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=13083 datafilename=dft-b3lyp-Cl1-64838.out-2016-12-1-23:33:59
argument 1 = /home/bylaska/SNWC/tntjob_64838/dft-Cl1-65745-2016-10-19-15:56:1.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_64838
title "swnc: ecb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:we18535 "
#vtag= homolumoresubmitjob:13083:homolumoresubmitjob
echo
start dft-b3lyp-Cl1-64838
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Cl 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
Cl library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 2
xc b3lyp
iterations 5001
end
task dft energy ignore
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-Cl1-64838.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
9
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-Cl1-64838.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
10
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-Cl1-64838.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
8
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-Cl1-64838.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
9
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 = we18535
program = /home/bylaska/bin/nwchem
date = Thu Oct 20 06:28:48 2016
compiled = Wed_Oct_05_12:41:28_2016
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28247
ga revision = 10645
input = /home/bylaska/SNWC/tntjob_64838/dft-Cl1-65745-2016-10-19-15:56:1.nw
prefix = dft-b3lyp-Cl1-64838.
data base = /home/bylaska/SNWC/tntjob_64838/dft-b3lyp-Cl1-64838.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_64838
0 scratch = .
NWChem Input Module
-------------------
swnc: ecb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:we18535
----------------------------------------------------------------------------
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 Cl 17.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
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
Cl 0.00000000 0.00000000 0.00000000
Basis "ao basis" -> "" (cartesian)
-----
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:we18535
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
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: 37
number of shells: 15
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.
--- ---------- --------- --------- ---------
Cl 1.00 88 7.0 590
Grid pruning is: on
Number of quadrature shells: 88
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: -459.47804774
Non-variational initial energy
------------------------------
Total energy = -459.272479
1-e energy = -634.858312
2-e energy = 175.585834
HOMO = -0.427890
LUMO = 0.095597
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257090
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.1574139237 -4.60D+02 4.47D-03 1.54D-01 0.5
2.88D-03 1.47D-01
d= 0,ls=0.0,diis 2 -460.1671775409 -9.76D-03 1.72D-03 2.53D-03 0.7
1.93D-03 2.53D-03
d= 0,ls=0.0,diis 3 -460.1679261460 -7.49D-04 7.25D-04 1.68D-03 1.0
6.56D-04 1.35D-03
d= 0,ls=0.0,diis 4 -460.1685420526 -6.16D-04 5.34D-05 3.54D-06 1.3
2.40D-05 1.45D-06
d= 0,ls=0.0,diis 5 -460.1685435060 -1.45D-06 5.17D-06 1.87D-08 1.5
8.85D-06 6.52D-08
Resetting Diis
d= 0,ls=0.0,diis 6 -460.1685435425 -3.65D-08 3.97D-07 9.34D-11 1.8
4.75D-07 7.00D-11
Total DFT energy = -460.168543542475
One electron energy = -634.878076536343
Coulomb energy = 202.903283345083
Exchange-Corr. energy = -28.193750351214
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016068D+02
MO Center= -4.5D-18, -1.1D-17, 2.7D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653941 1 Cl s 1 0.411619 1 Cl s
Vector 2 Occ=1.000000D+00 E=-9.517119D+00
MO Center= -1.0D-16, 1.1D-16, 7.0D-17, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612300 1 Cl s 3 0.501405 1 Cl s
2 -0.327392 1 Cl s 1 -0.121806 1 Cl s
Vector 3 Occ=1.000000D+00 E=-7.292720D+00
MO Center= -1.9D-17, 1.3D-17, 9.7D-18, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.218938 1 Cl pz 12 0.329600 1 Cl pz
8 -0.182035 1 Cl py 15 0.052455 1 Cl pz
7 0.049927 1 Cl px 11 -0.049222 1 Cl py
Vector 4 Occ=1.000000D+00 E=-7.269141D+00
MO Center= -1.3D-16, -1.5D-16, 1.6D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.905653 1 Cl py 7 0.832251 1 Cl px
11 0.244779 1 Cl py 10 0.224940 1 Cl px
9 0.101161 1 Cl pz 14 0.037957 1 Cl py
13 0.034880 1 Cl px 12 0.027342 1 Cl pz
Vector 5 Occ=1.000000D+00 E=-7.269141D+00
MO Center= 3.7D-17, 2.2D-17, -4.7D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.909915 1 Cl px 8 -0.818354 1 Cl py
10 0.245931 1 Cl px 11 -0.221184 1 Cl py
9 -0.159482 1 Cl pz 12 -0.043105 1 Cl pz
13 0.038135 1 Cl px 14 -0.034298 1 Cl py
Vector 6 Occ=1.000000D+00 E=-8.514237D-01
MO Center= 3.1D-16, 3.2D-16, 4.4D-17, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.747626 1 Cl s 4 -0.419627 1 Cl s
6 0.344148 1 Cl s 3 -0.229028 1 Cl s
2 0.112185 1 Cl s 37 0.083900 1 Cl dzz
35 0.045279 1 Cl dyy 32 0.044464 1 Cl dxx
1 0.039125 1 Cl s
Vector 7 Occ=1.000000D+00 E=-4.130568D-01
MO Center= -3.3D-16, 2.3D-16, -1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.597843 1 Cl pz 9 -0.361269 1 Cl pz
21 0.321765 1 Cl pz 15 0.272767 1 Cl pz
12 -0.089302 1 Cl pz 17 -0.089281 1 Cl py
8 0.053952 1 Cl py 20 -0.048052 1 Cl py
14 -0.040735 1 Cl py 25 -0.036115 1 Cl pz
Vector 8 Occ=1.000000D+00 E=-3.581545D-01
MO Center= 4.0D-17, -4.2D-17, 1.9D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.551728 1 Cl py 8 -0.338770 1 Cl py
20 0.334635 1 Cl py 14 0.257563 1 Cl py
16 -0.163290 1 Cl px 7 0.100263 1 Cl px
19 -0.099039 1 Cl px 18 0.089083 1 Cl pz
11 -0.083288 1 Cl py 13 -0.076229 1 Cl px
Vector 9 Occ=1.000000D+00 E=-3.581545D-01
MO Center= -7.4D-16, -1.4D-17, 9.4D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.558377 1 Cl px 7 -0.342852 1 Cl px
19 0.338666 1 Cl px 13 0.260667 1 Cl px
17 0.164973 1 Cl py 8 -0.101296 1 Cl py
20 0.100059 1 Cl py 10 -0.084292 1 Cl px
14 0.077014 1 Cl py 23 -0.026866 1 Cl px
Vector 10 Occ=0.000000D+00 E= 2.001963D-02
MO Center= 4.4D-15, 3.4D-15, 1.1D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.812426 1 Cl s 22 -1.560728 1 Cl s
32 -0.292891 1 Cl dxx 35 -0.292793 1 Cl dyy
37 -0.288123 1 Cl dzz 4 -0.170216 1 Cl s
5 -0.108153 1 Cl s 3 -0.068590 1 Cl s
26 -0.036714 1 Cl dxx 29 -0.036534 1 Cl dyy
Vector 11 Occ=0.000000D+00 E= 6.532027D-02
MO Center= 1.6D-17, 1.7D-17, -2.3D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.377660 1 Cl pz 21 -0.558803 1 Cl pz
24 -0.206056 1 Cl py 18 -0.130266 1 Cl pz
15 -0.110804 1 Cl pz 9 0.109844 1 Cl pz
20 0.083593 1 Cl py 23 0.058457 1 Cl px
12 0.029106 1 Cl pz
Vector 12 Occ=0.000000D+00 E= 7.035722D-02
MO Center= -4.3D-15, -2.1D-15, -1.4D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.278470 1 Cl px 24 0.624680 1 Cl py
19 -0.558087 1 Cl px 20 -0.272678 1 Cl py
16 -0.112249 1 Cl px 13 -0.102547 1 Cl px
7 0.102017 1 Cl px 17 -0.054851 1 Cl py
14 -0.050106 1 Cl py 8 0.049848 1 Cl py
Vector 13 Occ=0.000000D+00 E= 7.037166D-02
MO Center= 9.3D-16, -1.9D-15, -3.2D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.261624 1 Cl py 23 -0.623057 1 Cl px
