Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=66907
bylaska@archive.emsl.pnl.gov:chemdb2/61/39/tifany-134633.out00-869921-2021-11-21-9:56:31
argument 1 = /people/bylaska/Work/SNWC/tifany-134633-perm/tifany-134633.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134633-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134633-perm
######################### START NWCHEM INPUT DECK - NWJOB 678943 ########################
#
# queue_nwchem_JobId: 6199ae50d3aab570aaafdae4
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134633.nw
#nwchem_output tifany-134633.out00
#nwchem_done tifany-134633.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134633-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134633 ########################
#
# NWChemJobId: 61999e3810415a4db27fb4db
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 17:17:37 2021
# - adding tag osmiles:[Li]:osmiles to input deck.
#
# - pubchem_synonyms = ['7439-93-2', 'Li', 'Lithium', 'litio', 'CHEBI:30145', 'MFCD00134051', 'Litium', 'Lithium, 99+%, granular, dry', '3Li', 'monolithium', 'Lithium standard solution, for AAS, 1 mg-ml Li in 2% HCl', 'Hydrure de lithium [French]', 'Lith
#
# - queue_number = 134633
# - mformula = Li1
# - name = [Li]
# - smiles = [Li]
# - csmiles = [Li]
# - InChI = InChI=1S/Li
# - InChIKey = WHXSMMKQMYFTQS-UHFFFAOYSA-N
# - pubchem_cid = 3028194
# - pubchem_smiles = [Li]
# - pubchem_iupac = lithium
# - pubchem_synonym0 = 7439-93-2
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = lda
# - basis = Def2-TZVPD
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = lda
# - basis_property = Def2-TZVPD
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
# Li
#
#
#
#
#
title "swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2"
#
#vtag= osmiles:[Li]:osmiles
echo
start dft-lda-134633
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Li 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
Li library Def2-TZVPD
end
dft
direct
noio
grid nodisk
mult 2
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-lda-134633.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
2
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-lda-134633.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
3
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-lda-134633.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
1
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-lda-134633.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
2
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 134633 ########################
# queue_name: nwchem :queue_name
# label:tifany-134633.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134633 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134633:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 678943 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node245.local
program = /scratch/nwchem
date = Sat Nov 20 19:26:38 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-134633-perm/tifany-134633.nw
prefix = dft-lda-134633.
data base = /people/bylaska/Work/SNWC/tifany-134633-perm/dft-lda-134633.db
status = startup
nproc = 48
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 = /people/bylaska/Work/SNWC/tifany-134633-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134633-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
--------------------------------------------------------
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 Li 3.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Li 7.016000
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
Li 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Li (Lithium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.26926280E+03 0.000205
1 S 9.40316124E+02 0.001592
1 S 2.14221075E+02 0.008287
1 S 6.07598402E+01 0.033856
1 S 1.99151520E+01 0.111032
1 S 7.31715098E+00 0.274494
2 S 2.97246742E+00 0.237925
2 S 1.26398523E+00 0.307654
3 S 5.14274900E-01 1.000000
4 S 7.70308859E-02 1.000000
5 S 2.89388964E-02 1.000000
6 P 3.32700000E+00 1.000000
7 P 4.00000000E-01 1.000000
8 P 6.00000000E-02 1.000000
9 P 2.00972348E-02 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Li Def2-TZVPD 9 17 5s4p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
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 Li 3.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Li 7.016000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Li Def2-TZVPD 9 17 5s4p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 3
Alpha electrons : 2
Beta electrons : 1
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: 17
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 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.
