Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=13083
archive.emsl.pnl.gov:chemdb2/9/28/dft-b3lyp-Cl1-30665.out-2015-12-13-9:30:29
argument 1 = /home/bylaska/SNWC/tntjob_30665/dft-Cl1-31169-2015-12-13-16:58:0.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_30665
title "swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon "
echo
start dft-b3lyp-Cl1-30665
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Cl 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
* 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 dft:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.750000
end
task dft energy ignore
================================================================================
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 = gorgon
program = /home/bylaska/bin/nwchem
date = Sun Dec 13 08:58:08 2015
compiled = Mon_Oct_26_11:51:30_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27794
ga revision = 10588
input = /home/bylaska/SNWC/tntjob_30665/dft-Cl1-31169-2015-12-13-16:58:0.nw
prefix = dft-b3lyp-Cl1-30665.
data base = /home/bylaska/SNWC/tntjob_30665/dft-b3lyp-Cl1-30665.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 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_30665
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
--------------------------------------------------------------------------------
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
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 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
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Basis "ao 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" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 62257064
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.1574139035 -4.60D+02 4.59D-03 1.54D-01 0.5
2.88D-03 1.47D-01
d= 0,ls=0.0,diis 2 -460.1671775679 -9.76D-03 1.72D-03 2.53D-03 0.7
1.93D-03 2.53D-03
d= 0,ls=0.0,diis 3 -460.1679261307 -7.49D-04 7.25D-04 1.68D-03 1.0
6.56D-04 1.35D-03
d= 0,ls=0.0,diis 4 -460.1685420542 -6.16D-04 5.38D-05 3.54D-06 1.3
2.56D-05 1.45D-06
d= 0,ls=0.0,diis 5 -460.1685435073 -1.45D-06 5.52D-06 1.87D-08 1.6
9.18D-06 6.52D-08
d= 0,ls=0.0,diis 6 -460.1685435438 -3.65D-08 3.96D-07 9.38D-11 1.9
4.72D-07 6.95D-11
Total DFT energy = -460.168543543794
One electron energy = -634.878076649705
Coulomb energy = 202.903283467073
Exchange-Corr. energy = -28.193750361161
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 1.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016068D+02
MO Center= -5.6D-18, 1.0D-17, 1.9D-17, 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= 3.7D-17, 1.1D-16, -9.8D-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
Vector 3 Occ=1.000000D+00 E=-7.292720D+00
MO Center= 5.1D-17, -1.1D-16, 1.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.959577 1 Cl py 9 -0.731218 1 Cl pz
11 0.259469 1 Cl py 7 -0.256848 1 Cl px
12 -0.197721 1 Cl pz
Vector 4 Occ=1.000000D+00 E=-7.269141D+00
MO Center= -1.1D-16, -9.1D-18, 1.4D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.194966 1 Cl px 10 0.322974 1 Cl px
8 0.308056 1 Cl py
Vector 5 Occ=1.000000D+00 E=-7.269141D+00
MO Center= -8.4D-17, 5.7D-18, 1.4D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.993773 1 Cl pz 8 0.711619 1 Cl py
12 0.268596 1 Cl pz 11 0.192336 1 Cl py
7 -0.170575 1 Cl px
Vector 6 Occ=1.000000D+00 E=-8.514237D-01
MO Center= 3.7D-17, 2.1D-16, -3.8D-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 0.344149 1 Cl s 3 -0.229028 1 Cl s
Vector 7 Occ=1.000000D+00 E=-4.130567D-01
MO Center= -1.6D-16, 1.1D-15, -6.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.470636 1 Cl py 18 -0.358635 1 Cl pz
8 -0.284400 1 Cl py 20 0.253301 1 Cl py
9 0.216719 1 Cl pz 14 0.214729 1 Cl py
21 -0.193021 1 Cl pz 15 -0.163628 1 Cl pz
Vector 8 Occ=1.000000D+00 E=-3.581545D-01
MO Center= 1.2D-16, 7.2D-17, -6.0D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.537199 1 Cl px 7 -0.329849 1 Cl px
19 0.325823 1 Cl px 13 0.250781 1 Cl px
18 -0.223017 1 Cl pz
Vector 9 Occ=1.000000D+00 E=-3.581545D-01
MO Center= 2.4D-16, 2.2D-16, 7.7D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.412469 1 Cl pz 17 0.364900 1 Cl py
9 -0.253263 1 Cl pz 21 0.250171 1 Cl pz
8 -0.224054 1 Cl py 20 0.221319 1 Cl py
15 0.192553 1 Cl pz 16 0.189000 1 Cl px
14 0.170346 1 Cl py
Vector 10 Occ=0.000000D+00 E= 2.002264D-02
MO Center= -2.3D-15, 3.1D-15, -1.3D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.812349 1 Cl s 22 -1.560716 1 Cl s