20 -0.550696 1 Cl py 19 0.271961 1 Cl px
25 0.215067 1 Cl pz 17 -0.110800 1 Cl py
14 -0.101197 1 Cl py 8 0.100679 1 Cl py
21 -0.093825 1 Cl pz 16 0.054720 1 Cl px
Vector 14 Occ=0.000000D+00 E= 3.858041D-01
MO Center= -8.0D-17, -2.1D-16, 1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.869799 1 Cl dzz 32 -0.411817 1 Cl dxx
35 -0.385340 1 Cl dyy 36 -0.383434 1 Cl dyz
31 0.217294 1 Cl dzz 26 -0.111106 1 Cl dxx
6 -0.105347 1 Cl s 34 0.105165 1 Cl dxz
29 -0.104322 1 Cl dyy 30 -0.098251 1 Cl dyz
Vector 15 Occ=0.000000D+00 E= 3.969334D-01
MO Center= -2.0D-17, -1.7D-16, -4.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.452352 1 Cl dyz 30 0.370675 1 Cl dyz
35 -0.221818 1 Cl dyy 37 0.220804 1 Cl dzz
33 0.057141 1 Cl dxy 29 -0.056613 1 Cl dyy
31 0.056354 1 Cl dzz 34 0.033800 1 Cl dxz
Vector 16 Occ=0.000000D+00 E= 3.969334D-01
MO Center= 1.8D-15, -8.1D-17, 3.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.497806 1 Cl dxz 28 0.382276 1 Cl dxz
33 -0.224707 1 Cl dxy 37 -0.063775 1 Cl dzz
32 0.061457 1 Cl dxx 27 -0.057351 1 Cl dxy
Vector 17 Occ=0.000000D+00 E= 4.210071D-01
MO Center= -3.7D-15, 7.4D-15, -4.8D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.216375 1 Cl pz 25 -1.320917 1 Cl pz
18 -1.009579 1 Cl pz 20 -0.331051 1 Cl py
9 0.214858 1 Cl pz 24 0.197297 1 Cl py
17 0.150799 1 Cl py 15 -0.112045 1 Cl pz
19 0.091170 1 Cl px 23 -0.054315 1 Cl px
Vector 18 Occ=0.000000D+00 E= 4.332842D-01
MO Center= -2.6D-14, 1.9D-13, 7.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.957792 1 Cl s 5 -3.517032 1 Cl s
32 -2.136550 1 Cl dxx 35 -2.136238 1 Cl dyy
37 -2.121475 1 Cl dzz 22 -1.571709 1 Cl s
31 -0.193227 1 Cl dzz 26 -0.178887 1 Cl dxx
29 -0.179183 1 Cl dyy 3 0.122917 1 Cl s
Vector 19 Occ=0.000000D+00 E= 4.347107D-01
MO Center= -2.1D-15, 1.1D-14, 1.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.989134 1 Cl dxy 32 0.576294 1 Cl dxx
35 -0.558756 1 Cl dyy 27 0.248124 1 Cl dxy
36 -0.207402 1 Cl dyz 26 0.144564 1 Cl dxx
29 -0.140163 1 Cl dyy 34 0.100507 1 Cl dxz
30 -0.052027 1 Cl dyz 28 0.025212 1 Cl dxz
Vector 20 Occ=0.000000D+00 E= 4.347107D-01
MO Center= 3.4D-16, -2.3D-15, -3.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.134951 1 Cl dxy 32 -0.496159 1 Cl dxx
35 0.492938 1 Cl dyy 27 0.284702 1 Cl dxy
34 0.210138 1 Cl dxz 26 -0.124461 1 Cl dxx
29 0.123654 1 Cl dyy 36 0.100743 1 Cl dyz
28 0.052713 1 Cl dxz 30 0.025271 1 Cl dyz
Vector 21 Occ=0.000000D+00 E= 4.428358D-01
MO Center= -6.3D-14, -2.9D-14, -3.5D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.991768 1 Cl px 23 -1.168141 1 Cl px
20 1.003193 1 Cl py 16 -0.935907 1 Cl px
24 -0.588360 1 Cl py 17 -0.471386 1 Cl py
7 0.196647 1 Cl px 8 0.099045 1 Cl py
13 -0.096668 1 Cl px 21 0.067896 1 Cl pz
Vector 22 Occ=0.000000D+00 E= 4.428431D-01
MO Center= 8.9D-14, -1.8D-13, -2.9D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.965538 1 Cl py 24 -1.152783 1 Cl py
19 -1.001394 1 Cl px 17 -0.923571 1 Cl py
23 0.587315 1 Cl px 16 0.470537 1 Cl px
21 0.334788 1 Cl pz 25 -0.196363 1 Cl pz
8 0.194054 1 Cl py 18 -0.157304 1 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.580229D+00
MO Center= -5.7D-16, 8.5D-16, -3.0D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.419620 1 Cl s 37 -3.874751 1 Cl dzz
32 -3.844577 1 Cl dxx 35 -3.845201 1 Cl dyy
4 -1.506103 1 Cl s 22 -0.923033 1 Cl s
26 -0.768262 1 Cl dxx 29 -0.767028 1 Cl dyy
31 -0.708533 1 Cl dzz 3 -0.210028 1 Cl s
Vector 24 Occ=0.000000D+00 E= 2.161256D+00
MO Center= -1.4D-15, -2.2D-15, 6.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.083154 1 Cl pz 15 1.943053 1 Cl pz
21 1.216582 1 Cl pz 9 -0.764869 1 Cl pz
25 -0.539868 1 Cl pz 17 0.311100 1 Cl py
14 -0.290177 1 Cl py 12 -0.251840 1 Cl pz
20 -0.181685 1 Cl py 8 0.114226 1 Cl py
Vector 25 Occ=0.000000D+00 E= 2.205136D+00
MO Center= 3.6D-15, -6.3D-15, 1.4D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.865937 1 Cl px 13 1.746078 1 Cl px
19 1.081153 1 Cl px 17 -0.965336 1 Cl py
14 0.903327 1 Cl py 7 -0.687563 1 Cl px
20 0.559331 1 Cl py 23 -0.478951 1 Cl px
8 -0.355708 1 Cl py 24 -0.247784 1 Cl py
Vector 26 Occ=0.000000D+00 E= 2.205137D+00
MO Center= -5.5D-15, 2.5D-15, 2.5D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.841217 1 Cl py 14 1.722945 1 Cl py
20 1.066833 1 Cl py 16 0.963959 1 Cl px
13 -0.902038 1 Cl px 8 -0.678454 1 Cl py
19 -0.558534 1 Cl px 24 -0.472610 1 Cl py
7 0.355201 1 Cl px 18 -0.314464 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 2.261735D+00
MO Center= -7.6D-16, -5.0D-15, -3.3D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.106643 1 Cl dzz 37 -0.541365 1 Cl dzz
26 -0.503959 1 Cl dxx 32 0.488622 1 Cl dxx
30 -0.481861 1 Cl dyz 29 -0.470685 1 Cl dyy
35 0.467343 1 Cl dyy 6 -0.338182 1 Cl s
36 0.308152 1 Cl dyz 28 0.132161 1 Cl dxz
Vector 28 Occ=0.000000D+00 E= 2.272523D+00
MO Center= -4.8D-16, 5.3D-15, -2.5D-14, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.727448 1 Cl dyz 36 -1.103043 1 Cl dyz
28 0.639012 1 Cl dxz 34 -0.408034 1 Cl dxz
29 -0.263272 1 Cl dyy 31 0.237497 1 Cl dzz
35 0.168110 1 Cl dyy 37 -0.151651 1 Cl dzz
26 0.025775 1 Cl dxx
Vector 29 Occ=0.000000D+00 E= 2.272523D+00
MO Center= 5.1D-16, 1.8D-15, -1.5D-14, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.770474 1 Cl dxz 34 -1.130517 1 Cl dxz
30 -0.587733 1 Cl dyz 36 0.375291 1 Cl dyz
27 -0.290484 1 Cl dxy 33 0.185485 1 Cl dxy
31 -0.164228 1 Cl dzz 37 0.104866 1 Cl dzz
29 0.091434 1 Cl dyy 26 0.072793 1 Cl dxx
Vector 30 Occ=0.000000D+00 E= 2.308394D+00
MO Center= 2.9D-15, -4.3D-15, -7.7D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.294907 1 Cl dxy 33 -0.823254 1 Cl dxy
26 0.697988 1 Cl dxx 29 -0.676158 1 Cl dyy
32 -0.443755 1 Cl dxx 35 0.429876 1 Cl dyy
30 -0.254993 1 Cl dyz 36 0.162115 1 Cl dyz
28 0.136202 1 Cl dxz 34 -0.086592 1 Cl dxz
Vector 31 Occ=0.000000D+00 E= 2.308394D+00
MO Center= 2.6D-15, 6.5D-15, 8.7D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.374020 1 Cl dxy 33 -0.873551 1 Cl dxy
26 -0.649878 1 Cl dxx 29 0.644988 1 Cl dyy
32 0.413168 1 Cl dxx 35 -0.410060 1 Cl dyy
28 0.258433 1 Cl dxz 34 -0.164302 1 Cl dxz
30 0.136365 1 Cl dyz 36 -0.086696 1 Cl dyz
Vector 32 Occ=0.000000D+00 E= 4.333024D+00
MO Center= 1.0D-16, -8.6D-17, 6.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.696072 1 Cl s 6 7.160768 1 Cl s
4 -3.530741 1 Cl s 32 -3.336801 1 Cl dxx
35 -3.336958 1 Cl dyy 37 -3.344398 1 Cl dzz
26 -3.098804 1 Cl dxx 29 -3.098634 1 Cl dyy
31 -3.090597 1 Cl dzz 22 -0.514040 1 Cl s
Vector 33 Occ=0.000000D+00 E= 1.417437D+01
MO Center= 1.2D-18, 5.2D-17, -2.0D-17, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.107233 1 Cl s 3 -3.138177 1 Cl s
6 3.097115 1 Cl s 26 -2.483523 1 Cl dxx
29 -2.483496 1 Cl dyy 31 -2.482186 1 Cl dzz
32 -1.520257 1 Cl dxx 35 -1.520269 1 Cl dyy
37 -1.520826 1 Cl dzz 4 1.489312 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.566967D+01
MO Center= -2.8D-18, 5.0D-17, -2.3D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.394733 1 Cl pz 9 3.359520 1 Cl pz
15 -2.375910 1 Cl pz 18 1.220936 1 Cl pz