--- ---------- --------- --------- ---------
Li 1.45 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 49
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -7.43265159
Non-variational initial energy
------------------------------
Total energy = -7.374132
1-e energy = -9.713447
2-e energy = 2.339315
HOMO = -0.081854
LUMO = 0.033504
Time after variat. SCF: 2.4
Time prior to 1st pass: 2.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62258210
Stack Space remaining (MW): 62.26 62258932
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -7.3385185260 -7.34D+00 2.03D-02 9.96D-03 3.0
2.65D-03 8.80D-03
d= 0,ls=0.0,diis 2 -7.3437403271 -5.22D-03 1.01D-03 4.75D-04 3.5
2.55D-04 3.55D-04
d= 0,ls=0.0,diis 3 -7.3438014402 -6.11D-05 6.50D-05 2.50D-06 3.9
2.96D-05 3.28D-06
d= 0,ls=0.0,diis 4 -7.3438021850 -7.45D-07 1.02D-05 9.95D-09 4.4
1.38D-06 5.17D-09
d= 0,ls=0.0,diis 5 -7.3438021874 -2.41D-09 2.50D-07 1.34D-11 4.9
9.27D-08 3.08D-11
Total DFT energy = -7.343802187411
One electron energy = -9.688445447071
Coulomb energy = 4.010079363011
Exchange-Corr. energy = -1.665436103351
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 2.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.874515D+00
MO Center= 5.6D-16, 4.9D-16, 4.8D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.631215 1 Li s 3 0.245748 1 Li s
1 0.240232 1 Li s
Vector 2 Occ=1.000000D+00 E=-1.162015D-01
MO Center= 3.6D-14, 2.5D-14, 3.2D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.563746 1 Li s 5 0.532576 1 Li s
2 -0.153502 1 Li s 3 -0.122220 1 Li s
1 -0.045299 1 Li s
Vector 3 Occ=0.000000D+00 E=-4.718966D-02
MO Center= 3.6D-16, 1.6D-15, -2.0D-15, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.520797 1 Li pz 13 -0.419641 1 Li py
17 0.262327 1 Li pz 16 -0.211375 1 Li py
11 0.111009 1 Li pz 12 -0.093237 1 Li px
10 -0.089448 1 Li py 15 -0.046964 1 Li px
Vector 4 Occ=0.000000D+00 E=-4.718966D-02
MO Center= -7.5D-15, 4.9D-15, 2.6D-15, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.544384 1 Li px 13 -0.353098 1 Li py
15 0.274208 1 Li px 14 -0.187055 1 Li pz
16 -0.177857 1 Li py 9 0.116037 1 Li px
17 -0.094220 1 Li pz 10 -0.075264 1 Li py
11 -0.039871 1 Li pz
Vector 5 Occ=0.000000D+00 E=-4.718966D-02
MO Center= -2.0D-14, -2.0D-14, -2.0D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.394011 1 Li py 12 0.388554 1 Li px
14 0.387043 1 Li pz 16 0.198465 1 Li py
15 0.195716 1 Li px 17 0.194955 1 Li pz
10 0.083984 1 Li py 9 0.082821 1 Li px
11 0.082499 1 Li pz
Vector 6 Occ=0.000000D+00 E= 3.993219D-02
MO Center= -1.2D-14, 2.9D-14, -1.2D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.141954 1 Li py 13 -0.924010 1 Li py
17 -0.475228 1 Li pz 15 -0.465086 1 Li px
14 0.384530 1 Li pz 12 0.376324 1 Li px
10 -0.120889 1 Li py 11 0.050308 1 Li pz
9 0.049235 1 Li px
Vector 7 Occ=0.000000D+00 E= 3.993219D-02
MO Center= -1.2D-14, 9.4D-16, 1.4D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.999472 1 Li pz 15 -0.862006 1 Li px
14 -0.808721 1 Li pz 12 0.697491 1 Li px
11 -0.105805 1 Li pz 9 0.091253 1 Li px
16 0.064863 1 Li py 13 -0.052484 1 Li py
Vector 8 Occ=0.000000D+00 E= 3.993219D-02
MO Center= 3.0D-13, 2.3D-13, 2.5D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.887044 1 Li px 17 0.722094 1 Li pz
12 -0.717750 1 Li px 16 0.661770 1 Li py
14 -0.584281 1 Li pz 13 -0.535470 1 Li py
9 -0.093903 1 Li px 11 -0.076442 1 Li pz
10 -0.070056 1 Li py
Vector 9 Occ=0.000000D+00 E= 5.245882D-02
MO Center= -2.9D-13, -2.6D-13, -2.6D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.982154 1 Li s 5 -1.850410 1 Li s
3 -0.202361 1 Li s 2 -0.142407 1 Li s
1 -0.046691 1 Li s
Vector 10 Occ=0.000000D+00 E= 4.631803D-01
MO Center= 1.6D-16, 5.1D-16, -4.7D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.758900 1 Li py 11 -0.710613 1 Li pz
