Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/SNWC/tntjob_57450/dft-F1-58155-2016-7-29-22:53:22.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_57450
title "swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993 "
#vtag= osmiles:[F]:osmiles
echo
start dft-b3lyp-F1-57450
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
F 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
F library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc b3lyp
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-F1-57450.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
5
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-F1-57450.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
6
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-F1-57450.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
4
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-F1-57450.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
5
gaussian
output lumo-beta.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we19993
program = /home/bylaska/bin/nwchem
date = Fri Jul 29 15:53:26 2016
compiled = Mon_Oct_26_11:54:09_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27794
ga revision = 10592
input = /home/bylaska/SNWC/tntjob_57450/dft-F1-58155-2016-7-29-22:53:22.nw
prefix = dft-b3lyp-F1-57450.
data base = /home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_57450
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
----------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
F 0.00000000 0.00000000 0.00000000
Basis "ao basis" -> "" (cartesian)
-----
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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 *** iters *** 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: -99.40787333
Non-variational initial energy
------------------------------
Total energy = -99.049721
1-e energy = -139.224119
2-e energy = 40.174398
HOMO = -0.593114
LUMO = 0.215005
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257628
Stack Space remaining (MW): 62.26 62258844
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -99.7486941117 -9.97D+01 3.06D-03 1.21D-01 0.2
1.96D-03 8.15D-02
d= 0,ls=0.0,diis 2 -99.7563653403 -7.67D-03 1.77D-03 2.33D-02 0.4
1.87D-03 2.23D-02
d= 0,ls=0.0,diis 3 -99.7606690697 -4.30D-03 7.04D-04 5.95D-03 0.5
5.25D-04 3.66D-03
d= 0,ls=0.0,diis 4 -99.7619608444 -1.29D-03 1.43D-05 5.21D-06 0.7
6.54D-05 2.13D-05
d= 0,ls=0.0,diis 5 -99.7619657067 -4.86D-06 1.04D-05 5.19D-07 0.9
3.40D-06 1.46D-08
d= 0,ls=0.0,diis 6 -99.7619658286 -1.22D-07 8.10D-07 9.43D-10 1.0
1.08D-06 1.55D-09
Total DFT energy = -99.761965828628
One electron energy = -139.127386935266
Coulomb energy = 49.732365759030
Exchange-Corr. energy = -10.366944652392
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981734
Total iterative time = 1.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.479645D+01
MO Center= 1.0D-19, -3.8D-18, 1.1D-18, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.548313 1 F s 2 0.467466 1 F s
Vector 2 Occ=1.000000D+00 E=-1.240126D+00
MO Center= 7.6D-17, 1.1D-16, -2.1D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.638954 1 F s 10 0.408288 1 F s
2 -0.204595 1 F s
Vector 3 Occ=1.000000D+00 E=-5.712850D-01
MO Center= 2.5D-17, 1.4D-16, 2.0D-16, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.471898 1 F pz 13 0.360224 1 F pz
5 0.326191 1 F pz
Vector 4 Occ=1.000000D+00 E=-4.832899D-01
MO Center= -4.5D-18, 7.1D-17, 4.3D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.462894 1 F py 12 0.378446 1 F py
4 0.324141 1 F py
Vector 5 Occ=1.000000D+00 E=-4.832898D-01
MO Center= -4.0D-17, -1.6D-16, -1.1D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.453511 1 F px 11 0.370775 1 F px
3 0.317570 1 F px
Vector 6 Occ=0.000000D+00 E= 1.009029D-01
MO Center= 1.5D-15, 1.5D-15, 6.9D-17, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.722021 1 F s 10 -1.462729 1 F s
Vector 7 Occ=0.000000D+00 E= 1.803952D-01
MO Center= -1.1D-16, 4.4D-17, -4.5D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.172780 1 F pz 13 -0.395034 1 F pz
15 0.300639 1 F px
Vector 8 Occ=0.000000D+00 E= 1.900250D-01