32 -0.292667 1 Cl dxx 35 -0.289919 1 Cl dyy
37 -0.291160 1 Cl dzz 4 -0.170214 1 Cl s
Vector 11 Occ=0.000000D+00 E= 6.533293D-02
MO Center= 1.0D-15, -3.9D-15, 2.9D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.084616 1 Cl py 25 -0.826037 1 Cl pz
20 -0.439906 1 Cl py 21 0.335010 1 Cl pz
23 -0.291528 1 Cl px
Vector 12 Occ=0.000000D+00 E= 7.035501D-02
MO Center= -5.6D-16, -8.4D-16, -9.1D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.957593 1 Cl pz 24 0.883421 1 Cl py
23 0.573463 1 Cl px 21 -0.418024 1 Cl pz
20 -0.385635 1 Cl py 19 -0.250337 1 Cl px
Vector 13 Occ=0.000000D+00 E= 7.038020D-02
MO Center= 1.2D-15, -1.3D-16, -6.0D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.268350 1 Cl px 25 -0.630784 1 Cl pz
19 -0.553610 1 Cl px 21 0.275286 1 Cl pz
Vector 14 Occ=0.000000D+00 E= 3.858041D-01
MO Center= -2.1D-16, 7.9D-16, -4.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.212498 1 Cl dyz 33 0.425903 1 Cl dxy
35 -0.381607 1 Cl dyy 32 0.356972 1 Cl dxx
34 -0.324547 1 Cl dxz 30 0.310689 1 Cl dyz
Vector 15 Occ=0.000000D+00 E= 3.969334D-01
MO Center= 3.0D-15, -1.0D-15, -2.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.114942 1 Cl dxy 34 -0.742837 1 Cl dxz
36 -0.393309 1 Cl dyz 37 0.301841 1 Cl dzz
32 -0.298172 1 Cl dxx 27 0.284560 1 Cl dxy
28 -0.189590 1 Cl dxz
Vector 16 Occ=0.000000D+00 E= 3.969334D-01
MO Center= 1.3D-15, 2.9D-16, 3.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.742855 1 Cl dyy 37 -0.659791 1 Cl dzz
34 -0.468233 1 Cl dxz 36 0.299771 1 Cl dyz
29 0.189595 1 Cl dyy 31 -0.168395 1 Cl dzz
Vector 17 Occ=0.000000D+00 E= 4.210146D-01
MO Center= -1.5D-14, 4.2D-14, -3.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.744814 1 Cl py 21 -1.329506 1 Cl pz
24 -1.039897 1 Cl py 17 -0.794769 1 Cl py
25 0.792381 1 Cl pz 18 0.605592 1 Cl pz
19 -0.467256 1 Cl px 23 0.278469 1 Cl px
16 0.212844 1 Cl px 8 0.169142 1 Cl py
Vector 18 Occ=0.000000D+00 E= 4.332872D-01
MO Center= 3.9D-14, -1.6D-13, -1.2D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.957788 1 Cl s 5 -3.517035 1 Cl s
32 -2.135899 1 Cl dxx 35 -2.127214 1 Cl dyy
37 -2.131137 1 Cl dzz 22 -1.571718 1 Cl s
29 -0.187763 1 Cl dyy 31 -0.184030 1 Cl dzz
26 -0.179499 1 Cl dxx
Vector 19 Occ=0.000000D+00 E= 4.347107D-01
MO Center= 4.0D-15, 5.6D-15, 5.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.154562 1 Cl dxz 33 0.716008 1 Cl dxy
36 0.398119 1 Cl dyz 32 -0.305968 1 Cl dxx
28 0.289622 1 Cl dxz 35 0.247509 1 Cl dyy
27 0.179610 1 Cl dxy
Vector 20 Occ=0.000000D+00 E= 4.347107D-01
MO Center= -9.9D-15, -6.9D-15, -5.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.661328 1 Cl dxx 36 -0.660100 1 Cl dyz
33 0.603178 1 Cl dxy 37 -0.490546 1 Cl dzz
34 0.326953 1 Cl dxz 35 -0.170778 1 Cl dyy
26 0.165894 1 Cl dxx 30 -0.165586 1 Cl dyz
27 0.151307 1 Cl dxy
Vector 21 Occ=0.000000D+00 E= 4.428340D-01
MO Center= 6.3D-14, 9.9D-14, 1.0D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.492615 1 Cl pz 20 1.382587 1 Cl py
19 0.915798 1 Cl px 25 -0.875391 1 Cl pz
24 -0.810864 1 Cl py 18 -0.701364 1 Cl pz
17 -0.649661 1 Cl py 23 -0.537099 1 Cl px
16 -0.430323 1 Cl px
Vector 22 Occ=0.000000D+00 E= 4.428477D-01
MO Center= -8.4D-14, 1.8D-14, 5.2D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.980775 1 Cl px 23 -1.161735 1 Cl px
21 -1.000504 1 Cl pz 16 -0.930723 1 Cl px
25 0.586809 1 Cl pz 18 0.470110 1 Cl pz
20 -0.231899 1 Cl py 7 0.195557 1 Cl px
Vector 23 Occ=0.000000D+00 E= 1.580230D+00
MO Center= 4.4D-15, 1.5D-15, -7.7D-17, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.419634 1 Cl s 32 -3.845871 1 Cl dxx
35 -3.863260 1 Cl dyy 37 -3.855406 1 Cl dzz
4 -1.506102 1 Cl s 22 -0.923037 1 Cl s
26 -0.765706 1 Cl dxx 31 -0.746832 1 Cl dzz
29 -0.731285 1 Cl dyy 3 -0.210028 1 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016000D+02
MO Center= 2.6D-18, -9.2D-18, -7.8D-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= -6.7D-17, 9.4D-18, 1.1D-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
Vector 3 Occ=1.000000D+00 E=-7.270554D+00
MO Center= -1.1D-17, -2.2D-18, -2.8D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.959613 1 Cl py 9 -0.731246 1 Cl pz
11 0.259535 1 Cl py 7 -0.256858 1 Cl px
12 -0.197771 1 Cl pz
Vector 4 Occ=1.000000D+00 E=-7.265193D+00
MO Center= 7.4D-18, 6.9D-17, 6.9D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.844726 1 Cl pz 8 0.768865 1 Cl py