13 -0.615571 1 Li py 14 0.576403 1 Li pz
16 0.312042 1 Li py 17 -0.292187 1 Li pz
9 0.232259 1 Li px 12 -0.188393 1 Li px
15 0.095499 1 Li px 7 0.034617 1 Li py
Vector 11 Occ=0.000000D+00 E= 4.631803D-01
MO Center= -4.9D-16, 1.6D-15, 1.6D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.747575 1 Li py 11 0.724303 1 Li pz
13 -0.606385 1 Li py 14 -0.587508 1 Li pz
16 0.307385 1 Li py 17 0.297816 1 Li pz
9 -0.226627 1 Li px 12 0.183825 1 Li px
15 -0.093183 1 Li px 7 0.034100 1 Li py
Vector 12 Occ=0.000000D+00 E= 4.631803D-01
MO Center= 2.7D-15, -1.8D-17, 8.7D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.014663 1 Li px 12 -0.823029 1 Li px
15 0.417205 1 Li px 11 0.324435 1 Li pz
14 -0.263161 1 Li pz 17 0.133400 1 Li pz
6 0.046283 1 Li px
Vector 13 Occ=0.000000D+00 E= 1.318252D+00
MO Center= -2.6D-15, -2.3D-15, -2.2D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.956853 1 Li s 2 -1.225443 1 Li s
4 -1.210242 1 Li s 5 0.609709 1 Li s
1 -0.124400 1 Li s
Vector 14 Occ=0.000000D+00 E= 5.675235D+00
MO Center= 9.4D-19, 3.3D-18, -5.1D-18, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.872173 1 Li pz 7 -0.567140 1 Li py
11 -0.345446 1 Li pz 10 0.224630 1 Li py
6 -0.160731 1 Li px 14 0.136902 1 Li pz
13 -0.089022 1 Li py 9 0.063662 1 Li px
17 -0.063949 1 Li pz 16 0.041584 1 Li py
Vector 15 Occ=0.000000D+00 E= 5.675235D+00
MO Center= 3.6D-18, -2.9D-18, -1.3D-18, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.783760 1 Li px 7 -0.646363 1 Li py
9 -0.310428 1 Li px 8 -0.275868 1 Li pz
10 0.256009 1 Li py 12 0.123024 1 Li px
11 0.109264 1 Li pz 13 -0.101458 1 Li py
15 -0.057467 1 Li px 16 0.047392 1 Li py
Vector 16 Occ=0.000000D+00 E= 5.675235D+00
MO Center= -1.9D-16, -1.7D-16, -1.5D-16, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.684145 1 Li px 7 0.607235 1 Li py
8 0.520941 1 Li pz 9 -0.270973 1 Li px
10 -0.240511 1 Li py 11 -0.206332 1 Li pz
12 0.107388 1 Li px 13 0.095316 1 Li py
14 0.081770 1 Li pz 15 -0.050163 1 Li px
Vector 17 Occ=0.000000D+00 E= 1.388837D+01
MO Center= -6.9D-17, -7.1D-17, -7.6D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.897892 1 Li s 1 -1.453519 1 Li s
3 -1.120033 1 Li s 4 0.413455 1 Li s
5 -0.200822 1 Li s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.866795D+00
MO Center= 6.9D-16, 5.8D-16, 5.9D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.632711 1 Li s 3 0.245297 1 Li s
1 0.239782 1 Li s
Vector 2 Occ=0.000000D+00 E=-7.671722D-02
MO Center= 2.6D-13, 2.2D-13, 2.2D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.712791 1 Li s 4 0.362126 1 Li s
2 -0.145275 1 Li s 3 -0.090268 1 Li s
1 -0.040840 1 Li s
Vector 3 Occ=0.000000D+00 E=-1.898925D-02
MO Center= -2.6D-13, -2.5D-13, -2.5D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.358492 1 Li px 16 0.346682 1 Li py
17 0.344618 1 Li pz 12 0.258820 1 Li px
13 0.250294 1 Li py 14 0.248804 1 Li pz
9 0.068837 1 Li px 10 0.066569 1 Li py
11 0.066173 1 Li pz
Vector 4 Occ=0.000000D+00 E=-1.898925D-02
MO Center= -9.3D-16, -3.1D-15, 4.1D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.475101 1 Li pz 16 -0.360700 1 Li py
14 0.343008 1 Li pz 13 -0.260414 1 Li py
15 -0.107897 1 Li px 11 0.091227 1 Li pz
12 -0.077898 1 Li px 10 -0.069260 1 Li py
Vector 5 Occ=0.000000D+00 E=-1.898925D-02
MO Center= -1.8D-14, 1.3D-14, 5.8D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.476769 1 Li px 12 0.344212 1 Li px
16 -0.342307 1 Li py 13 -0.247135 1 Li py
17 -0.151606 1 Li pz 14 -0.109455 1 Li pz
9 0.091548 1 Li px 10 -0.065729 1 Li py
11 -0.029111 1 Li pz
Vector 6 Occ=0.000000D+00 E= 5.740768D-02
MO Center= 4.9D-16, -4.5D-15, 4.0D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.911724 1 Li py 13 0.886482 1 Li py
17 0.815916 1 Li pz 14 -0.793326 1 Li pz
10 0.115815 1 Li py 11 -0.103645 1 Li pz