MO Center= 8.7D-17, -1.1D-15, -1.4D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.216122 1 F py 12 -0.443927 1 F py
17 0.163548 1 F pz
Vector 9 Occ=0.000000D+00 E= 1.900250D-01
MO Center= -1.7D-15, -1.9D-16, 4.3D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.188891 1 F px 11 -0.433987 1 F px
17 -0.289834 1 F pz
Vector 10 Occ=0.000000D+00 E= 1.031119D+00
MO Center= 5.6D-16, 1.8D-15, -9.5D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.832395 1 F s 6 -1.839711 1 F s
14 -1.615163 1 F s 24 -0.845001 1 F dxx
27 -0.845304 1 F dyy 29 -0.839613 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.171126D+00
MO Center= 4.3D-16, -4.5D-16, 9.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.595592 1 F pz 17 -0.809349 1 F pz
9 -0.742573 1 F pz 11 0.409030 1 F px
5 -0.253729 1 F pz 15 -0.207477 1 F px
7 -0.190359 1 F px 12 -0.183244 1 F py
Vector 12 Occ=0.000000D+00 E= 1.216194D+00
MO Center= -6.2D-17, -1.9D-15, 2.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.615674 1 F py 16 -0.806352 1 F py
8 -0.770869 1 F py 4 -0.261536 1 F py
13 0.239986 1 F pz 11 -0.212347 1 F px
Vector 13 Occ=0.000000D+00 E= 1.216194D+00
MO Center= -1.2D-15, 2.9D-17, 2.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.582006 1 F px 15 -0.789549 1 F px
7 -0.754805 1 F px 13 -0.375267 1 F pz
12 0.263663 1 F py 3 -0.256086 1 F px
17 0.187289 1 F pz 9 0.179047 1 F pz
Vector 14 Occ=0.000000D+00 E= 1.888018D+00
MO Center= -1.1D-16, -1.2D-16, 8.2D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.904168 1 F dzz 26 0.708688 1 F dxz
27 -0.459865 1 F dyy 24 -0.387260 1 F dxx
28 -0.317488 1 F dyz
Vector 15 Occ=0.000000D+00 E= 1.903683D+00
MO Center= -2.4D-16, 8.5D-16, -5.1D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.608066 1 F dyz 25 0.437806 1 F dxy
29 0.229704 1 F dzz 27 -0.187705 1 F dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.476475D+01
MO Center= 1.8D-18, -3.5D-18, -2.3D-18, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.548899 1 F s 2 0.467848 1 F s
Vector 2 Occ=1.000000D+00 E=-1.148611D+00
MO Center= -1.8D-17, 1.3D-16, 1.0D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.620120 1 F s 10 0.425732 1 F s
2 -0.201298 1 F s
Vector 3 Occ=1.000000D+00 E=-4.514494D-01
MO Center= -2.6D-17, 8.1D-17, 2.5D-17, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.444719 1 F px 11 0.376783 1 F px
3 0.312310 1 F px
Vector 4 Occ=1.000000D+00 E=-4.514481D-01
MO Center= 3.1D-17, -1.4D-16, -1.8D-17, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.453752 1 F py 12 0.384438 1 F py
4 0.318653 1 F py
Vector 5 Occ=0.000000D+00 E=-2.803025D-01
MO Center= 5.6D-17, -6.5D-19, -1.1D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.421629 1 F pz 13 0.394567 1 F pz
5 0.291343 1 F pz
Vector 6 Occ=0.000000D+00 E= 1.075826D-01
MO Center= -1.8D-16, 3.7D-16, 9.5D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.737811 1 F s 10 -1.511592 1 F s
Vector 7 Occ=0.000000D+00 E= 1.928241D-01
MO Center= -1.9D-16, -5.5D-16, -1.8D-17, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.167310 1 F py 12 -0.438687 1 F py
15 0.398691 1 F px
Vector 8 Occ=0.000000D+00 E= 1.928243D-01
MO Center= 4.5D-16, -1.5D-16, -1.4D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.127308 1 F px 11 -0.423651 1 F px
16 -0.375981 1 F py 17 -0.332252 1 F pz
Vector 9 Occ=0.000000D+00 E= 2.044655D-01
MO Center= -1.5D-16, 6.2D-17, -5.9D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.192148 1 F pz 13 -0.492433 1 F pz
15 0.305707 1 F px 9 -0.150430 1 F pz
Vector 10 Occ=0.000000D+00 E= 1.052559D+00
MO Center= 1.9D-15, -9.4D-17, 3.1D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.846203 1 F s 6 -1.847518 1 F s
14 -1.602821 1 F s 24 -0.857392 1 F dxx
27 -0.857718 1 F dyy 29 -0.851602 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.229758D+00
MO Center= -9.5D-16, -1.1D-16, -3.1D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.555143 1 F px 15 -0.772982 1 F px
7 -0.751033 1 F px 12 0.394267 1 F py
13 -0.353236 1 F pz 3 -0.253683 1 F px
16 -0.195970 1 F py 8 -0.190405 1 F py
17 0.175574 1 F pz 9 0.170591 1 F pz
Vector 12 Occ=0.000000D+00 E= 1.229759D+00
MO Center= -1.1D-16, 1.7D-16, 1.1D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.584362 1 F py 16 -0.787504 1 F py