7 0.467615 1 Cl px 12 0.228354 1 Cl pz
11 0.207847 1 Cl py
Vector 5 Occ=1.000000D+00 E=-7.265193D+00
MO Center= 7.9D-17, -1.4D-17, 2.9D-18, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.112951 1 Cl px 9 -0.523885 1 Cl pz
10 0.300864 1 Cl px
Vector 6 Occ=1.000000D+00 E=-7.976108D-01
MO Center= -1.7D-16, 3.3D-16, 2.8D-17, 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
Vector 7 Occ=1.000000D+00 E=-3.421015D-01
MO Center= -2.8D-16, 2.8D-17, -2.1D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.353347 1 Cl pz 17 0.346449 1 Cl py
16 0.288384 1 Cl px 21 0.224833 1 Cl pz
20 0.220444 1 Cl py 9 -0.218531 1 Cl pz
8 -0.214265 1 Cl py 19 0.183497 1 Cl px
7 -0.178354 1 Cl px 15 0.166590 1 Cl pz
Vector 8 Occ=1.000000D+00 E=-3.421015D-01
MO Center= 8.2D-17, 6.3D-17, 1.1D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.480268 1 Cl px 19 0.305592 1 Cl px
7 -0.297026 1 Cl px 18 -0.296491 1 Cl pz
13 0.226428 1 Cl px 21 -0.188656 1 Cl pz
9 0.183368 1 Cl pz
Vector 9 Occ=0.000000D+00 E=-2.516799D-01
MO Center= 1.2D-16, 1.8D-16, 1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.427848 1 Cl py 18 -0.326030 1 Cl pz
20 0.306417 1 Cl py 8 -0.265298 1 Cl py
21 -0.233496 1 Cl pz 9 0.202163 1 Cl pz
14 0.197983 1 Cl py 15 -0.150867 1 Cl pz
Vector 10 Occ=0.000000D+00 E= 2.275562D-02
MO Center= -9.8D-16, 1.1D-15, -5.0D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.900062 1 Cl s 22 -1.577733 1 Cl s
35 -0.308256 1 Cl dyy 32 -0.306570 1 Cl dxx
37 -0.307495 1 Cl dzz 4 -0.167842 1 Cl s
Vector 11 Occ=0.000000D+00 E= 7.101077D-02
MO Center= 8.6D-16, 8.4D-16, 8.2D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.847084 1 Cl px 24 0.832419 1 Cl py
25 0.795152 1 Cl pz 19 -0.375788 1 Cl px
20 -0.369278 1 Cl py 21 -0.352751 1 Cl pz
Vector 12 Occ=0.000000D+00 E= 7.101294D-02
MO Center= -9.1D-16, 2.8D-16, 6.9D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.112058 1 Cl px 25 -0.832315 1 Cl pz
19 -0.493329 1 Cl px 21 0.369230 1 Cl pz
24 -0.336598 1 Cl py
Vector 13 Occ=0.000000D+00 E= 7.146112D-02
MO Center= 6.6D-16, -2.4D-15, 1.9D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.122046 1 Cl py 25 -0.854848 1 Cl pz
20 -0.519555 1 Cl py 21 0.395834 1 Cl pz
23 -0.300188 1 Cl px
Vector 14 Occ=0.000000D+00 E= 4.416343D-01
MO Center= 4.5D-15, -1.1D-15, -3.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.199564 1 Cl dxz 33 0.837512 1 Cl dxy
28 0.299874 1 Cl dxz 36 0.232989 1 Cl dyz
27 0.209366 1 Cl dxy 35 0.200858 1 Cl dyy
Vector 15 Occ=0.000000D+00 E= 4.416343D-01
MO Center= 5.5D-15, -8.6D-15, -1.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.735194 1 Cl dyz 32 0.714847 1 Cl dxx
37 -0.490858 1 Cl dzz 33 0.419399 1 Cl dxy
35 -0.223986 1 Cl dyy 30 -0.183788 1 Cl dyz
26 0.178702 1 Cl dxx
Vector 16 Occ=0.000000D+00 E= 4.418871D-01
MO Center= -1.8D-13, -1.4D-13, -2.0D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.880824 1 Cl s 5 -3.465991 1 Cl s
32 -2.192181 1 Cl dxx 37 -2.121727 1 Cl dzz
35 -2.063689 1 Cl dyy 22 -1.536734 1 Cl s
36 -0.210941 1 Cl dyz 26 -0.202097 1 Cl dxx
31 -0.185022 1 Cl dzz 29 -0.170956 1 Cl dyy
Vector 17 Occ=0.000000D+00 E= 4.459295D-01
MO Center= 3.0D-14, -6.9D-14, 7.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.740429 1 Cl dyy 37 -0.622669 1 Cl dzz
34 -0.553965 1 Cl dxz 36 0.252906 1 Cl dyz
33 0.241753 1 Cl dxy 29 0.183366 1 Cl dyy
31 -0.154203 1 Cl dzz
Vector 18 Occ=0.000000D+00 E= 4.459295D-01
MO Center= 2.9D-14, 2.9D-14, -4.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.098889 1 Cl dxy 34 -0.686007 1 Cl dxz
36 -0.427357 1 Cl dyz 37 0.378298 1 Cl dzz
32 -0.287639 1 Cl dxx 27 0.272138 1 Cl dxy
28 -0.169889 1 Cl dxz
Vector 19 Occ=0.000000D+00 E= 4.470936D-01
MO Center= 1.3D-13, 2.5D-13, 1.1D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.314314 1 Cl py 21 1.281515 1 Cl pz
19 1.262217 1 Cl px 24 -0.768735 1 Cl py
25 -0.749550 1 Cl pz 23 -0.738263 1 Cl px
17 -0.623553 1 Cl py 18 -0.607993 1 Cl pz
16 -0.598838 1 Cl px
Vector 20 Occ=0.000000D+00 E= 4.470951D-01
MO Center= 1.3D-14, -2.2D-14, 2.4D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.776113 1 Cl px 21 -1.255604 1 Cl pz
23 -1.038842 1 Cl px 16 -0.842645 1 Cl px
25 0.734399 1 Cl pz 18 0.595698 1 Cl pz
20 -0.481442 1 Cl py 24 0.281593 1 Cl py
17 0.228412 1 Cl py 7 0.176745 1 Cl px
Vector 21 Occ=0.000000D+00 E= 4.490079D-01
MO Center= -3.5D-14, -4.8D-14, 3.1D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.723512 1 Cl py 21 -1.313317 1 Cl pz