15 0.099463 1 Li px 12 -0.096709 1 Li px
Vector 7 Occ=0.000000D+00 E= 5.740768D-02
MO Center= 5.3D-13, 3.6D-13, 3.4D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.892048 1 Li px 12 0.867350 1 Li px
16 -0.614305 1 Li py 13 0.597297 1 Li py
17 -0.577696 1 Li pz 14 0.561702 1 Li pz
9 0.113316 1 Li px 10 0.078035 1 Li py
11 0.073384 1 Li pz
Vector 8 Occ=0.000000D+00 E= 5.740768D-02
MO Center= -6.1D-14, 4.0D-14, 5.2D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.837383 1 Li px 12 0.814199 1 Li px
17 0.712321 1 Li pz 14 -0.692600 1 Li pz
16 0.546115 1 Li py 13 -0.530995 1 Li py
9 0.106372 1 Li px 11 -0.090485 1 Li pz
10 -0.069372 1 Li py
Vector 9 Occ=0.000000D+00 E= 7.595490D-02
MO Center= -4.5D-13, -3.8D-13, -3.8D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.026466 1 Li s 5 -1.789652 1 Li s
3 -0.211351 1 Li s 2 -0.156514 1 Li s
1 -0.050810 1 Li s
Vector 10 Occ=0.000000D+00 E= 4.913875D-01
MO Center= 3.9D-15, 6.4D-16, 3.8D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.763848 1 Li px 11 0.732447 1 Li pz
12 -0.612338 1 Li px 14 -0.587166 1 Li pz
15 0.303651 1 Li px 17 0.291168 1 Li pz
10 0.124700 1 Li py 13 -0.099966 1 Li py
16 0.049572 1 Li py 6 0.036283 1 Li px
Vector 11 Occ=0.000000D+00 E= 4.913875D-01
MO Center= 1.7D-16, 2.6D-15, -6.3D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.034713 1 Li py 13 -0.829477 1 Li py
16 0.411328 1 Li py 11 -0.245775 1 Li pz
14 0.197025 1 Li pz 17 -0.097702 1 Li pz
9 0.066751 1 Li px 12 -0.053511 1 Li px
7 0.049150 1 Li py 15 0.026536 1 Li px
Vector 12 Occ=0.000000D+00 E= 4.913875D-01
MO Center= -1.6D-16, 4.8D-17, 1.6D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.739982 1 Li px 11 -0.733900 1 Li pz
12 -0.593206 1 Li px 14 0.588330 1 Li pz
15 0.294164 1 Li px 17 -0.291746 1 Li pz
10 -0.222060 1 Li py 13 0.178014 1 Li py
16 -0.088275 1 Li py 6 0.035150 1 Li px
Vector 13 Occ=0.000000D+00 E= 1.341012D+00
MO Center= -5.7D-15, -4.9D-15, -4.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.957191 1 Li s 2 -1.223574 1 Li s
4 -1.213938 1 Li s 5 0.607046 1 Li s
1 -0.124659 1 Li s
Vector 14 Occ=0.000000D+00 E= 5.683392D+00
MO Center= -1.9D-18, 6.5D-18, -4.7D-18, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.832431 1 Li py 8 -0.598379 1 Li pz
10 -0.331419 1 Li py 6 -0.238630 1 Li px
11 0.238235 1 Li pz 13 0.131005 1 Li py
9 0.095006 1 Li px 14 -0.094171 1 Li pz
16 -0.061091 1 Li py 17 0.043914 1 Li pz
Vector 15 Occ=0.000000D+00 E= 5.683392D+00
MO Center= -2.0D-16, -4.1D-17, 2.1D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.024617 1 Li px 9 -0.407934 1 Li px
7 0.214062 1 Li py 12 0.161250 1 Li px
8 -0.110820 1 Li pz 10 -0.085225 1 Li py
15 -0.075195 1 Li px 11 0.044121 1 Li pz
13 0.033688 1 Li py
Vector 16 Occ=0.000000D+00 E= 5.683392D+00
MO Center= 6.6D-18, -1.2D-16, -1.7D-16, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.858839 1 Li pz 7 0.607601 1 Li py
11 -0.341933 1 Li pz 10 -0.241906 1 Li py
14 0.135161 1 Li pz 13 0.095622 1 Li py
17 -0.063029 1 Li pz 16 -0.044591 1 Li py
6 -0.034050 1 Li px
Vector 17 Occ=0.000000D+00 E= 1.390242D+01
MO Center= -8.0D-17, -1.1D-16, -1.3D-16, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.898137 1 Li s 1 -1.453565 1 Li s
3 -1.120911 1 Li s 4 0.413704 1 Li s
5 -0.200793 1 Li s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 4 5 3 6 8 7 9 11
overlap 1.000 0.995 0.977 0.977 0.978 0.890 0.886 0.974 0.995 0.859
alpha 11 12 13 14 15 16 17
beta 12 10 13 14 15 16 17
overlap 0.762 0.891 1.000 0.862 0.627 0.716 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 3
Alpha electrons : 2
Beta electrons : 1
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: 17
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 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.
