Center= -2.0D-01, -1.0D-01, 4.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.333575 3 C s 23 -0.301623 3 C s
40 0.227792 5 F s 38 0.213138 5 F py
8 0.203942 2 N s 6 -0.163392 2 N py
18 0.154941 3 C s 33 -0.154910 4 H s
1 0.154314 1 H s 37 0.152340 5 F px
Vector 7 Occ=1.000000D+00 E=-5.090080D-01
MO Center= 1.0D-01, 1.6D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.363021 5 F py 21 -0.301803 3 C py
37 0.228848 5 F px 42 0.213024 5 F py
40 0.207907 5 F s 5 -0.200810 2 N px
7 -0.170282 2 N pz 6 0.167088 2 N py
1 -0.150812 1 H s
Vector 8 Occ=1.000000D+00 E=-5.009747D-01
MO Center= -3.1D-01, 2.0D-03, 1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.358044 3 C px 38 -0.262021 5 F py
6 0.250119 2 N py 33 -0.190689 4 H s
37 0.186084 5 F px 42 -0.161827 5 F py
Vector 9 Occ=1.000000D+00 E=-4.432172D-01
MO Center= 9.2D-02, 6.6D-01, 2.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.525707 5 F pz 43 -0.341732 5 F pz
22 -0.258681 3 C pz 26 -0.160733 3 C pz
Vector 10 Occ=1.000000D+00 E=-3.740645D-01
MO Center= 9.9D-02, 3.5D-01, -5.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.456899 5 F px 8 0.322018 2 N s
41 -0.309480 5 F px 7 -0.265390 2 N pz
39 0.218922 5 F pz 38 0.194857 5 F py
43 0.152660 5 F pz
Vector 11 Occ=1.000000D+00 E=-3.372979D-01
MO Center= 1.0D-01, -4.1D-01, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.329683 2 N pz 6 0.300617 2 N py
37 -0.261144 5 F px 39 -0.228145 5 F pz
11 0.218554 2 N pz 10 0.217403 2 N py
38 0.190494 5 F py 41 -0.184033 5 F px
8 -0.180204 2 N s 43 -0.167362 5 F pz
Vector 12 Occ=1.000000D+00 E=-3.133718D-01
MO Center= 9.6D-02, -9.4D-01, -7.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.573563 2 N px 9 0.401385 2 N px
6 0.233185 2 N py 10 0.168806 2 N py
38 0.154246 5 F py 34 0.151515 4 H s
Vector 13 Occ=1.000000D+00 E=-1.496223D-01
MO Center= -2.3D-01, -1.6D-01, 8.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.589179 3 C pz 26 -0.466797 3 C pz
39 0.284414 5 F pz 43 0.247614 5 F pz
7 0.231342 2 N pz 8 -0.227230 2 N s
11 0.194540 2 N pz 2 0.192681 1 H s
23 -0.176558 3 C s
Vector 14 Occ=0.000000D+00 E= 7.950621D-02
MO Center= 3.2D-02, -1.1D+00, 6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.393350 1 H s 8 1.277384 2 N s
23 -1.160175 3 C s 34 0.702867 4 H s
11 0.579746 2 N pz 40 0.310830 5 F s
7 0.257632 2 N pz 42 -0.200301 5 F py
4 0.164914 2 N s 38 -0.160833 5 F py
Vector 15 Occ=0.000000D+00 E= 1.258169D-01
MO Center= -8.9D-01, -4.6D-01, 1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.518505 4 H s 23 1.381963 3 C s
2 -0.999656 1 H s 8 0.582177 2 N s
24 -0.540139 3 C px 11 0.427542 2 N pz
40 -0.326979 5 F s 25 0.261887 3 C py
26 -0.247709 3 C pz 19 0.237920 3 C s
Vector 16 Occ=0.000000D+00 E= 1.814589D-01
MO Center= -5.3D-01, 1.7D-01, 1.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.125105 4 H s 25 -0.970208 3 C py
24 -0.942488 3 C px 40 0.937744 5 F s
8 -0.420229 2 N s 20 -0.419828 3 C px
42 -0.418011 5 F py 9 0.365552 2 N px
21 -0.320513 3 C py 38 -0.247666 5 F py
Vector 17 Occ=0.000000D+00 E= 2.738385D-01
MO Center= -3.1D-01, -4.4D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.574612 3 C py 8 1.478075 2 N s
23 -1.369474 3 C s 10 1.216758 2 N py
24 -0.990232 3 C px 2 0.656304 1 H s
9 -0.614262 2 N px 34 -0.563666 4 H s
6 0.337431 2 N py 20 -0.320687 3 C px