24 -1.003423 1 Cl py 17 -0.839762 1 Cl py
25 0.764609 1 Cl pz 18 0.639900 1 Cl pz
19 -0.461251 1 Cl px 23 0.268538 1 Cl px
16 0.224741 1 Cl px 8 0.178387 1 Cl py
Vector 22 Occ=0.000000D+00 E= 4.537501D-01
MO Center= -7.0D-16, 1.0D-14, 1.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.565032 1 Cl s 36 1.200992 1 Cl dyz
35 -0.733353 1 Cl dyy 5 -0.610656 1 Cl s
33 0.421862 1 Cl dxy 37 -0.402914 1 Cl dzz
34 -0.321468 1 Cl dxz 30 0.296806 1 Cl dyz
22 -0.267381 1 Cl s
Vector 23 Occ=0.000000D+00 E= 1.597678D+00
MO Center= 1.9D-15, -8.2D-16, -4.3D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.373385 1 Cl s 32 -3.847695 1 Cl dxx
35 -3.848661 1 Cl dyy 37 -3.848225 1 Cl dzz
4 -1.514508 1 Cl s 22 -0.915846 1 Cl s
26 -0.756862 1 Cl dxx 29 -0.753625 1 Cl dyy
31 -0.755087 1 Cl dzz 3 -0.212607 1 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 9 8 7 10
overlap 1.000 1.000 1.000 0.858 0.858 0.999 0.996 0.980 0.980 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 0.974 0.974 0.985 0.993 0.993 0.998 0.986 0.972 0.972
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 20 23 24 25 26 29 28 27 30
overlap 0.983 0.983 0.999 1.000 0.984 0.984 0.999 0.978 0.978 0.946
alpha 31 32 33 34 35 36 37
beta 31 32 33 34 35 36 37
overlap 0.946 1.000 1.000 1.000 0.987 0.987 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.05 |
----------------------------------------
| WALL | 0.00 | 0.05 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -460.16854354 0.0D+00 0.00000 0.00000 0.00000 0.00000 3.0
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -460.168543543794
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -460.168544 mode=accept
new step=-1.00 predicted energy= -460.168544
--------
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 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
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -460.168543543794
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
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.05 |
----------------------------------------
| WALL | 0.00 | 0.05 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.16854354 0.0D+00 0.00000 0.00000 0.00000 0.00000 3.1
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.16854354 0.0D+00 0.00000 0.00000 0.00000 0.00000 3.1
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 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
Task times cpu: 2.1s wall: 2.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -460.168543543794
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_30665/dft-b3lyp-Cl1-30665.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 3.1 date: Sun Dec 13 08:58:11 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 2.2
Time prior to 1st pass: 2.2
Total DFT energy = -460.168543544015
One electron energy = -634.878092621790
Coulomb energy = 202.903300908839
Exchange-Corr. energy = -28.193751831064
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 0.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.010000 0.000000 0.000000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 1(-) wall time: 3.9 date: Sun Dec 13 08:58:11 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 2.9
Time prior to 1st pass: 2.9
Total DFT energy = -460.168543544015
One electron energy = -634.878092621789
Coulomb energy = 202.903300908839
Exchange-Corr. energy = -28.193751831064
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 0.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.010000 0.000000 0.000000 0.000000 0.000000 -0.000000
atom: 1 xyz: 2(+) wall time: 4.6 date: Sun Dec 13 08:58:12 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 3.7
Time prior to 1st pass: 3.7
Total DFT energy = -460.168543544015
One electron energy = -634.878092621790
Coulomb energy = 202.903300908839
Exchange-Corr. energy = -28.193751831064
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 0.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.010000 0.000000 -0.000000 -0.000000 -0.000000
atom: 1 xyz: 2(-) wall time: 5.3 date: Sun Dec 13 08:58:13 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 4.4
Time prior to 1st pass: 4.4
Total DFT energy = -460.168543544015
One electron energy = -634.878092621790
Coulomb energy = 202.903300908839
Exchange-Corr. energy = -28.193751831064