21 -0.566099 1 Cl pz 11 -0.506968 1 Cl py
8 -0.501710 1 Cl py 14 0.354818 1 Cl py
25 0.250682 1 Cl pz 17 -0.182334 1 Cl py
Vector 35 Occ=0.000000D+00 E= 2.570888D+01
MO Center= -4.5D-17, -2.0D-16, -2.7D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.046940 1 Cl px 7 3.015491 1 Cl px
13 -2.132521 1 Cl px 11 1.582608 1 Cl py
8 1.566272 1 Cl py 14 -1.107650 1 Cl py
16 1.095378 1 Cl px 17 0.568949 1 Cl py
19 -0.507610 1 Cl px 20 -0.263657 1 Cl py
Vector 36 Occ=0.000000D+00 E= 2.570888D+01
MO Center= 1.3D-16, -1.6D-16, -3.0D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.006536 1 Cl py 8 2.975504 1 Cl py
14 -2.104242 1 Cl py 10 -1.580427 1 Cl px
7 -1.564114 1 Cl px 13 1.106124 1 Cl px
17 1.080853 1 Cl py 16 -0.568165 1 Cl px
12 0.513733 1 Cl pz 9 0.508431 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.209570D+02
MO Center= -4.7D-18, -6.1D-18, -8.3D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.977864 1 Cl s 3 -1.760412 1 Cl s
1 -1.555039 1 Cl s 5 1.147975 1 Cl s
4 0.809107 1 Cl s 6 0.696823 1 Cl s
26 -0.590064 1 Cl dxx 29 -0.590064 1 Cl dyy
31 -0.590057 1 Cl dzz 32 -0.339044 1 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016000D+02
MO Center= 5.0D-18, -3.2D-18, -6.5D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653938 1 Cl s 1 0.411649 1 Cl s
Vector 2 Occ=1.000000D+00 E=-9.510509D+00
MO Center= -1.2D-16, -3.8D-17, 1.2D-17, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.613295 1 Cl s 3 0.500657 1 Cl s
2 -0.327305 1 Cl s 1 -0.121783 1 Cl s
Vector 3 Occ=1.000000D+00 E=-7.270554D+00
MO Center= -4.6D-18, -4.1D-17, -1.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.218984 1 Cl pz 12 0.329684 1 Cl pz
8 -0.182042 1 Cl py 15 0.052868 1 Cl pz
7 0.049929 1 Cl px 11 -0.049235 1 Cl py
Vector 4 Occ=1.000000D+00 E=-7.265193D+00
MO Center= 5.1D-17, -4.0D-17, -1.6D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.109669 1 Cl px 8 0.539241 1 Cl py
10 0.299977 1 Cl px 11 0.145773 1 Cl py
13 0.046482 1 Cl px 9 0.035078 1 Cl pz
Vector 5 Occ=1.000000D+00 E=-7.265193D+00
MO Center= 4.4D-17, 8.3D-18, -3.7D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.095179 1 Cl py 7 -0.538067 1 Cl px
11 0.296060 1 Cl py 9 0.185592 1 Cl pz
10 -0.145455 1 Cl px 12 0.050171 1 Cl pz
14 0.045875 1 Cl py
Vector 6 Occ=1.000000D+00 E=-7.976108D-01
MO Center= 6.0D-16, 5.4D-17, 2.1D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719423 1 Cl s 4 -0.410750 1 Cl s
6 0.366630 1 Cl s 3 -0.230259 1 Cl s
2 0.112024 1 Cl s 32 0.058763 1 Cl dxx
35 0.058496 1 Cl dyy 37 0.045867 1 Cl dzz
1 0.039010 1 Cl s 22 0.026879 1 Cl s
Vector 7 Occ=1.000000D+00 E=-3.421015D-01
MO Center= -2.9D-16, -2.2D-16, 8.7D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.484652 1 Cl px 19 0.308382 1 Cl px
17 0.304147 1 Cl py 7 -0.299738 1 Cl px
13 0.228495 1 Cl px 20 0.193527 1 Cl py
8 -0.188103 1 Cl py 14 0.143394 1 Cl py
10 -0.073395 1 Cl px 11 -0.046060 1 Cl py
Vector 8 Occ=1.000000D+00 E=-3.421015D-01
MO Center= -1.8D-17, -1.5D-16, 3.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.477908 1 Cl py 16 -0.304338 1 Cl px
20 0.304091 1 Cl py 8 -0.295567 1 Cl py
14 0.225316 1 Cl py 19 -0.193649 1 Cl px
7 0.188221 1 Cl px 13 -0.143484 1 Cl px
18 0.083836 1 Cl pz 11 -0.072374 1 Cl py
Vector 9 Occ=0.000000D+00 E=-2.516800D-01
MO Center= -1.5D-16, 1.4D-16, -8.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.543490 1 Cl pz 21 0.389237 1 Cl pz
9 -0.337005 1 Cl pz 15 0.251495 1 Cl pz
12 -0.081906 1 Cl pz 17 -0.081164 1 Cl py
20 -0.058128 1 Cl py 8 0.050328 1 Cl py
14 -0.037558 1 Cl py
Vector 10 Occ=0.000000D+00 E= 2.275518D-02
MO Center= 7.8D-15, 3.9D-15, -2.1D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.900065 1 Cl s 22 -1.577734 1 Cl s
37 -0.309371 1 Cl dzz 32 -0.306446 1 Cl dxx
35 -0.306506 1 Cl dyy 4 -0.167842 1 Cl s
5 -0.147952 1 Cl s 3 -0.068886 1 Cl s
31 -0.034249 1 Cl dzz 26 -0.033535 1 Cl dxx
Vector 11 Occ=0.000000D+00 E= 7.101108D-02
MO Center= -6.4D-15, 1.7D-15, 4.9D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.377682 1 Cl px 19 -0.611174 1 Cl px
24 -0.364641 1 Cl py 20 0.161771 1 Cl py
16 -0.121949 1 Cl px 7 0.111265 1 Cl px
13 -0.111248 1 Cl px 25 -0.108472 1 Cl pz
21 0.048072 1 Cl pz 17 0.032279 1 Cl py
Vector 12 Occ=0.000000D+00 E= 7.101154D-02
MO Center= -1.1D-15, -4.0D-15, -5.5D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.365867 1 Cl py 20 -0.605929 1 Cl py
23 0.376349 1 Cl px 25 0.188414 1 Cl pz
19 -0.166956 1 Cl px 17 -0.120904 1 Cl py
8 0.110311 1 Cl py 14 -0.110294 1 Cl py
21 -0.083582 1 Cl pz 16 -0.033314 1 Cl px
Vector 13 Occ=0.000000D+00 E= 7.146250D-02
MO Center= 8.8D-17, -3.0D-16, 1.9D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.425379 1 Cl pz 21 -0.659999 1 Cl pz
24 -0.212094 1 Cl py 18 -0.136079 1 Cl pz
9 0.122488 1 Cl pz 15 -0.119048 1 Cl pz
20 0.098222 1 Cl py 23 0.056141 1 Cl px
12 0.031931 1 Cl pz 19 -0.026042 1 Cl px
Vector 14 Occ=0.000000D+00 E= 4.416343D-01
MO Center= -8.1D-15, -8.8D-15, -9.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.699241 1 Cl dxx 35 -0.681531 1 Cl dyy
33 0.601952 1 Cl dxy 36 -0.228214 1 Cl dyz
26 0.174800 1 Cl dxx 29 -0.170373 1 Cl dyy
27 0.150480 1 Cl dxy 30 -0.057050 1 Cl dyz
34 0.032614 1 Cl dxz
Vector 15 Occ=0.000000D+00 E= 4.416343D-01
MO Center= -1.5D-15, -1.5D-14, -2.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.380688 1 Cl dxy 27 0.345153 1 Cl dxy
35 0.302050 1 Cl dyy 32 -0.299837 1 Cl dxx
34 0.230753 1 Cl dxz 29 0.075508 1 Cl dyy
26 -0.074955 1 Cl dxx 28 0.057685 1 Cl dxz
36 0.033664 1 Cl dyz
Vector 16 Occ=0.000000D+00 E= 4.418871D-01
MO Center= -3.6D-14, -9.5D-14, 1.8D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.880824 1 Cl s 5 -3.465992 1 Cl s
32 -2.201722 1 Cl dxx 35 -2.197116 1 Cl dyy
37 -1.978758 1 Cl dzz 22 -1.536733 1 Cl s
26 -0.204409 1 Cl dxx 29 -0.203293 1 Cl dyy
31 -0.150372 1 Cl dzz 3 0.121881 1 Cl s
Vector 17 Occ=0.000000D+00 E= 4.459295D-01
MO Center= -1.7D-14, 2.1D-14, -1.7D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.380860 1 Cl dxz 36 0.603400 1 Cl dyz
28 0.341968 1 Cl dxz 33 -0.181081 1 Cl dxy
30 0.149431 1 Cl dyz 35 -0.090878 1 Cl dyy
32 0.056502 1 Cl dxx 27 -0.044845 1 Cl dxy
37 0.034376 1 Cl dzz
Vector 18 Occ=0.000000D+00 E= 4.459295D-01
MO Center= -1.7D-14, 4.2D-14, -6.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.327731 1 Cl dyz 34 -0.597092 1 Cl dxz
30 0.328811 1 Cl dyz 37 0.228212 1 Cl dzz
35 -0.203372 1 Cl dyy 28 -0.147869 1 Cl dxz
33 0.146344 1 Cl dxy 31 0.056516 1 Cl dzz
29 -0.050365 1 Cl dyy 27 0.036242 1 Cl dxy
Vector 19 Occ=0.000000D+00 E= 4.470937D-01
MO Center= 2.5D-14, -8.0D-15, 1.1D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.083292 1 Cl px 23 -1.218506 1 Cl px
16 -0.988382 1 Cl px 20 -0.763752 1 Cl py
24 0.446714 1 Cl py 17 0.362351 1 Cl py
7 0.207314 1 Cl px 21 -0.198679 1 Cl pz
25 0.116210 1 Cl pz 13 -0.100361 1 Cl px
Vector 20 Occ=0.000000D+00 E= 4.470941D-01
MO Center= 4.2D-14, 6.4D-14, 1.4D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.066773 1 Cl py 24 -1.208845 1 Cl py
17 -0.980544 1 Cl py 19 0.784084 1 Cl px