Vector 18 Occ=0.000000D+00 E= 5.202333D-01
MO Center= -4.6D-01, -4.8D-02, -5.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.210943 3 C pz 22 -0.944701 3 C pz
24 -0.450963 3 C px 23 -0.362455 3 C s
40 0.253037 5 F s 20 0.234023 3 C px
10 0.205461 2 N py 8 0.204077 2 N s
Vector 19 Occ=0.000000D+00 E= 5.269552D-01
MO Center= -4.5D-01, 9.3D-02, 6.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.360328 3 C py 21 0.938861 3 C py
40 0.674031 5 F s 8 -0.386514 2 N s
23 -0.360815 3 C s 38 0.258348 5 F py
24 -0.215415 3 C px 19 0.208280 3 C s
45 0.170428 5 F dxy 6 0.168230 2 N py
Vector 20 Occ=0.000000D+00 E= 5.669959D-01
MO Center= 2.3D-01, -2.1D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.390833 3 C px 23 -1.368272 3 C s
19 0.877877 3 C s 20 0.641325 3 C px
25 0.637431 3 C py 8 0.626505 2 N s
34 -0.463308 4 H s 26 -0.301367 3 C pz
21 -0.273391 3 C py 22 0.242277 3 C pz
Vector 21 Occ=0.000000D+00 E= 6.357747D-01
MO Center= -3.3D-01, -5.7D-01, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.929099 3 C s 9 -0.709329 2 N px
5 0.662028 2 N px 33 -0.559381 4 H s
19 -0.531892 3 C s 24 -0.453664 3 C px
25 0.386721 3 C py 6 0.248473 2 N py
8 0.224893 2 N s 11 -0.174512 2 N pz
Vector 22 Occ=0.000000D+00 E= 6.719241D-01
MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.171273 2 N py 23 0.726156 3 C s
6 0.599784 2 N py 7 0.562424 2 N pz
9 0.536095 2 N px 11 -0.457699 2 N pz
1 -0.409598 1 H s 25 -0.348014 3 C py
5 -0.255422 2 N px 8 -0.252449 2 N s
Vector 23 Occ=0.000000D+00 E= 7.454218D-01
MO Center= -3.1D-02, -9.0D-01, -4.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.641806 3 C px 10 0.851126 2 N py
9 0.816686 2 N px 34 -0.661002 4 H s
11 -0.622056 2 N pz 5 -0.477662 2 N px
23 0.449549 3 C s 33 -0.409610 4 H s
8 0.384050 2 N s 20 0.362462 3 C px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.462492D+01
MO Center= 2.2D-01, 1.2D+00, -1.9D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.993576 5 F s
Vector 2 Occ=1.000000D+00 E=-1.429960D+01
MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.994072 2 N s
Vector 3 Occ=1.000000D+00 E=-1.019822D+01
MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.994538 3 C s
Vector 4 Occ=1.000000D+00 E=-1.186649D+00
MO Center= 1.4D-01, 9.9D-01, -1.4D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.503752 5 F s 40 0.445623 5 F s
35 -0.220426 5 F s
Vector 5 Occ=1.000000D+00 E=-8.473346D-01
MO Center= 8.9D-02, -9.4D-01, 9.7D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.391660 2 N s 4 -0.390021 2 N s
19 -0.188648 3 C s 3 0.184064 2 N s
Vector 6 Occ=1.000000D+00 E=-6.003889D-01
MO Center= -1.6D-01, -5.0D-02, 4.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.302798 3 C s 23 0.242151 3 C s
38 -0.237578 5 F py 40 -0.210115 5 F s
37 -0.173579 5 F px 8 -0.168629 2 N s
1 -0.163155 1 H s 6 0.160662 2 N py
33 0.159519 4 H s
Vector 7 Occ=1.000000D+00 E=-4.908934D-01
MO Center= 1.1D-01, 9.6D-02, 2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.351224 5 F py 21 -0.305070 3 C py
37 0.252729 5 F px 6 0.215870 2 N py
42 0.210553 5 F py 40 0.193963 5 F s
7 -0.168176 2 N pz 1 -0.164205 1 H s
5 -0.161058 2 N px 41 0.151644 5 F px
Vector 8 Occ=1.000000D+00 E=-4.822589D-01
MO Center= -3.6D-01, 1.7D-01, 3.9D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.358704 3 C px 38 0.296106 5 F py