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 0.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 -0.010000 0.000000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 6.0 date: Sun Dec 13 08:58:14 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5.1
Time prior to 1st pass: 5.1
Total DFT energy = -460.168543544015
One electron energy = -634.878092621790
Coulomb energy = 202.903300908839
Exchange-Corr. energy = -28.193751831064
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 0.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 0.010000 0.000000 -0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 6.8 date: Sun Dec 13 08:58:14 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5.8
Time prior to 1st pass: 5.8
Total DFT energy = -460.168543544015
One electron energy = -634.878092621790
Coulomb energy = 202.903300908839
Exchange-Corr. energy = -28.193751831064
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001081
Total iterative time = 0.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 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_30665/dft-b3lyp-Cl1-30665.hess
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_30665/dft-b3lyp-Cl1-30665.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
--------------------------------------------------------------------------
Cl 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -2.36970D-26
2 -8.13103D-27 -1.86218D-26
3 5.82139D-26 -1.67058D-26 2.65834D-26
-------------------------------------------------
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 = 36.570 cal/mol-K
- Translational = 36.570 cal/mol-K (mol. weight = 34.9689)
- 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: 4.3s wall: 4.4s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
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: 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 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: ovc theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 vtag= osmiles:Cl:osmiles machinejob:gorgon
Time after variat. SCF: 6.5
Time prior to 1st pass: 6.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256520
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 -460.1685435439 -4.60D+02 4.75D-08 1.73D-12 6.8
5.98D-08 2.53D-12
d= 0,ls=0.0,diis 2 -460.1685435439 -1.71D-12 2.15D-08 2.07D-13 7.1
1.28D-08 7.48D-14
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255976
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 -460.1710549530 -2.51D-03 3.60D-04 8.98D-05 7.5
2.81D-04 6.59D-05
d= 0,ls=0.0,diis 2 -460.1711265595 -7.16D-05 7.74D-05 3.96D-06 7.9
3.83D-05 1.08D-06
d= 0,ls=0.0,diis 3 -460.1711279767 -1.42D-06 1.75D-05 1.11D-06 8.2
2.69D-05 1.25D-06
d= 0,ls=0.0,diis 4 -460.1711285608 -5.84D-07 4.22D-06 1.78D-08 8.6
2.62D-05 2.35D-08
d= 0,ls=0.0,diis 5 -460.1711287678 -2.07D-07 3.17D-06 1.30D-08 9.0
2.45D-05 2.08D-08
d= 0,ls=0.0,diis 6 -460.1711289599 -1.92D-07 2.21D-06 1.29D-08 9.3
1.73D-05 2.09D-08
d= 0,ls=0.0,diis 7 -460.1711288244 1.36D-07 1.79D-04 1.29D-08 9.7
1.40D-03 2.08D-08
d= 0,ls=0.0,diis 8 -460.1711188265 1.00D-05 1.65D-06 1.23D-07 10.1
1.29D-05 3.90D-08
d= 0,ls=0.0,diis 9 -460.1711189066 -8.01D-08 8.38D-05 1.27D-07 10.5
6.58D-04 3.97D-08
d= 0,ls=0.0,diis 10 -460.1711149993 3.91D-06 8.23D-05 8.43D-08 10.8
6.47D-04 2.89D-08
d= 0,ls=0.0,diis 11 -460.1711116324 3.37D-06 4.56D-05 1.23D-07 11.2
1.02D-04 3.56D-08
d= 0,ls=0.0,diis 12 -460.1711105063 1.13D-06 6.54D-05 2.62D-06 11.6
2.04D-04 5.67D-07
d= 0,ls=0.0,diis 13 -460.1711114949 -9.89D-07 5.56D-06 2.48D-08 11.9
3.41D-05 1.43D-08
d= 0,ls=0.0,diis 14 -460.1711116307 -1.36D-07 2.72D-05 5.41D-08 12.3
1.94D-04 2.05D-08
d= 0,ls=0.0,diis 15 -460.1711106047 1.03D-06 1.56D-04 1.76D-08 12.7
1.12D-03 1.28D-08
d= 0,ls=0.0,diis 16 -460.1711163489 -5.74D-06 2.24D-05 5.74D-08 13.1
1.60D-04 2.16D-08
d= 0,ls=0.0,diis 17 -460.1711171296 -7.81D-07 1.20D-04 4.75D-08 13.4
8.59D-04 1.97D-08
d= 0,ls=0.0,diis 18 -460.1711123619 4.77D-06 1.01D-05 6.28D-07 13.8
7.65D-05 1.44D-07
d= 0,ls=0.0,diis 19 -460.1711122645 9.75D-08 2.50D-05 5.48D-07 14.2
8.63D-05 1.28D-07
d= 0,ls=0.0,diis 20 -460.1711128990 -6.35D-07 4.14D-04 2.16D-08 14.5
2.95D-03 1.40D-08
d= 0,ls=0.0,diis 21 -460.1711236598 -1.08D-05 6.42D-04 8.81D-07 14.9
3.95D-03 1.94D-07
d= 0,ls=0.0,diis 22 -460.1710973558 2.63D-05 2.54D-05 6.47D-05 15.3
1.82D-04 1.40D-05
d= 0,ls=0.0,diis 23 -460.1710957645 1.59D-06 1.53D-04 6.80D-05 15.6
8.51D-04 1.47D-05
d= 0,ls=0.0,diis 24 -460.1711113099 -1.55D-05 2.43D-04 3.78D-05 16.0
1.31D-03 8.17D-06