23 -0.458607 1 Cl px 16 -0.371995 1 Cl px
21 0.276696 1 Cl pz 8 0.205670 1 Cl py
25 -0.161837 1 Cl pz 18 -0.131276 1 Cl pz
Vector 21 Occ=0.000000D+00 E= 4.490098D-01
MO Center= 1.7D-14, 1.2D-15, -2.0D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.189364 1 Cl pz 25 -1.274647 1 Cl pz
18 -1.066740 1 Cl pz 20 -0.326858 1 Cl py
9 0.226603 1 Cl pz 24 0.190296 1 Cl py
17 0.159259 1 Cl py 15 -0.107333 1 Cl pz
19 0.088955 1 Cl px 23 -0.051786 1 Cl px
Vector 22 Occ=0.000000D+00 E= 4.537500D-01
MO Center= -4.1D-15, -4.7D-15, -1.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.565020 1 Cl s 37 -1.216909 1 Cl dzz
5 -0.610651 1 Cl s 36 0.379796 1 Cl dyz
22 -0.267379 1 Cl s 31 -0.242071 1 Cl dzz
34 -0.104168 1 Cl dxz 30 0.093860 1 Cl dyz
26 0.071654 1 Cl dxx 29 0.065172 1 Cl dyy
Vector 23 Occ=0.000000D+00 E= 1.597678D+00
MO Center= 3.3D-15, 2.1D-15, 4.3D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.373386 1 Cl s 32 -3.847624 1 Cl dxx
35 -3.847658 1 Cl dyy 37 -3.849299 1 Cl dzz
4 -1.514508 1 Cl s 22 -0.915847 1 Cl s
26 -0.757102 1 Cl dxx 29 -0.756986 1 Cl dyy
31 -0.751486 1 Cl dzz 3 -0.212607 1 Cl s
Vector 24 Occ=0.000000D+00 E= 2.213620D+00
MO Center= -2.6D-15, 4.6D-16, -5.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.069285 1 Cl pz 15 1.944495 1 Cl pz
21 1.195295 1 Cl pz 9 -0.767859 1 Cl pz
25 -0.529331 1 Cl pz 17 0.309072 1 Cl py
14 -0.290433 1 Cl py 12 -0.251529 1 Cl pz
20 -0.178531 1 Cl py 8 0.114689 1 Cl py
Vector 25 Occ=0.000000D+00 E= 2.214335D+00
MO Center= 4.2D-15, 4.1D-15, -1.0D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.989404 1 Cl px 13 1.863047 1 Cl px
19 1.150269 1 Cl px 7 -0.733666 1 Cl px
17 0.649015 1 Cl py 14 -0.607793 1 Cl py
23 -0.509485 1 Cl px 20 -0.375259 1 Cl py
10 -0.241216 1 Cl px 8 0.239348 1 Cl py
Vector 26 Occ=0.000000D+00 E= 2.214335D+00
MO Center= -1.5D-16, -7.6D-15, 2.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.973212 1 Cl py 14 1.847883 1 Cl py
20 1.140907 1 Cl py 8 -0.727694 1 Cl py
16 -0.667741 1 Cl px 13 0.625329 1 Cl px
24 -0.505338 1 Cl py 19 0.386086 1 Cl px
18 -0.267281 1 Cl pz 15 0.250305 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 2.306009D+00
MO Center= 2.2D-15, 3.4D-16, 4.3D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.709866 1 Cl dxz 34 -1.083585 1 Cl dxz
30 0.797832 1 Cl dyz 36 -0.505606 1 Cl dyz
27 -0.222055 1 Cl dxy 33 0.140722 1 Cl dxy
29 -0.120270 1 Cl dyy 35 0.076218 1 Cl dyy
26 0.069951 1 Cl dxx 31 0.050319 1 Cl dzz
Vector 28 Occ=0.000000D+00 E= 2.306009D+00
MO Center= 2.8D-16, -7.8D-16, 2.9D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.643146 1 Cl dyz 36 -1.041302 1 Cl dyz
28 -0.791628 1 Cl dxz 34 0.501675 1 Cl dxz
31 0.284636 1 Cl dzz 29 -0.251734 1 Cl dyy
27 0.189006 1 Cl dxy 37 -0.180381 1 Cl dzz
35 0.159530 1 Cl dyy 33 -0.119778 1 Cl dxy
Vector 29 Occ=0.000000D+00 E= 2.306737D+00
MO Center= 9.4D-16, -5.1D-16, 5.5D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.071052 1 Cl dzz 37 -0.658185 1 Cl dzz
26 -0.542876 1 Cl dxx 29 -0.509533 1 Cl dyy
30 -0.482855 1 Cl dyz 32 0.363959 1 Cl dxx
35 0.342842 1 Cl dyy 36 0.305805 1 Cl dyz
28 0.132433 1 Cl dxz 34 -0.083874 1 Cl dxz
Vector 30 Occ=0.000000D+00 E= 2.312404D+00
MO Center= -7.8D-15, -2.2D-15, -5.9D-18, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.878958 1 Cl dxx 29 -0.856775 1 Cl dyy
27 0.743745 1 Cl dxy 32 -0.558325 1 Cl dxx
35 0.544235 1 Cl dyy 33 -0.472437 1 Cl dxy
30 -0.286364 1 Cl dyz 36 0.181902 1 Cl dyz
28 0.039066 1 Cl dxz
Vector 31 Occ=0.000000D+00 E= 2.312404D+00
MO Center= -8.9D-16, 4.5D-15, 7.1D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.735628 1 Cl dxy 33 -1.102494 1 Cl dxy
29 0.373288 1 Cl dyy 26 -0.370375 1 Cl dxx
28 0.289538 1 Cl dxz 35 -0.237117 1 Cl dyy
32 0.235267 1 Cl dxx 34 -0.183919 1 Cl dxz
30 0.040402 1 Cl dyz 36 -0.025664 1 Cl dyz
Vector 32 Occ=0.000000D+00 E= 4.354596D+00
MO Center= -8.0D-17, 2.7D-17, 4.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.695757 1 Cl s 6 7.137870 1 Cl s
4 -3.529318 1 Cl s 32 -3.330359 1 Cl dxx
35 -3.330375 1 Cl dyy 37 -3.331154 1 Cl dzz
26 -3.094375 1 Cl dxx 29 -3.094311 1 Cl dyy
31 -3.091296 1 Cl dzz 22 -0.512151 1 Cl s
Vector 33 Occ=0.000000D+00 E= 1.419144D+01
MO Center= 1.7D-17, 2.1D-16, 1.8D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.109511 1 Cl s 3 -3.137739 1 Cl s
6 3.096325 1 Cl s 26 -2.483803 1 Cl dxx
29 -2.483826 1 Cl dyy 31 -2.484912 1 Cl dzz
32 -1.520356 1 Cl dxx 35 -1.520352 1 Cl dyy
37 -1.520157 1 Cl dzz 4 1.488630 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.570146D+01
MO Center= 1.2D-17, 5.2D-17, -5.4D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.394899 1 Cl pz 9 3.360134 1 Cl pz
15 -2.376875 1 Cl pz 18 1.220689 1 Cl pz
21 -0.565647 1 Cl pz 11 -0.506993 1 Cl py
8 -0.501801 1 Cl py 14 0.354961 1 Cl py
25 0.250451 1 Cl pz 17 -0.182297 1 Cl py
Vector 35 Occ=0.000000D+00 E= 2.571470D+01
MO Center= 3.4D-16, -6.8D-17, -1.5D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.369298 1 Cl px 7 3.334626 1 Cl px
13 -2.358379 1 Cl px 16 1.211226 1 Cl px
11 -0.628698 1 Cl py 8 -0.622229 1 Cl py
19 -0.561228 1 Cl px 14 0.440065 1 Cl py
23 0.248494 1 Cl px 12 -0.231901 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.571470D+01
MO Center= -7.3D-17, -7.1D-16, -7.8D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.338999 1 Cl py 8 3.304639 1 Cl py
14 -2.337171 1 Cl py 17 1.200334 1 Cl py
10 0.655517 1 Cl px 7 0.648771 1 Cl px
20 -0.556181 1 Cl py 12 0.471794 1 Cl pz
9 0.466939 1 Cl pz 13 -0.458837 1 Cl px
Vector 37 Occ=0.000000D+00 E= 2.209633D+02
MO Center= -7.8D-18, 1.9D-19, -6.3D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.977873 1 Cl s 3 -1.760424 1 Cl s
1 -1.555034 1 Cl s 5 1.148018 1 Cl s
4 0.809117 1 Cl s 6 0.696820 1 Cl s
26 -0.590080 1 Cl dxx 29 -0.590080 1 Cl dyy
31 -0.590093 1 Cl dzz 32 -0.339047 1 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 8 7 10
overlap 1.000 1.000 1.000 0.929 0.929 0.999 0.996 0.962 0.962 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 11 12 22 18 17 21 16 14 15
overlap 0.997 0.752 0.752 0.985 0.909 0.909 0.998 0.986 0.954 0.954
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 19 23 24 26 25 29 28 27 30
overlap 0.735 0.735 0.999 1.000 0.718 0.718 0.999 0.711 0.711 0.939
alpha 31 32 33 34 35 36 37
beta 31 32 33 34 35 36 37
overlap 0.939 1.000 1.000 1.000 0.783 0.783 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
Task times cpu: 1.9s wall: 1.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:we18535
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
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 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 1.750
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 = 38.485 angstrom**2
molecular volume = 22.449 angstrom**3
G(cav/disp) = 1.052 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 : 17
Alpha electrons : 9
Beta electrons : 8
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: 37
number of shells: 15
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.