8 -0.765145 1 F py 11 -0.340492 1 F px
13 0.269359 1 F pz 4 -0.258449 1 F py
15 0.169241 1 F px 7 0.164436 1 F px
Vector 13 Occ=0.000000D+00 E= 1.255665D+00
MO Center= -3.7D-16, 1.1D-16, -3.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.567068 1 F pz 9 -0.787630 1 F pz
17 -0.773762 1 F pz 11 0.401607 1 F px
5 -0.262750 1 F pz 7 -0.201852 1 F px
15 -0.198300 1 F px 12 -0.180112 1 F py
Vector 14 Occ=0.000000D+00 E= 1.961843D+00
MO Center= 2.8D-16, 7.1D-17, -6.3D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.627181 1 F dxy 28 -0.372086 1 F dyz
26 0.259493 1 F dxz 27 0.196290 1 F dyy
Vector 15 Occ=0.000000D+00 E= 1.961843D+00
MO Center= -6.7D-17, 4.2D-17, 2.2D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.829202 1 F dyy 24 0.797605 1 F dxx
26 -0.370323 1 F dxz 25 0.336837 1 F dxy
28 -0.276721 1 F dyz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 5 4 3 6 9 7 8 10
overlap 1.000 1.000 0.992 1.000 1.000 1.000 0.993 0.914 0.914 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 18 17 16 15 14 19 22
overlap 0.998 0.997 0.997 1.000 0.997 0.997 0.993 0.993 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29
beta 21 20 27 26 25 24 23 28 29
overlap 1.000 1.000 1.000 0.995 0.995 0.994 0.994 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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 *** iters *** 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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.01 |
----------------------------------------
| WALL | 0.00 | 0.02 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -99.76196583 0.0D+00 0.00000 0.00000 0.00000 0.00000 1.8
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 -0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
The DFT is already converged
Total DFT energy = -99.761965828628
Line search:
step=-1.00 grad=-0.0D+00 hess= 0.0D+00 energy= -99.761966 mode=accept
new step=-1.00 predicted energy= -99.761966
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
The DFT is already converged
Total DFT energy = -99.761965828628
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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 *** iters *** 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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.01 |
----------------------------------------
| WALL | 0.00 | 0.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -99.76196583 0.0D+00 0.00000 0.00000 0.00000 0.00000 1.9
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -99.76196583 0.0D+00 0.00000 0.00000 0.00000 0.00000 1.9
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 1.1s wall: 1.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
The DFT is already converged
Total DFT energy = -99.761965828628
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1.9 date: Fri Jul 29 15:53:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 1.1
Time prior to 1st pass: 1.1
Total DFT energy = -99.761965830210
One electron energy = -139.127350926909
Coulomb energy = 49.732325162161
Exchange-Corr. energy = -10.366940065462
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981733
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.010000 0.000000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2.3 date: Fri Jul 29 15:53:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 1.5
Time prior to 1st pass: 1.5
Total DFT energy = -99.761965830210
One electron energy = -139.127350926909
Coulomb energy = 49.732325162161
Exchange-Corr. energy = -10.366940065462
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981733
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -0.010000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
atom: 1 xyz: 2(+) wall time: 2.7 date: Fri Jul 29 15:53:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 1.9
Time prior to 1st pass: 1.9
Total DFT energy = -99.761965830210
One electron energy = -139.127350926909
Coulomb energy = 49.732325162161
Exchange-Corr. energy = -10.366940065462
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981733
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.010000 0.000000 -0.000000 0.000000 -0.000000