d= 0,ls=0.0,diis 25 -460.1710809710 3.03D-05 9.89D-04 9.68D-05 16.4
6.14D-03 2.09D-05
d= 0,ls=0.0,diis 26 -460.1711168839 -3.59D-05 4.34D-04 3.79D-07 16.8
3.06D-03 9.21D-08
d= 0,ls=0.0,diis 27 -460.1711268528 -9.97D-06 9.66D-05 1.68D-06 17.1
5.99D-04 3.72D-07
d= 0,ls=0.0,diis 28 -460.1711261497 7.03D-07 2.51D-04 1.33D-07 17.5
1.73D-03 3.26D-08
d= 0,ls=0.0,diis 29 -460.1711296584 -3.51D-06 1.02D-04 1.15D-06 17.9
6.09D-04 2.49D-07
d= 0,ls=0.0,diis 30 -460.1711290847 5.74D-07 3.64D-05 4.79D-07 18.2
2.30D-04 1.06D-07
d= 0,ls=0.0,diis 31 -460.1711297954 -7.11D-07 3.30D-05 2.45D-08 18.6
2.12D-04 7.19D-09
d= 0,ls=0.0,diis 32 -460.1711301409 -3.46D-07 3.38D-05 8.31D-08 19.0
2.00D-04 1.94D-08
d= 0,ls=0.0,diis 33 -460.1711298061 3.35D-07 6.31D-05 9.88D-08 19.4
4.14D-04 2.33D-08
d= 0,ls=0.0,diis 34 -460.1711303193 -5.13D-07 1.02D-04 1.87D-07 19.7
7.06D-04 4.18D-08
d= 0,ls=0.0,diis 35 -460.1711303708 -5.15D-08 8.68D-05 3.96D-07 20.1
6.00D-04 8.79D-08
d= 0,ls=0.0,diis 36 -460.1711307314 -3.61D-07 3.00D-05 1.92D-08 20.5
2.15D-04 4.18D-09
d= 0,ls=0.0,diis 37 -460.1711307393 -7.86D-09 8.33D-06 1.06D-08 20.8
5.45D-05 2.48D-09
d= 0,ls=0.0,diis 38 -460.1711307462 -6.91D-09 3.31D-06 3.97D-10 21.2
2.78D-05 8.03D-11
d= 0,ls=0.0,diis 39 -460.1711307456 5.91D-10 1.47D-06 4.12D-10 21.6
9.39D-06 9.20D-11
Total DFT energy = -460.171130745626
One electron energy = -634.866768512896
Coulomb energy = 202.885974379219
Exchange-Corr. energy = -28.192998970002
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000001099
Total iterative time = 15.0s
COSMO solvation results
-----------------------
gas phase energy = -460.1685435439
sol phase energy = -460.1711307456
(electrostatic) solvation energy = 0.0025872017 ( 1.62 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016083D+02
MO Center= 2.8D-16, 7.3D-16, -5.0D-16, 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=-9.518408D+00
MO Center= 3.4D-13, 8.4D-13, -5.7D-13, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612292 1 Cl s 3 0.501418 1 Cl s
2 -0.327395 1 Cl s
Vector 3 Occ=1.000000D+00 E=-7.293814D+00
MO Center= 2.3D-14, -6.0D-13, 6.2D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.872126 1 Cl py 9 -0.872304 1 Cl pz
11 0.235822 1 Cl py 12 -0.235870 1 Cl pz
Vector 4 Occ=1.000000D+00 E=-7.270581D+00
MO Center= -2.9D-13, 6.3D-14, -3.6D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.233925 1 Cl px 10 0.333505 1 Cl px
Vector 5 Occ=1.000000D+00 E=-7.270559D+00
MO Center= 2.1D-14, -7.3D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.872605 1 Cl py 9 0.872432 1 Cl pz
11 0.235847 1 Cl py 12 0.235800 1 Cl pz
Vector 6 Occ=1.000000D+00 E=-8.519642D-01
MO Center= 5.3D-12, 1.6D-11, -1.2D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.748633 1 Cl s 4 -0.419881 1 Cl s
6 0.343241 1 Cl s 3 -0.229151 1 Cl s
Vector 7 Occ=1.000000D+00 E=-4.091347D-01
MO Center= 1.7D-12, -1.0D-11, 1.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.430017 1 Cl py 18 -0.430104 1 Cl pz
8 -0.259763 1 Cl py 9 0.259815 1 Cl pz
20 0.225161 1 Cl py 21 -0.225206 1 Cl pz
14 0.196768 1 Cl py 15 -0.196807 1 Cl pz
Vector 8 Occ=1.000000D+00 E=-3.613635D-01
MO Center= -3.6D-12, 4.9D-12, -3.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.580610 1 Cl px 7 -0.356798 1 Cl px
19 0.356355 1 Cl px 13 0.271044 1 Cl px
Vector 9 Occ=1.000000D+00 E=-3.610588D-01
MO Center= 1.8D-12, 2.6D-12, -5.5D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.410751 1 Cl py 18 0.410669 1 Cl pz
8 -0.252395 1 Cl py 9 -0.252344 1 Cl pz
20 0.251698 1 Cl py 21 0.251647 1 Cl pz
14 0.191762 1 Cl py 15 0.191724 1 Cl pz
Vector 10 Occ=0.000000D+00 E= 1.986491D-02
MO Center= 8.5D-12, 2.1D-11, -1.4D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.811077 1 Cl s 22 -1.560409 1 Cl s
32 -0.295844 1 Cl dxx 35 -0.288713 1 Cl dyy
37 -0.288710 1 Cl dzz 4 -0.170126 1 Cl s
Vector 11 Occ=0.000000D+00 E= 6.809880D-02
MO Center= -8.8D-12, 5.4D-14, -4.3D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.419051 1 Cl px 19 -0.614109 1 Cl px
Vector 12 Occ=0.000000D+00 E= 6.837393D-02
MO Center= 2.0D-14, -3.7D-12, -3.8D-12, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.003212 1 Cl py 25 1.004251 1 Cl pz
20 -0.434524 1 Cl py 21 -0.434953 1 Cl pz
Vector 13 Occ=0.000000D+00 E= 6.922502D-02
MO Center= -4.7D-14, -1.8D-11, 1.8D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.992753 1 Cl py 25 -0.991701 1 Cl pz
20 -0.410457 1 Cl py 21 0.410001 1 Cl pz
Vector 14 Occ=0.000000D+00 E= 3.883840D-01