--- ---------- --------- --------- ---------
Cl 1.00 88 7.0 590
Grid pruning is: on
Number of quadrature shells: 88
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: ecb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:we18535
Time after variat. SCF: 1.9
Time prior to 1st pass: 1.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256626
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -460.1685435426 -4.60D+02 4.69D-08 1.74D-12 2.2
5.89D-08 2.53D-12
d= 0,ls=0.0,diis 2 -460.1685435426 -1.02D-12 1.69D-08 2.05D-13 2.5
9.78D-09 7.54D-14
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256002
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -460.1711956383 -2.65D-03 3.47D-04 1.00D-04 2.9
2.57D-04 7.34D-05
d= 0,ls=0.0,diis 2 -460.1712754772 -7.98D-05 8.18D-05 4.45D-06 3.2
3.77D-05 1.20D-06
d= 0,ls=0.0,diis 3 -460.1712770270 -1.55D-06 1.85D-05 1.24D-06 3.6
2.74D-05 1.40D-06
d= 0,ls=0.0,diis 4 -460.1712776499 -6.23D-07 4.37D-06 1.67D-08 3.9
2.42D-05 2.08D-08
d= 0,ls=0.0,diis 5 -460.1712778265 -1.77D-07 3.43D-06 1.11D-08 4.3
2.39D-05 1.75D-08
d= 0,ls=0.0,diis 6 -460.1712779971 -1.71D-07 1.05D-05 1.08D-08 4.7
7.37D-05 1.73D-08
d= 0,ls=0.0,diis 7 -460.1712785179 -5.21D-07 2.37D-04 1.04D-08 5.0
1.66D-03 1.67D-08
d= 0,ls=0.0,diis 8 -460.1712876156 -9.10D-06 1.41D-06 2.15D-07 5.4
8.91D-06 5.17D-08
d= 0,ls=0.0,diis 9 -460.1712875893 2.64D-08 3.05D-04 1.95D-07 5.7
2.07D-03 4.77D-08
d= 0,ls=0.0,diis 10 -460.1712905842 -2.99D-06 7.28D-05 2.71D-06 6.1
4.79D-04 5.92D-07
d= 0,ls=0.0,diis 11 -460.1712911824 -5.98D-07 5.87D-05 1.08D-06 6.5
3.53D-04 2.36D-07
d= 0,ls=0.0,diis 12 -460.1712919670 -7.85D-07 1.92D-05 5.05D-09 6.8
1.32D-04 1.15D-09
d= 0,ls=0.0,diis 13 -460.1712919901 -2.31D-08 3.38D-06 3.25D-09 7.2
1.86D-05 7.07D-10
d= 0,ls=0.0,diis 14 -460.1712919921 -1.96D-09 3.73D-07 1.40D-10 7.5
2.79D-07 3.11D-11
Total DFT energy = -460.171291992062
One electron energy = -634.866058512440
Coulomb energy = 202.884884851059
Exchange-Corr. energy = -28.192951423573
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.002833092892
Numeric. integr. density = 17.000000001101
Total iterative time = 5.6s
COSMO solvation results
-----------------------
gas phase energy = -460.1685435426
sol phase energy = -460.1712919921
(electrostatic) solvation energy = 0.0027484495 ( 1.72 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016083D+02
MO Center= -1.8D-19, 5.5D-18, -1.5D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653941 1 Cl s 1 0.411619 1 Cl s
Vector 2 Occ=1.000000D+00 E=-9.518490D+00
MO Center= -1.9D-17, -6.3D-17, -4.7D-17, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612291 1 Cl s 3 0.501419 1 Cl s
2 -0.327395 1 Cl s 1 -0.121807 1 Cl s
Vector 3 Occ=1.000000D+00 E=-7.293882D+00
MO Center= 8.8D-18, 1.0D-17, 4.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233500 1 Cl pz 12 0.333536 1 Cl pz
15 0.053022 1 Cl pz
Vector 4 Occ=1.000000D+00 E=-7.270661D+00
MO Center= 1.9D-16, 1.9D-17, 3.5D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.188571 1 Cl px 8 0.332211 1 Cl py
10 0.321246 1 Cl px 11 0.089790 1 Cl py
13 0.049823 1 Cl px
Vector 5 Occ=1.000000D+00 E=-7.270661D+00
MO Center= 5.2D-18, 4.4D-17, 3.4D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.188572 1 Cl py 7 -0.332211 1 Cl px
11 0.321246 1 Cl py 10 -0.089790 1 Cl px
14 0.049823 1 Cl py
Vector 6 Occ=1.000000D+00 E=-8.519997D-01
MO Center= 3.6D-16, -2.5D-15, 1.8D-15, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.748690 1 Cl s 4 -0.419896 1 Cl s
6 0.343195 1 Cl s 3 -0.229159 1 Cl s
2 0.112247 1 Cl s 37 0.080613 1 Cl dzz
32 0.046680 1 Cl dxx 35 0.046680 1 Cl dyy
1 0.039146 1 Cl s
Vector 7 Occ=1.000000D+00 E=-4.088897D-01
MO Center= -4.6D-16, -1.0D-15, -1.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.608393 1 Cl pz 9 -0.367510 1 Cl pz
21 0.318020 1 Cl pz 15 0.278442 1 Cl pz
12 -0.090883 1 Cl pz 25 -0.035139 1 Cl pz
Vector 8 Occ=1.000000D+00 E=-3.614038D-01
MO Center= 8.9D-16, -5.8D-16, 4.7D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.558771 1 Cl px 7 -0.343380 1 Cl px
19 0.342915 1 Cl px 13 0.260859 1 Cl px
17 0.157811 1 Cl py 8 -0.096979 1 Cl py
20 0.096848 1 Cl py 10 -0.084417 1 Cl px
14 0.073673 1 Cl py 23 -0.027726 1 Cl px
Vector 9 Occ=1.000000D+00 E=-3.614034D-01
MO Center= -1.2D-15, 1.9D-15, 5.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.558771 1 Cl py 8 -0.343380 1 Cl py
20 0.342915 1 Cl py 14 0.260859 1 Cl py
16 -0.157811 1 Cl px 7 0.096979 1 Cl px
19 -0.096848 1 Cl px 11 -0.084417 1 Cl py
13 -0.073673 1 Cl px 24 -0.027726 1 Cl py
Vector 10 Occ=0.000000D+00 E= 1.988328D-02
MO Center= 3.5D-15, -1.1D-14, 8.7D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.810204 1 Cl s 22 -1.560260 1 Cl s
32 -0.295637 1 Cl dxx 35 -0.295637 1 Cl dyy
37 -0.281344 1 Cl dzz 4 -0.170102 1 Cl s
5 -0.107521 1 Cl s 3 -0.068523 1 Cl s
26 -0.036875 1 Cl dxx 29 -0.036875 1 Cl dyy
Vector 11 Occ=0.000000D+00 E= 6.815536D-02
MO Center= -2.4D-15, 1.2D-14, -7.0D-19, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.392152 1 Cl py 20 -0.602234 1 Cl py
23 -0.274066 1 Cl px 17 -0.127339 1 Cl py
19 0.118559 1 Cl px 8 0.112312 1 Cl py
14 -0.112093 1 Cl py 11 0.029599 1 Cl py
16 0.025069 1 Cl px
Vector 12 Occ=0.000000D+00 E= 6.815548D-02
MO Center= -2.8D-15, -5.6D-16, 1.3D-17, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.392152 1 Cl px 19 -0.602234 1 Cl px
24 0.274066 1 Cl py 16 -0.127339 1 Cl px
20 -0.118559 1 Cl py 7 0.112312 1 Cl px
13 -0.112093 1 Cl px 10 0.029599 1 Cl px
17 -0.025069 1 Cl py
Vector 13 Occ=0.000000D+00 E= 6.954929D-02
MO Center= 2.3D-17, 2.6D-17, -8.7D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.403548 1 Cl pz 21 -0.580666 1 Cl pz
18 -0.121473 1 Cl pz 15 -0.111999 1 Cl pz
9 0.109176 1 Cl pz 12 0.029127 1 Cl pz
Vector 14 Occ=0.000000D+00 E= 3.885865D-01
MO Center= 1.0D-15, 8.6D-16, 2.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.107067 1 Cl dzz 6 1.015113 1 Cl s
5 -0.368208 1 Cl s 31 -0.243109 1 Cl dzz
32 0.197821 1 Cl dxx 35 0.197817 1 Cl dyy
22 -0.190355 1 Cl s 26 0.095318 1 Cl dxx
29 0.095317 1 Cl dyy
Vector 15 Occ=0.000000D+00 E= 3.983201D-01