37 -0.207574 5 F px 33 0.207346 4 H s
6 -0.201696 2 N py 42 0.186829 5 F py
Vector 9 Occ=1.000000D+00 E=-4.084438D-01
MO Center= 1.3D-01, 8.6D-01, 7.0D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.582633 5 F pz 43 -0.400260 5 F pz
22 -0.175828 3 C pz
Vector 10 Occ=1.000000D+00 E=-3.596014D-01
MO Center= -4.1D-02, 5.7D-01, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.503172 5 F px 41 -0.345410 5 F px
8 0.257714 2 N s 38 0.225047 5 F py
34 -0.187475 4 H s 20 0.171468 3 C px
33 -0.169700 4 H s 7 -0.161732 2 N pz
42 0.159027 5 F py
Vector 11 Occ=1.000000D+00 E=-2.991508D-01
MO Center= 1.9D-01, -9.1D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.409268 2 N pz 11 0.289446 2 N pz
8 -0.285938 2 N s 6 0.245172 2 N py
39 -0.199672 5 F pz 10 0.196526 2 N py
4 -0.159406 2 N s 43 -0.151808 5 F pz
Vector 12 Occ=0.000000D+00 E=-1.437921D-01
MO Center= 1.4D-01, -1.0D+00, -7.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.499082 2 N px 9 0.434142 2 N px
6 0.246344 2 N py 10 0.240659 2 N py
34 0.184520 4 H s 40 -0.155955 5 F s
38 0.154258 5 F py
Vector 13 Occ=0.000000D+00 E=-1.834271D-02
MO Center= -2.8D-01, -1.6D-01, 1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.571014 3 C pz 22 -0.539045 3 C pz
8 -0.284546 2 N s 2 0.283514 1 H s
39 0.250540 5 F pz 43 0.232129 5 F pz
23 -0.189497 3 C s 7 0.171233 2 N pz
11 0.150880 2 N pz
Vector 14 Occ=0.000000D+00 E= 1.085096D-01
MO Center= 2.7D-01, -1.4D+00, 8.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.645894 1 H s 8 1.341950 2 N s
23 -0.820527 3 C s 11 0.680513 2 N pz
34 0.491010 4 H s 7 0.287547 2 N pz
40 0.185589 5 F s 4 0.152179 2 N s
Vector 15 Occ=0.000000D+00 E= 1.497440D-01
MO Center= -1.3D+00, -1.6D-01, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.843730 4 H s 23 -1.584706 3 C s
24 0.717465 3 C px 2 0.636947 1 H s
8 -0.352289 2 N s 11 -0.291024 2 N pz
40 0.277633 5 F s 26 0.251618 3 C pz
20 0.229240 3 C px 25 -0.227403 3 C py
Vector 16 Occ=0.000000D+00 E= 2.159672D-01
MO Center= -3.7D-01, 1.6D-01, 5.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.078889 3 C py 40 -0.993266 5 F s
34 0.866158 4 H s 24 0.845125 3 C px
8 0.452686 2 N s 9 -0.445560 2 N px
42 0.437724 5 F py 20 0.378687 3 C px
21 0.325178 3 C py 38 0.247279 5 F py
Vector 17 Occ=0.000000D+00 E= 3.082923D-01
MO Center= -2.7D-01, -4.0D-01, -4.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.643601 2 N s 25 -1.632988 3 C py
23 1.618946 3 C s 10 -1.278324 2 N py
24 1.038260 3 C px 9 0.651999 2 N px
2 -0.608681 1 H s 34 0.459329 4 H s
6 -0.326847 2 N py 20 0.303602 3 C px
Vector 18 Occ=0.000000D+00 E= 5.493910D-01
MO Center= -3.8D-01, 1.4D-01, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.255064 3 C py 21 -0.918355 3 C py
40 -0.699956 5 F s 23 0.591395 3 C s
24 0.448208 3 C px 19 -0.284278 3 C s
38 -0.276789 5 F py 10 -0.273584 2 N py
8 0.219456 2 N s 20 -0.195828 3 C px
Vector 19 Occ=0.000000D+00 E= 5.799398D-01
MO Center= -2.1D-01, -1.5D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.039060 3 C px 23 0.883265 3 C s
26 -0.806538 3 C pz 22 0.701147 3 C pz
25 -0.559642 3 C py 19 -0.526479 3 C s
8 -0.524389 2 N s 20 -0.510453 3 C px
21 0.342541 3 C py 34 0.275634 4 H s
Vector 20 Occ=0.000000D+00 E= 6.026039D-01
MO Center= -4.3D-02, -1.7D-01, 5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.968530 3 C px 23 0.868777 3 C s