atom: 1 xyz: 2(-) wall time: 3.1 date: Fri Jul 29 15:53:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 2.3
Time prior to 1st pass: 2.3
Total DFT energy = -99.761965830210
One electron energy = -139.127350926909
Coulomb energy = 49.732325162161
Exchange-Corr. energy = -10.366940065462
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981733
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 -0.010000 0.000000 -0.000000 -0.000000 -0.000000
atom: 1 xyz: 3(+) wall time: 3.5 date: Fri Jul 29 15:53:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 2.7
Time prior to 1st pass: 2.7
Total DFT energy = -99.761965830210
One electron energy = -139.127350926909
Coulomb energy = 49.732325162161
Exchange-Corr. energy = -10.366940065462
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981733
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 0.010000 -0.000000 0.000000 -0.000000
atom: 1 xyz: 3(-) wall time: 3.8 date: Fri Jul 29 15:53:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Caching 1-el integrals
Time after variat. SCF: 3.0
Time prior to 1st pass: 3.0
Total DFT energy = -99.761965830210
One electron energy = -139.127350926909
Coulomb energy = 49.732325162161
Exchange-Corr. energy = -10.366940065462
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981733
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 -0.010000 -0.000000 -0.000000 -0.000000
finite difference hessian delta = 1.0000000000000000E-002
1 2 3
1 0.0000 0.0000 -0.0000
2 0.0000 0.0000 0.0000
3 -0.0000 0.0000 -0.0000
triangle hessian written to /home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.hess
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_57450/dft-b3lyp-F1-57450.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
F 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.8998400D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 2.35369D-27
2 1.23406D-27 2.69076D-27
3 -7.73863D-28 1.03375D-27 -8.04530D-29
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 34.752 cal/mol-K
- Translational = 34.752 cal/mol-K (mol. weight = 18.9984)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 2.3s wall: 2.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: unknown
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 20.589 angstrom**2
molecular volume = 8.785 angstrom**3
G(cav/disp) = 0.963 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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 *** iters *** 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=F1 charge=0 mult=2 machinejob:we19993
Time after variat. SCF: 3.4
Time prior to 1st pass: 3.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257084
Stack Space remaining (MW): 62.26 62258844
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -99.7619658298 -9.98D+01 7.87D-08 3.37D-11 3.6
6.19D-07 6.38D-11
d= 0,ls=0.0,diis 2 -99.7619658301 -2.48D-10 4.21D-08 3.56D-11 3.7
3.19D-07 6.02D-11
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256540
Stack Space remaining (MW): 62.26 62258844
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -99.7640967979 -2.13D-03 1.55D-04 8.64D-05 3.9
1.16D-04 6.01D-05
d= 0,ls=0.0,diis 2 -99.7641332737 -3.65D-05 5.09D-05 9.19D-06 4.2
3.15D-05 3.00D-06
d= 0,ls=0.0,diis 3 -99.7641340862 -8.12D-07 1.80D-05 5.15D-06 4.4
2.24D-05 4.98D-06
d= 0,ls=0.0,diis 4 -99.7641355101 -1.42D-06 2.38D-06 2.16D-08 4.6
1.69D-05 3.70D-08
d= 0,ls=0.0,diis 5 -99.7641356814 -1.71D-07 1.87D-06 1.51D-08 4.8
1.81D-05 3.32D-08
d= 0,ls=0.0,diis 6 -99.7641358613 -1.80D-07 3.71D-06 1.48D-08 5.0
3.63D-05 3.30D-08
d= 0,ls=0.0,diis 7 -99.7641362206 -3.59D-07 2.94D-04 1.47D-08 5.2
2.82D-03 3.28D-08
d= 0,ls=0.0,diis 8 -99.7641569084 -2.07D-05 7.66D-06 7.02D-06 5.4
7.06D-05 3.65D-06
d= 0,ls=0.0,diis 9 -99.7641566903 2.18D-07 1.09D-04 6.28D-06 5.6
1.03D-03 3.27D-06
d= 0,ls=0.0,diis 10 -99.7641510962 5.59D-06 3.68D-05 1.11D-06 5.8
3.38D-04 5.93D-07
d= 0,ls=0.0,diis 11 -99.7641527866 -1.69D-06 5.26D-04 4.09D-06 6.0
4.57D-03 2.13D-06
d= 0,ls=0.0,diis 12 -99.7641307052 2.21D-05 6.42D-06 1.45D-04 6.3
5.29D-05 7.46D-05
d= 0,ls=0.0,diis 13 -99.7641313811 -6.76D-07 1.71D-05 1.43D-04 6.5
1.44D-04 7.33D-05