MO Center= 3.0D-15, 8.4D-16, -4.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.461419 1 Cl dxz 36 0.413652 1 Cl dyz
28 0.374599 1 Cl dxz 30 0.106029 1 Cl dyz
Vector 16 Occ=0.000000D+00 E= 3.983204D-01
MO Center= -2.0D-15, 6.9D-15, -9.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.461421 1 Cl dyz 34 -0.413652 1 Cl dxz
30 0.374599 1 Cl dyz 28 -0.106030 1 Cl dxz
Vector 17 Occ=0.000000D+00 E= 4.287331D-01
MO Center= -1.1D-15, -7.2D-15, 5.3D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.239207 1 Cl pz 25 -1.326811 1 Cl pz
18 -1.017648 1 Cl pz 9 0.217200 1 Cl pz
15 -0.114772 1 Cl pz 12 0.042222 1 Cl pz
Vector 18 Occ=0.000000D+00 E= 4.299303D-01
MO Center= -9.4D-15, 2.0D-14, -4.5D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.762309 1 Cl dxx 35 -0.762262 1 Cl dyy
26 0.190158 1 Cl dxx 29 -0.190154 1 Cl dyy
Vector 19 Occ=0.000000D+00 E= 4.300943D-01
MO Center= -4.4D-15, -7.3D-15, -1.6D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.524500 1 Cl dxy 27 0.380423 1 Cl dxy
Vector 20 Occ=0.000000D+00 E= 4.336607D-01
MO Center= 2.9D-13, -1.0D-13, -5.6D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.900152 1 Cl s 5 -3.497300 1 Cl s
32 -2.167416 1 Cl dxx 35 -2.167434 1 Cl dyy
37 -2.019016 1 Cl dzz 22 -1.560676 1 Cl s
26 -0.191004 1 Cl dxx 29 -0.191008 1 Cl dyy
31 -0.166840 1 Cl dzz 3 0.123165 1 Cl s
Vector 21 Occ=0.000000D+00 E= 4.385904D-01
MO Center= -1.5D-13, -1.0D-13, 2.7D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.929769 1 Cl px 23 -1.135143 1 Cl px
20 1.123411 1 Cl py 16 -0.907081 1 Cl px
24 -0.660821 1 Cl py 17 -0.528055 1 Cl py
7 0.190441 1 Cl px 8 0.110865 1 Cl py
13 -0.093233 1 Cl px 14 -0.054276 1 Cl py
Vector 22 Occ=0.000000D+00 E= 4.385904D-01
MO Center= -1.2D-13, 1.9D-13, 1.7D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.929770 1 Cl py 24 -1.135143 1 Cl py
19 -1.123411 1 Cl px 17 -0.907081 1 Cl py
23 0.660821 1 Cl px 16 0.528055 1 Cl px
8 0.190441 1 Cl py 7 -0.110865 1 Cl px
14 -0.093233 1 Cl py 13 0.054276 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.579945D+00
MO Center= 1.5D-15, -4.3D-15, 1.5D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.420353 1 Cl s 37 -3.875127 1 Cl dzz
32 -3.844960 1 Cl dxx 35 -3.844960 1 Cl dyy
4 -1.505845 1 Cl s 22 -0.923133 1 Cl s
26 -0.765994 1 Cl dxx 29 -0.765994 1 Cl dyy
31 -0.711092 1 Cl dzz 3 -0.210098 1 Cl s
Vector 24 Occ=0.000000D+00 E= 2.164586D+00
MO Center= 1.9D-15, -4.5D-15, -5.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.109454 1 Cl pz 15 1.965640 1 Cl pz
21 1.232554 1 Cl pz 9 -0.773145 1 Cl pz
25 -0.546521 1 Cl pz 12 -0.254463 1 Cl pz
Vector 25 Occ=0.000000D+00 E= 2.202310D+00
MO Center= -3.2D-15, -6.3D-15, 1.3D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.021260 1 Cl px 13 1.891958 1 Cl px
19 1.171064 1 Cl px 7 -0.745179 1 Cl px
17 -0.575292 1 Cl py 14 0.538490 1 Cl py
23 -0.518993 1 Cl px 20 0.333309 1 Cl py
10 -0.245318 1 Cl px 8 -0.212093 1 Cl py
Vector 26 Occ=0.000000D+00 E= 2.202310D+00
MO Center= 8.2D-16, -3.6D-15, -5.7D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -2.021260 1 Cl py 14 1.891959 1 Cl py
20 1.171064 1 Cl py 8 -0.745180 1 Cl py
16 0.575292 1 Cl px 13 -0.538491 1 Cl px
24 -0.518993 1 Cl py 19 -0.333309 1 Cl px
11 -0.245318 1 Cl py 7 0.212094 1 Cl px
Vector 27 Occ=0.000000D+00 E= 2.262945D+00
MO Center= -1.1D-15, 6.8D-15, 4.8D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.144841 1 Cl dzz 37 -0.573923 1 Cl dzz
26 -0.506941 1 Cl dxx 29 -0.506936 1 Cl dyy
32 0.484367 1 Cl dxx 35 0.484364 1 Cl dyy
6 -0.325915 1 Cl s 5 -0.080348 1 Cl s
4 0.071588 1 Cl s 22 0.026197 1 Cl s
Vector 28 Occ=0.000000D+00 E= 2.272708D+00
MO Center= -6.8D-16, -1.9D-16, -1.3D-14, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.837734 1 Cl dxz 34 -1.174747 1 Cl dxz
30 0.516971 1 Cl dyz 36 -0.330467 1 Cl dyz
Vector 29 Occ=0.000000D+00 E= 2.272708D+00
MO Center= -1.3D-15, 4.7D-15, 5.5D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.837736 1 Cl dyz 36 -1.174747 1 Cl dyz
28 -0.516971 1 Cl dxz 34 0.330467 1 Cl dxz
Vector 30 Occ=0.000000D+00 E= 2.305055D+00
MO Center= -1.9D-16, 1.3D-15, 1.3D-19, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.955438 1 Cl dxx 29 -0.955441 1 Cl dyy
32 -0.606583 1 Cl dxx 35 0.606588 1 Cl dyy
Vector 31 Occ=0.000000D+00 E= 2.305147D+00
MO Center= 5.0D-16, 6.6D-15, 1.6D-18, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.910858 1 Cl dxy 33 -1.213259 1 Cl dxy
Vector 32 Occ=0.000000D+00 E= 4.332293D+00
MO Center= -2.7D-16, -2.2D-16, -5.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.696077 1 Cl s 6 7.161507 1 Cl s
4 -3.530943 1 Cl s 32 -3.336778 1 Cl dxx
35 -3.336778 1 Cl dyy 37 -3.345504 1 Cl dzz
26 -3.099126 1 Cl dxx 29 -3.099126 1 Cl dyy
31 -3.089806 1 Cl dzz 22 -0.514097 1 Cl s
Vector 33 Occ=0.000000D+00 E= 1.417316D+01
MO Center= -2.1D-16, 4.0D-17, 1.7D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.107410 1 Cl s 3 -3.138164 1 Cl s
6 3.097272 1 Cl s 26 -2.483591 1 Cl dxx
29 -2.483591 1 Cl dyy 31 -2.482232 1 Cl dzz
32 -1.520327 1 Cl dxx 35 -1.520327 1 Cl dyy
37 -1.520921 1 Cl dzz 4 1.489233 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.567017D+01
MO Center= 2.3D-17, -8.6D-17, 4.9D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.435211 1 Cl pz 9 3.399611 1 Cl pz
15 -2.404359 1 Cl pz 18 1.235640 1 Cl pz
21 -0.572908 1 Cl pz 25 0.253680 1 Cl pz
Vector 35 Occ=0.000000D+00 E= 2.570691D+01
MO Center= 9.2D-16, 2.1D-16, -1.1D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.307203 1 Cl px 7 3.273057 1 Cl px
13 -2.314639 1 Cl px 16 1.188899 1 Cl px
11 0.929138 1 Cl py 8 0.919545 1 Cl py
14 -0.650283 1 Cl py 19 -0.550956 1 Cl px
17 0.334014 1 Cl py 23 0.243956 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.570691D+01
MO Center= -3.0D-16, 9.4D-16, -1.4D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.307204 1 Cl py 8 3.273058 1 Cl py
14 -2.314639 1 Cl py 17 1.188899 1 Cl py
10 -0.929139 1 Cl px 7 -0.919545 1 Cl px
13 0.650284 1 Cl px 20 -0.550956 1 Cl py
16 -0.334014 1 Cl px 24 0.243956 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.209555D+02