MO Center= -3.6D-12, -8.8D-12, 5.9D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.303522 1 Cl dyz 6 0.958974 1 Cl s
35 -0.442700 1 Cl dyy 37 -0.442960 1 Cl dzz
5 -0.345491 1 Cl s 30 0.337867 1 Cl dyz
32 0.213676 1 Cl dxx 22 -0.179900 1 Cl s
Vector 15 Occ=0.000000D+00 E= 3.981242D-01
MO Center= -6.6D-12, -1.3D-11, 1.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.073932 1 Cl dxy 34 -1.074149 1 Cl dxz
27 0.275160 1 Cl dxy 28 -0.275215 1 Cl dxz
Vector 16 Occ=0.000000D+00 E= 3.984397D-01
MO Center= -9.5D-15, -1.6D-11, 1.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.759401 1 Cl dyy 37 -0.759412 1 Cl dzz
29 0.194673 1 Cl dyy 31 -0.194674 1 Cl dzz
Vector 17 Occ=0.000000D+00 E= 4.282358D-01
MO Center= 5.2D-12, 5.0D-10, -4.9D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.583261 1 Cl py 21 -1.583646 1 Cl pz
24 -0.938338 1 Cl py 25 0.938564 1 Cl pz
17 -0.719690 1 Cl py 18 0.719867 1 Cl pz
8 0.153581 1 Cl py 9 -0.153619 1 Cl pz
Vector 18 Occ=0.000000D+00 E= 4.301905D-01
MO Center= -2.7D-11, -8.6D-12, -3.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.771466 1 Cl dyz 32 -0.670169 1 Cl dxx
35 0.467336 1 Cl dyy 37 0.467181 1 Cl dzz
6 -0.370739 1 Cl s 30 0.192032 1 Cl dyz
26 -0.181798 1 Cl dxx
Vector 19 Occ=0.000000D+00 E= 4.303624D-01
MO Center= -2.0D-11, -8.7D-12, -8.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.078050 1 Cl dxy 34 1.077833 1 Cl dxz
27 0.269095 1 Cl dxy 28 0.269041 1 Cl dxz
Vector 20 Occ=0.000000D+00 E= 4.335903D-01
MO Center= 3.0D-10, -3.8D-10, 5.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.898720 1 Cl s 5 -3.496560 1 Cl s
32 -2.196235 1 Cl dxx 35 -2.078317 1 Cl dyy
37 -2.078292 1 Cl dzz 22 -1.560428 1 Cl s
26 -0.198197 1 Cl dxx 29 -0.175260 1 Cl dyy
31 -0.175257 1 Cl dzz
Vector 21 Occ=0.000000D+00 E= 4.385732D-01
MO Center= -2.7D-10, 1.7D-11, -1.0D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.232877 1 Cl px 23 -1.313299 1 Cl px
16 -1.049653 1 Cl px 7 0.220372 1 Cl px
Vector 22 Occ=0.000000D+00 E= 4.390562D-01
MO Center= 1.8D-11, -8.8D-11, -1.1D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.578958 1 Cl py 21 1.578573 1 Cl pz
24 -0.928419 1 Cl py 25 -0.928190 1 Cl pz
17 -0.742153 1 Cl py 18 -0.741973 1 Cl pz
8 0.155831 1 Cl py 9 0.155794 1 Cl pz
Vector 23 Occ=0.000000D+00 E= 1.579953D+00
MO Center= 4.5D-12, 1.2D-11, -8.8D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.420185 1 Cl s 32 -3.844920 1 Cl dxx
35 -3.860008 1 Cl dyy 37 -3.860015 1 Cl dzz
4 -1.505866 1 Cl s 22 -0.923091 1 Cl s
26 -0.766023 1 Cl dxx 29 -0.738562 1 Cl dyy
31 -0.738550 1 Cl dzz 3 -0.210094 1 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.016014D+02
MO Center= 2.7D-16, 7.2D-16, -4.8D-16, 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=-9.511718D+00
MO Center= 3.4D-13, 8.1D-13, -5.4D-13, 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
Vector 3 Occ=1.000000D+00 E=-7.271432D+00
MO Center= 2.4D-14, -5.7D-13, 5.9D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.872160 1 Cl py 9 -0.872336 1 Cl pz
11 0.235882 1 Cl py 12 -0.235929 1 Cl pz
Vector 4 Occ=1.000000D+00 E=-7.266578D+00
MO Center= -2.9D-13, 5.8D-14, -3.6D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.234239 1 Cl px 10 0.333653 1 Cl px
Vector 5 Occ=1.000000D+00 E=-7.266555D+00
MO Center= 2.3D-14, -7.2D-14, -1.7D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.872828 1 Cl py 9 0.872652 1 Cl pz
11 0.235952 1 Cl py 12 0.235905 1 Cl pz
Vector 6 Occ=1.000000D+00 E=-7.982327D-01
MO Center= 6.4D-12, 9.7D-12, -4.4D-12, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719254 1 Cl s 4 -0.410671 1 Cl s
6 0.366656 1 Cl s 3 -0.230276 1 Cl s
Vector 7 Occ=1.000000D+00 E=-3.452531D-01
MO Center= -5.0D-12, 4.1D-12, -2.6D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.570935 1 Cl px 19 0.367974 1 Cl px
7 -0.353407 1 Cl px 13 0.269150 1 Cl px
Vector 8 Occ=1.000000D+00 E=-3.449367D-01
MO Center= 1.9D-12, 1.3D-12, -5.3D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.403918 1 Cl py 18 0.403834 1 Cl pz
20 0.259907 1 Cl py 21 0.259853 1 Cl pz
8 -0.249999 1 Cl py 9 -0.249948 1 Cl pz
14 0.190424 1 Cl py 15 0.190385 1 Cl pz
Vector 9 Occ=0.000000D+00 E=-2.467257D-01
MO Center= 2.7D-12, -2.5D-12, 4.7D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.391840 1 Cl py 18 -0.391920 1 Cl pz
20 0.273172 1 Cl py 21 -0.273228 1 Cl pz
8 -0.242408 1 Cl py 9 0.242458 1 Cl pz
14 0.181322 1 Cl py 15 -0.181359 1 Cl pz