26 0.865869 3 C pz 22 -0.726670 3 C pz
19 -0.688137 3 C s 20 -0.446204 3 C px
34 0.406376 4 H s 25 -0.344280 3 C py
8 -0.320696 2 N s 2 -0.255115 1 H s
Vector 21 Occ=0.000000D+00 E= 6.923483D-01
MO Center= -5.1D-01, -3.8D-01, -8.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.086474 3 C px 23 -0.933194 3 C s
33 0.643987 4 H s 5 -0.579761 2 N px
19 0.541146 3 C s 9 0.455853 2 N px
34 0.453732 4 H s 8 -0.323424 2 N s
10 -0.262789 2 N py 25 -0.247763 3 C py
Vector 22 Occ=0.000000D+00 E= 7.032759D-01
MO Center= 3.3D-01, -1.5D+00, -2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.137069 2 N py 23 -0.889574 3 C s
6 -0.620465 2 N py 7 -0.595352 2 N pz
11 0.494775 2 N pz 9 -0.471463 2 N px
25 0.372025 3 C py 1 0.365178 1 H s
26 -0.288858 3 C pz 22 0.245059 3 C pz
Vector 23 Occ=0.000000D+00 E= 8.023874D-01
MO Center= 1.7D-01, -1.1D+00, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.359497 3 C px 10 0.912774 2 N py
9 0.834291 2 N px 11 -0.704120 2 N pz
5 -0.640331 2 N px 34 -0.614369 4 H s
6 -0.403051 2 N py 8 0.358382 2 N s
1 0.356423 1 H s 7 0.334647 2 N 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 1.000 1.000 1.000 0.999 0.997 0.991 0.987 0.981 0.949
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 19 18 20
overlap 0.939 0.973 0.990 0.972 0.969 0.984 0.993 0.802 0.956 0.838
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.944 0.983 0.952 0.983 0.991 0.993 0.879 0.879 0.997 0.973
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.969 0.983 0.768 0.737 0.959 0.987 0.986 0.985 0.992 0.993
alpha 41 42 43 44 45 46 47 48 49
beta 41 42 43 44 45 46 47 48 49
overlap 0.998 0.996 0.998 0.999 0.999 0.999 1.000 0.991 0.991
--------------------------
Expectation value of S2:
--------------------------
<S2> = 2.0056 (Exact = 2.0000)
center of mass
--------------
x = 0.05108870 y = 0.11090912 z = -0.02706111
moments of inertia (a.u.)
------------------
177.277805604554 0.000000000000 0.000000000000
0.000000000000 25.609104683858 0.000000000000
0.000000000000 0.000000000000 197.243046469324
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -13.000000 -11.000000 24.000000
1 1 0 0 -0.290159 -0.036980 -0.253178 0.000000
1 0 1 0 -0.303146 0.989706 -1.292852 0.000000
1 0 0 1 0.505324 0.208815 0.296509 0.000000
2 2 0 0 -11.284717 -14.995031 -12.105508 15.815822
2 1 1 0 -0.174255 1.139916 0.334768 -1.648939
2 1 0 1 0.778870 0.066227 -0.249905 0.962548
2 0 2 0 -12.941160 -55.379556 -47.425988 89.864384
2 0 1 1 -2.006481 0.000859 0.304733 -2.312073
2 0 0 2 -12.513300 -8.676913 -6.395350 2.558963
Parallel integral file used 22 records with 0 large values
Task times cpu: 24.9s wall: 25.5s
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: 702 702 1.95e+04 1548 1.08e+04 0 0 0
number of processes/call 1.74e+00 1.81e+00 1.64e+00 0.00e+00 0.00e+00
bytes total: 3.59e+07 7.09e+06 1.78e+07 0.00e+00 0.00e+00 0.00e+00
bytes remote: 2.07e+07 2.21e+06 1.18e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 519712 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 48
current total bytes 0 0
maximum total bytes 5458928 22513144
maximum total K-bytes 5459 22514
maximum total M-bytes 6 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 52.1s wall: 55.9s
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