MO Center= 1.1D-18, 6.1D-19, -1.1D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.977864 1 Cl s 3 -1.760413 1 Cl s
1 -1.555039 1 Cl s 5 1.147978 1 Cl s
4 0.809107 1 Cl s 6 0.696825 1 Cl s
26 -0.590065 1 Cl dxx 29 -0.590065 1 Cl dyy
31 -0.590058 1 Cl dzz 32 -0.339045 1 Cl dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016014D+02
MO Center= 6.1D-19, 1.6D-18, 4.5D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653938 1 Cl s 1 0.411649 1 Cl s
Vector 2 Occ=1.000000D+00 E=-9.511795D+00
MO Center= 3.1D-17, -1.6D-16, 1.1D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.613296 1 Cl s 3 0.500662 1 Cl s
2 -0.327307 1 Cl s 1 -0.121784 1 Cl s
Vector 3 Occ=1.000000D+00 E=-7.271488D+00
MO Center= -1.7D-17, -8.2D-17, 2.2D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233547 1 Cl pz 12 0.333621 1 Cl pz
15 0.053442 1 Cl pz
Vector 4 Occ=1.000000D+00 E=-7.266654D+00
MO Center= -1.5D-17, -1.7D-16, -2.4D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.188271 1 Cl px 8 0.333735 1 Cl py
10 0.321226 1 Cl px 11 0.090219 1 Cl py
13 0.049781 1 Cl px
Vector 5 Occ=1.000000D+00 E=-7.266654D+00
MO Center= -1.4D-16, 3.0D-18, 2.8D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.188271 1 Cl py 7 -0.333735 1 Cl px
11 0.321226 1 Cl py 10 -0.090219 1 Cl px
14 0.049781 1 Cl py
Vector 6 Occ=1.000000D+00 E=-7.982736D-01
MO Center= 9.5D-16, -3.2D-15, 5.3D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719240 1 Cl s 4 -0.410665 1 Cl s
6 0.366663 1 Cl s 3 -0.230277 1 Cl s
2 0.112025 1 Cl s 32 0.060936 1 Cl dxx
35 0.060937 1 Cl dyy 37 0.041217 1 Cl dzz
1 0.039009 1 Cl s 22 0.026849 1 Cl s
Vector 7 Occ=1.000000D+00 E=-3.452805D-01
MO Center= -3.4D-16, 1.6D-15, 7.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.550144 1 Cl py 20 0.354551 1 Cl py
8 -0.340539 1 Cl py 14 0.259354 1 Cl py
16 -0.152738 1 Cl px 19 -0.098435 1 Cl px
7 0.094545 1 Cl px 11 -0.083375 1 Cl py
13 -0.072005 1 Cl px
Vector 8 Occ=1.000000D+00 E=-3.452797D-01
MO Center= 2.4D-16, -8.3D-16, 5.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.550144 1 Cl px 19 0.354551 1 Cl px
7 -0.340538 1 Cl px 13 0.259354 1 Cl px
17 0.152738 1 Cl py 20 0.098435 1 Cl py
8 -0.094545 1 Cl py 10 -0.083375 1 Cl px
14 0.072005 1 Cl py
Vector 9 Occ=0.000000D+00 E=-2.464229D-01
MO Center= 3.7D-17, -1.3D-15, -1.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.554466 1 Cl pz 21 0.385897 1 Cl pz
9 -0.342966 1 Cl pz 15 0.256578 1 Cl pz
12 -0.083351 1 Cl pz
Vector 10 Occ=0.000000D+00 E= 2.263179D-02
MO Center= 4.4D-15, -1.1D-14, 6.6D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.897770 1 Cl s 22 -1.577304 1 Cl s
32 -0.308472 1 Cl dxx 35 -0.308472 1 Cl dyy
37 -0.303822 1 Cl dzz 4 -0.167885 1 Cl s
5 -0.146948 1 Cl s 3 -0.068955 1 Cl s
31 -0.034190 1 Cl dzz 26 -0.033496 1 Cl dxx
Vector 11 Occ=0.000000D+00 E= 6.889020D-02
MO Center= -3.2D-15, 1.2D-14, 3.6D-18, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.377728 1 Cl py 20 -0.605915 1 Cl py
23 -0.362771 1 Cl px 19 0.159544 1 Cl px
17 -0.127104 1 Cl py 8 0.112507 1 Cl py
14 -0.111668 1 Cl py 16 0.033468 1 Cl px
7 -0.029624 1 Cl px 11 0.029501 1 Cl py
Vector 12 Occ=0.000000D+00 E= 6.889026D-02
MO Center= -1.4D-15, -3.8D-16, -2.5D-18, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.377728 1 Cl px 19 -0.605915 1 Cl px
24 0.362771 1 Cl py 20 -0.159544 1 Cl py
16 -0.127104 1 Cl px 7 0.112507 1 Cl px
13 -0.111668 1 Cl px 17 -0.033468 1 Cl py
8 0.029624 1 Cl py 10 0.029501 1 Cl px
Vector 13 Occ=0.000000D+00 E= 7.540718D-02
MO Center= 4.1D-19, -3.3D-17, -5.4D-15, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.449558 1 Cl pz 21 -0.679474 1 Cl pz
18 -0.128546 1 Cl pz 9 0.122126 1 Cl pz
15 -0.120394 1 Cl pz 12 0.032018 1 Cl pz
Vector 14 Occ=0.000000D+00 E= 4.368778D-01
MO Center= -6.2D-15, 2.8D-15, -3.5D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.762683 1 Cl dxx 35 -0.762669 1 Cl dyy
26 0.189541 1 Cl dxx 29 -0.189539 1 Cl dyy
Vector 15 Occ=0.000000D+00 E= 4.370420D-01
MO Center= -9.5D-15, 2.1D-14, -2.3D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.525282 1 Cl dxy 27 0.379191 1 Cl dxy
Vector 16 Occ=0.000000D+00 E= 4.416199D-01
MO Center= 9.6D-13, 4.1D-13, 7.7D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.910967 1 Cl s 5 -3.479876 1 Cl s
37 -2.268793 1 Cl dzz 32 -2.066359 1 Cl dxx
35 -2.066364 1 Cl dyy 22 -1.542665 1 Cl s
31 -0.218466 1 Cl dzz 26 -0.171360 1 Cl dxx
29 -0.171361 1 Cl dyy 3 0.123775 1 Cl s
Vector 17 Occ=0.000000D+00 E= 4.429011D-01
MO Center= 5.2D-14, -1.5D-13, -1.1D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.156738 1 Cl py 24 -1.265258 1 Cl py
17 -1.023725 1 Cl py 19 -0.564841 1 Cl px
23 0.331366 1 Cl px 16 0.268109 1 Cl px
8 0.214582 1 Cl py 14 -0.103446 1 Cl py
7 -0.056198 1 Cl px 11 0.040346 1 Cl py
Vector 18 Occ=0.000000D+00 E= 4.429012D-01
MO Center= -1.0D-12, -2.8D-13, -1.8D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.156737 1 Cl px 23 -1.265257 1 Cl px
16 -1.023725 1 Cl px 20 0.564841 1 Cl py
24 -0.331366 1 Cl py 17 -0.268109 1 Cl py
7 0.214582 1 Cl px 13 -0.103446 1 Cl px
8 0.056198 1 Cl py 10 0.040346 1 Cl px
Vector 19 Occ=0.000000D+00 E= 4.474756D-01
MO Center= -2.1D-15, 7.7D-15, 7.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.470876 1 Cl dyz 34 -0.404048 1 Cl dxz
30 0.365524 1 Cl dyz 28 -0.100409 1 Cl dxz
Vector 20 Occ=0.000000D+00 E= 4.474758D-01
MO Center= 8.7D-15, 2.4D-15, 1.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.470875 1 Cl dxz 36 0.404047 1 Cl dyz
28 0.365524 1 Cl dxz 30 0.100409 1 Cl dyz
Vector 21 Occ=0.000000D+00 E= 4.566827D-01
MO Center= -7.3D-15, -8.6D-15, -8.0D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.212552 1 Cl pz 25 -1.281439 1 Cl pz
18 -1.075573 1 Cl pz 9 0.228945 1 Cl pz
15 -0.109773 1 Cl pz 12 0.042987 1 Cl pz
Vector 22 Occ=0.000000D+00 E= 4.578126D-01
MO Center= -8.4D-16, 2.5D-15, 3.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.376820 1 Cl s 32 -0.763464 1 Cl dxx
35 -0.763465 1 Cl dyy 37 0.541594 1 Cl dzz
5 -0.525610 1 Cl s 22 -0.232938 1 Cl s
31 0.188312 1 Cl dzz 26 -0.136809 1 Cl dxx
29 -0.136809 1 Cl dyy