d= 0,ls=0.0,diis 14 -99.7641313468 3.42D-08 9.16D-06 1.43D-04 6.7
8.05D-06 7.32D-05
Total DFT energy = -99.764131346835
One electron energy = -139.136835600235
Coulomb energy = 49.738742961832
Exchange-Corr. energy = -10.368288324827
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999981671
Total iterative time = 3.3s
COSMO solvation results
-----------------------
gas phase energy = -99.7619658301
sol phase energy = -99.7641313468
(electrostatic) solvation energy = 0.0021655167 ( 1.36 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.479825D+01
MO Center= -1.5D-17, -1.3D-16, 1.9D-16, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.548312 1 F s 2 0.467467 1 F s
Vector 2 Occ=1.000000D+00 E=-1.241187D+00
MO Center= -1.1D-14, -3.4D-14, 6.0D-14, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.639361 1 F s 10 0.407944 1 F s
2 -0.204657 1 F s
Vector 3 Occ=1.000000D+00 E=-5.739641D-01
MO Center= -2.0D-17, -4.0D-15, -5.4D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.493412 1 F pz 13 0.370196 1 F pz
5 0.340410 1 F pz
Vector 4 Occ=1.000000D+00 E=-4.861691D-01
MO Center= 1.7D-14, 3.5D-14, 8.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.434197 1 F py 12 0.356508 1 F py
4 0.304292 1 F py 7 0.186799 1 F px
11 0.153387 1 F px
Vector 5 Occ=1.000000D+00 E=-4.810923D-01
MO Center= -1.7D-15, -4.7D-15, 8.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.432928 1 F px 11 0.357314 1 F px
3 0.303699 1 F px 8 -0.186306 1 F py
12 -0.153755 1 F py
Vector 6 Occ=0.000000D+00 E= 1.007688D-01
MO Center= -6.9D-14, 5.0D-14, 6.8D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.721851 1 F s 10 -1.462197 1 F s
Vector 7 Occ=0.000000D+00 E= 1.863949D-01
MO Center= 3.7D-15, -3.0D-16, -9.1D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.218223 1 F pz 13 -0.409962 1 F pz
Vector 8 Occ=0.000000D+00 E= 1.868816D-01
MO Center= -1.1D-14, -2.0D-14, -3.5D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.073176 1 F py 15 0.599952 1 F px
12 -0.390775 1 F py 11 -0.218721 1 F px
Vector 9 Occ=0.000000D+00 E= 1.869837D-01
MO Center= 6.7D-14, -3.8D-14, 2.9D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.072774 1 F px 16 -0.600463 1 F py
11 -0.392697 1 F px 12 0.219543 1 F py
Vector 10 Occ=0.000000D+00 E= 1.030829D+00
MO Center= -2.5D-13, -1.5D-13, 8.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.832351 1 F s 6 -1.839478 1 F s
14 -1.615323 1 F s 24 -0.842220 1 F dxx
27 -0.842297 1 F dyy 29 -0.845014 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.176118D+00
MO Center= 9.9D-17, -3.4D-15, -6.6D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.657315 1 F pz 17 -0.838994 1 F pz
9 -0.768243 1 F pz 5 -0.263460 1 F pz
Vector 12 Occ=0.000000D+00 E= 1.211972D+00
MO Center= 9.8D-14, 2.2D-13, 6.3D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.510186 1 F py 16 -0.754834 1 F py
8 -0.720910 1 F py 11 0.658229 1 F px
15 -0.329002 1 F px 7 -0.314228 1 F px
4 -0.244356 1 F py
Vector 13 Occ=0.000000D+00 E= 1.214163D+00
MO Center= 1.5D-13, -6.9D-14, 6.9D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.509318 1 F px 15 -0.753832 1 F px
7 -0.721763 1 F px 12 -0.658009 1 F py
16 0.328644 1 F py 8 0.314651 1 F py
3 -0.244494 1 F px
Vector 14 Occ=0.000000D+00 E= 1.889094D+00
MO Center= -3.7D-16, 1.2D-15, -9.1D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.006471 1 F dzz 27 -0.498842 1 F dyy
24 -0.467899 1 F dxx
Vector 15 Occ=0.000000D+00 E= 1.902534D+00
MO Center= 2.3D-15, 4.9D-15, -1.2D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.581189 1 F dyz 26 0.682567 1 F dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.476634D+01
MO Center= 3.9D-18, -1.5D-16, 1.7D-16, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.548901 1 F s 2 0.467851 1 F s
Vector 2 Occ=1.000000D+00 E=-1.149414D+00
MO Center= -1.4D-14, -4.2D-14, 2.9D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.620204 1 F s 10 0.425729 1 F s
2 -0.201311 1 F s
Vector 3 Occ=1.000000D+00 E=-4.655550D-01
MO Center= -1.1D-14, -1.0D-15, 6.1D-15, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.427909 1 F px 11 0.362381 1 F px
3 0.301116 1 F px 8 -0.183048 1 F py
12 -0.155008 1 F py
Vector 4 Occ=1.000000D+00 E=-4.542262D-01