Vector 10 Occ=0.000000D+00 E= 2.263778D-02
MO Center= 1.3D-11, 2.1D-11, -1.1D-11, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.897948 1 Cl s 22 -1.577338 1 Cl s
32 -0.308525 1 Cl dxx 35 -0.306181 1 Cl dyy
37 -0.306180 1 Cl dzz 4 -0.167880 1 Cl s
Vector 11 Occ=0.000000D+00 E= 6.888923D-02
MO Center= -1.3D-11, 6.2D-14, -4.6D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.424716 1 Cl px 19 -0.626620 1 Cl px
Vector 12 Occ=0.000000D+00 E= 6.913678D-02
MO Center= 3.2D-14, -5.2D-12, -5.3D-12, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.007887 1 Cl py 25 1.007663 1 Cl pz
20 -0.443699 1 Cl py 21 -0.443600 1 Cl pz
Vector 13 Occ=0.000000D+00 E= 7.517425D-02
MO Center= 7.2D-14, -1.5D-11, 1.6D-11, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.024569 1 Cl py 25 -1.024797 1 Cl pz
20 -0.479916 1 Cl py 21 0.480023 1 Cl pz
Vector 14 Occ=0.000000D+00 E= 4.371337D-01
MO Center= -3.8D-11, -8.1D-12, -8.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.749702 1 Cl dyz 32 0.688900 1 Cl dxx
35 -0.460569 1 Cl dyy 37 -0.460408 1 Cl dzz
6 0.323520 1 Cl s 30 -0.186529 1 Cl dyz
26 0.183702 1 Cl dxx
Vector 15 Occ=0.000000D+00 E= 4.373067D-01
MO Center= -2.9D-11, -1.3D-11, -1.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.078604 1 Cl dxy 34 1.078378 1 Cl dxz
27 0.268230 1 Cl dxy 28 0.268173 1 Cl dxz
Vector 16 Occ=0.000000D+00 E= 4.417094D-01
MO Center= 1.2D-09, 5.5D-10, 1.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.922182 1 Cl s 5 -3.483971 1 Cl s
35 -2.153356 1 Cl dyy 37 -2.153413 1 Cl dzz
32 -2.102894 1 Cl dxx 22 -1.544418 1 Cl s
36 0.213336 1 Cl dyz 29 -0.190945 1 Cl dyy
31 -0.190959 1 Cl dzz 26 -0.180031 1 Cl dxx
Vector 17 Occ=0.000000D+00 E= 4.429110D-01
MO Center= -1.2D-09, -5.9D-11, 8.2D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.229466 1 Cl px 23 -1.307903 1 Cl px
16 -1.058278 1 Cl px 7 0.221821 1 Cl px
Vector 18 Occ=0.000000D+00 E= 4.433799D-01
MO Center= 2.7D-11, -4.1D-10, -2.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.576511 1 Cl py 21 1.576167 1 Cl pz
24 -0.924548 1 Cl py 25 -0.924346 1 Cl pz
17 -0.748252 1 Cl py 18 -0.748089 1 Cl pz
8 0.156855 1 Cl py 9 0.156821 1 Cl pz
Vector 19 Occ=0.000000D+00 E= 4.472682D-01
MO Center= -2.3D-11, 6.8D-11, -6.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.078536 1 Cl dxy 34 -1.078761 1 Cl dxz
27 0.267923 1 Cl dxy 28 -0.267979 1 Cl dxz
Vector 20 Occ=0.000000D+00 E= 4.475896D-01
MO Center= 3.5D-14, 6.2D-11, -8.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.762681 1 Cl dyy 37 -0.762648 1 Cl dzz
29 0.189559 1 Cl dyy 31 -0.189556 1 Cl dzz
Vector 21 Occ=0.000000D+00 E= 4.562326D-01
MO Center= 2.0D-11, -8.7D-10, 8.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.564463 1 Cl py 21 -1.564804 1 Cl pz
24 -0.906368 1 Cl py 25 0.906566 1 Cl pz
17 -0.760625 1 Cl py 18 0.760790 1 Cl pz
8 0.161886 1 Cl py 9 -0.161921 1 Cl pz
Vector 22 Occ=0.000000D+00 E= 4.574427D-01
MO Center= -5.2D-12, 6.7D-10, -6.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.310887 1 Cl dyz 6 1.261645 1 Cl s
32 -0.733325 1 Cl dxx 5 -0.481334 1 Cl s
30 -0.326329 1 Cl dyz 22 -0.213499 1 Cl s
Vector 23 Occ=0.000000D+00 E= 1.597323D+00
MO Center= 4.9D-12, 1.1D-11, -7.0D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.374204 1 Cl s 32 -3.847985 1 Cl dxx
35 -3.848475 1 Cl dyy 37 -3.848475 1 Cl dzz
4 -1.514254 1 Cl s 22 -0.915988 1 Cl s
26 -0.754823 1 Cl dxx 29 -0.755141 1 Cl dyy
31 -0.755142 1 Cl dzz 3 -0.212613 1 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 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 19 20 21 14 15 16
overlap 1.000 1.000 0.997 0.970 1.000 1.000 0.998 1.000 1.000 0.971
alpha 21 22 23 24 25 26 27 28 29 30
beta 17 18 23 26 24 25 29 27 28 30
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.997 1.000 1.000 0.998
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: 15.1s wall: 15.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2511 2527 2.12e+05 6251 4233 0 0 8811
number of processes/call 1.00e+00 1.10e+00 1.07e+00 0.00e+00 0.00e+00
bytes total: 8.31e+07 2.24e+07 4.62e+07 0.00e+00 0.00e+00 7.05e+04
bytes remote: 1.39e+06 6.97e+05 1.33e+06 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 26 55
current total bytes 0 0
maximum total bytes 80104 27937416
maximum total K-bytes 81 27938
maximum total M-bytes 1 28
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: 21.6s wall: 22.7s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.