Vector 23 Occ=0.000000D+00 E= 1.597300D+00
MO Center= -1.1D-17, -1.7D-15, -2.2D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.374251 1 Cl s 32 -3.847991 1 Cl dxx
35 -3.847991 1 Cl dyy 37 -3.848970 1 Cl dzz
4 -1.514237 1 Cl s 22 -0.915996 1 Cl s
26 -0.754813 1 Cl dxx 29 -0.754813 1 Cl dyy
31 -0.755450 1 Cl dzz 3 -0.212613 1 Cl s
Vector 24 Occ=0.000000D+00 E= 2.211584D+00
MO Center= 2.8D-14, -8.0D-15, 1.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -2.034137 1 Cl py 14 1.905530 1 Cl py
20 1.176066 1 Cl py 8 -0.750583 1 Cl py
16 0.520830 1 Cl px 24 -0.521133 1 Cl py
13 -0.487901 1 Cl px 19 -0.301125 1 Cl px
11 -0.246810 1 Cl py 7 0.192183 1 Cl px
Vector 25 Occ=0.000000D+00 E= 2.211584D+00
MO Center= 7.3D-15, -5.2D-15, -4.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.034137 1 Cl px 13 1.905530 1 Cl px
19 1.176066 1 Cl px 7 -0.750582 1 Cl px
17 -0.520830 1 Cl py 23 -0.521133 1 Cl px
14 0.487901 1 Cl py 20 0.301125 1 Cl py
10 -0.246810 1 Cl px 8 -0.192183 1 Cl py
Vector 26 Occ=0.000000D+00 E= 2.217251D+00
MO Center= -2.3D-14, -5.6D-15, -5.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.095264 1 Cl pz 15 1.967196 1 Cl pz
21 1.210823 1 Cl pz 9 -0.776268 1 Cl pz
25 -0.535799 1 Cl pz 12 -0.254176 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 2.306457D+00
MO Center= 2.7D-16, -1.0D-15, -9.2D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.847205 1 Cl dyz 36 -1.171631 1 Cl dyz
28 -0.490145 1 Cl dxz 34 0.310885 1 Cl dxz
Vector 28 Occ=0.000000D+00 E= 2.306458D+00
MO Center= 2.4D-14, 6.4D-15, 4.3D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.847204 1 Cl dxz 34 -1.171630 1 Cl dxz
30 0.490144 1 Cl dyz 36 -0.310885 1 Cl dyz
Vector 29 Occ=0.000000D+00 E= 2.308523D+00
MO Center= 7.8D-16, 1.1D-15, 9.3D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.108972 1 Cl dzz 37 -0.690676 1 Cl dzz
26 -0.546089 1 Cl dxx 29 -0.546003 1 Cl dyy
32 0.359351 1 Cl dxx 35 0.359296 1 Cl dyy
6 -0.025507 1 Cl s
Vector 30 Occ=0.000000D+00 E= 2.309134D+00
MO Center= -9.0D-15, 2.7D-15, -5.7D-18, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.955537 1 Cl dxx 29 -0.955587 1 Cl dyy
32 -0.606077 1 Cl dxx 35 0.606110 1 Cl dyy
Vector 31 Occ=0.000000D+00 E= 2.309226D+00
MO Center= -2.9D-14, 1.1D-14, -1.9D-17, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.911102 1 Cl dxy 33 -1.212276 1 Cl dxy
Vector 32 Occ=0.000000D+00 E= 4.353986D+00
MO Center= 5.7D-17, -3.0D-16, -1.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.695711 1 Cl s 6 7.138435 1 Cl s
4 -3.529476 1 Cl s 32 -3.330290 1 Cl dxx
35 -3.330290 1 Cl dyy 37 -3.331943 1 Cl dzz
26 -3.094645 1 Cl dxx 29 -3.094645 1 Cl dyy
31 -3.090669 1 Cl dzz 22 -0.512201 1 Cl s
Vector 33 Occ=0.000000D+00 E= 1.419041D+01
MO Center= -6.2D-17, -3.2D-16, 3.4D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.109670 1 Cl s 3 -3.137723 1 Cl s
6 3.096465 1 Cl s 26 -2.483857 1 Cl dxx
29 -2.483857 1 Cl dyy 31 -2.485032 1 Cl dzz
32 -1.520419 1 Cl dxx 35 -1.520419 1 Cl dyy
37 -1.520219 1 Cl dzz 4 1.488559 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.570224D+01
MO Center= -3.2D-17, 2.3D-16, -6.4D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.435379 1 Cl pz 9 3.400235 1 Cl pz
15 -2.405337 1 Cl pz 18 1.235380 1 Cl pz
21 -0.572446 1 Cl pz 25 0.253445 1 Cl pz
Vector 35 Occ=0.000000D+00 E= 2.571280D+01
MO Center= 6.1D-16, 1.7D-16, -9.1D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.304687 1 Cl px 7 3.270670 1 Cl px
13 -2.313117 1 Cl px 16 1.187953 1 Cl px
11 0.938197 1 Cl py 8 0.928539 1 Cl py
14 -0.656691 1 Cl py 19 -0.550453 1 Cl px
17 0.337258 1 Cl py 23 0.243732 1 Cl px
Vector 36 Occ=0.000000D+00 E= 2.571280D+01
MO Center= -3.4D-16, 1.3D-15, 1.7D-18, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.304688 1 Cl py 8 3.270671 1 Cl py
14 -2.313118 1 Cl py 17 1.187953 1 Cl py
10 -0.938197 1 Cl px 7 -0.928539 1 Cl px
13 0.656691 1 Cl px 20 -0.550453 1 Cl py
16 -0.337258 1 Cl px 24 0.243732 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.209619D+02
MO Center= 9.4D-19, 6.7D-19, 8.1D-19, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.977873 1 Cl s 3 -1.760425 1 Cl s
1 -1.555034 1 Cl s 5 1.148021 1 Cl s
4 0.809118 1 Cl s 6 0.696822 1 Cl s
26 -0.590081 1 Cl dxx 29 -0.590081 1 Cl dyy
31 -0.590095 1 Cl dzz 32 -0.339048 1 Cl dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 8 7 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.996 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 22 20 19 21 14 15 16
overlap 0.998 0.998 0.997 0.965 1.000 1.000 0.998 1.000 1.000 0.966
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 17 23 26 25 24 29 28 27 30
overlap 0.963 0.963 0.999 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37
beta 31 32 33 34 35 36 37
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
Task times cpu: 5.8s wall: 5.8s
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-Cl1-64838.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.29348792786098615
Task times cpu: 1.3s wall: 1.3s
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-Cl1-64838.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.97595781596226672
Task times cpu: 1.3s wall: 1.3s
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-Cl1-64838.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 8 is plotted
max element 0.29160422926318319
Task times cpu: 1.3s wall: 1.3s
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-Cl1-64838.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 9 is plotted
max element 0.29526795566812852
Task times cpu: 1.3s wall: 1.3s
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: 875 875 1.08e+04 2296 1055 0 0 4965
number of processes/call 1.08e+00 1.28e+00 1.39e+00 0.00e+00 0.00e+00
bytes total: 2.59e+07 7.91e+06 1.16e+07 0.00e+00 0.00e+00 3.97e+04
bytes remote: 9.30e+05 4.61e+05 8.41e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 711888 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 24 51
current total bytes 0 0
maximum total bytes 80152 29278040
maximum total K-bytes 81 29279
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: 12.8s wall: 12.9s