MO Center= 2.1D-14, 4.9D-14, 6.7D-15, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.426882 1 F py 12 0.363438 1 F py
4 0.300048 1 F py 7 0.182560 1 F px
11 0.155436 1 F px
Vector 5 Occ=0.000000D+00 E=-2.652356D-01
MO Center= -1.3D-15, -7.4D-15, -3.9D-14, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.438721 1 F pz 13 0.408054 1 F pz
5 0.302192 1 F pz
Vector 6 Occ=0.000000D+00 E= 1.074242D-01
MO Center= -8.9D-14, 2.5D-14, 8.9D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.737595 1 F s 10 -1.510941 1 F s
Vector 7 Occ=0.000000D+00 E= 1.885869D-01
MO Center= 8.8D-14, -3.7D-14, 1.7D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.137553 1 F px 16 -0.473850 1 F py
11 -0.424544 1 F px 12 0.176820 1 F py
Vector 8 Occ=0.000000D+00 E= 1.897303D-01
MO Center= 1.4D-15, 3.4D-15, 1.4D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.138224 1 F py 15 0.474034 1 F px
12 -0.426975 1 F py 11 -0.177846 1 F px
Vector 9 Occ=0.000000D+00 E= 2.113554D-01
MO Center= 1.3D-15, -4.6D-16, -8.2D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.239971 1 F pz 13 -0.515798 1 F pz
9 -0.154485 1 F pz
Vector 10 Occ=0.000000D+00 E= 1.052242D+00
MO Center= -2.7D-15, -1.9D-13, 1.5D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.846172 1 F s 6 -1.847549 1 F s
14 -1.603023 1 F s 24 -0.855020 1 F dxx
27 -0.855068 1 F dyy 29 -0.856342 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.223365D+00
MO Center= -6.6D-14, 2.9D-14, 4.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.514940 1 F px 15 -0.754627 1 F px
7 -0.730513 1 F px 12 -0.637451 1 F py
16 0.317529 1 F py 8 0.307368 1 F py
3 -0.246668 1 F px
Vector 12 Occ=0.000000D+00 E= 1.225562D+00
MO Center= 6.5D-14, 1.5D-13, 1.9D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.514417 1 F py 16 -0.753868 1 F py
8 -0.731844 1 F py 11 0.637091 1 F px
15 -0.317141 1 F px 7 -0.307890 1 F px
4 -0.246967 1 F py
Vector 13 Occ=0.000000D+00 E= 1.265052D+00
MO Center= 3.2D-15, 2.7D-15, -1.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.626310 1 F pz 9 -0.817783 1 F pz
17 -0.800473 1 F pz 5 -0.273310 1 F pz
Vector 14 Occ=0.000000D+00 E= 1.956317D+00
MO Center= 2.7D-15, 2.7D-15, 1.4D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.828494 1 F dxx 27 -0.828768 1 F dyy
25 -0.472028 1 F dxy
Vector 15 Occ=0.000000D+00 E= 1.956493D+00
MO Center= 1.8D-15, 1.5D-15, 2.1D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.658089 1 F dxy 24 0.237403 1 F dxx
27 -0.236977 1 F dyy
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 5 4 3 6 9 8 7 10
overlap 1.000 0.999 0.992 1.000 1.000 1.000 0.992 0.993 0.993 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 18 17 16 14 15 19 22
overlap 0.997 1.000 1.000 0.998 1.000 0.998 0.916 0.916 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29
beta 21 20 27 26 25 24 23 28 29
overlap 1.000 1.000 0.999 1.000 0.998 0.936 0.934 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7515 (Exact = 0.7500)
Task times cpu: 3.3s wall: 3.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-F1-57450.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
max element 0.67569893641367618
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-F1-57450.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 1.0125876493211148
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-F1-57450.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 4 is plotted
max element 0.66939753189097373
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-F1-57450.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 5 is plotted
max element 0.69096146371863110
Task times cpu: 0.9s wall: 0.9s
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: 1621 1621 1.01e+05 5678 3218 0 0 8219
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 3.87e+07 8.44e+06 2.16e+07 0.00e+00 0.00e+00 6.58e+04
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: 437320 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 26 55
current total bytes 0 0
maximum total bytes 80136 29265064
maximum total K-bytes 81 29266
maximum total M-bytes 1 30
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
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 10.2s wall: 11.2s