--- ---------- --------- --------- ---------
Li 1.45 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 49
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.02 |
----------------------------------------
| WALL | 0.01 | 0.02 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -7.34380219 0.0D+00 0.00000 0.00000 0.00000 0.00000 6.3
ok ok ok ok
Warning ... line search gradient +ve 1.00000000000000
0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Li Def2-TZVPD 9 17 5s4p
The DFT is already converged
Total DFT energy = -7.343802187411
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -7.343802 mode=accept
new step=-1.00 predicted energy= -7.343802
--------
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 Li 3.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Li 7.016000
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Li Def2-TZVPD 9 17 5s4p
The DFT is already converged
Total DFT energy = -7.343802187411
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 3
Alpha electrons : 2
Beta electrons : 1
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: 17
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 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.
--- ---------- --------- --------- ---------
Li 1.45 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 49
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.02 |
----------------------------------------
| WALL | 0.01 | 0.02 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -7.34380219 0.0D+00 0.00000 0.00000 0.00000 0.00000 8.0
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -7.34380219 0.0D+00 0.00000 0.00000 0.00000 0.00000 8.0
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 Li 3.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Li 7.016000
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: 5.5s wall: 7.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Li Def2-TZVPD 9 17 5s4p
The DFT is already converged
Total DFT energy = -7.343802187411
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134633-perm/dft-lda-134633.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 8.7 date: Sat Nov 20 19:26:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 9.6
Time prior to 1st pass: 9.6
Total DFT energy = -7.343802187442
One electron energy = -9.688443470800
Coulomb energy = 4.010076188903
Exchange-Corr. energy = -1.665434905545
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 1.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.010000 0.000000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 11.8 date: Sat Nov 20 19:26:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 12.6
Time prior to 1st pass: 12.7
Total DFT energy = -7.343802187442
One electron energy = -9.688443470800
Coulomb energy = 4.010076188903
Exchange-Corr. energy = -1.665434905545
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 1.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li -0.010000 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 14.8 date: Sat Nov 20 19:26:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 15.6
Time prior to 1st pass: 15.6
Total DFT energy = -7.343802187442
One electron energy = -9.688443470800
Coulomb energy = 4.010076188903
Exchange-Corr. energy = -1.665434905545
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 1.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.000000 0.010000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 17.8 date: Sat Nov 20 19:26:55 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 18.6
Time prior to 1st pass: 18.6
Total DFT energy = -7.343802187442
One electron energy = -9.688443470800
Coulomb energy = 4.010076188903
Exchange-Corr. energy = -1.665434905545
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.000000 -0.010000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 20.9 date: Sat Nov 20 19:26:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 21.6
Time prior to 1st pass: 21.7
Total DFT energy = -7.343802187442
One electron energy = -9.688443470800
Coulomb energy = 4.010076188903
Exchange-Corr. energy = -1.665434905545
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 1.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.000000 0.000000 0.010000 0.000000 0.000000 -0.000000
atom: 1 xyz: 3(-) wall time: 23.8 date: Sat Nov 20 19:27:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 24.6
Time prior to 1st pass: 24.6
Total DFT energy = -7.343802187442
One electron energy = -9.688443470800
Coulomb energy = 4.010076188903
Exchange-Corr. energy = -1.665434905545
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 1.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Li 0.000000 0.000000 -0.010000 0.000000 0.000000 0.000000
finite difference hessian delta = 1.000000000000000E-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
/people/bylaska/Work/SNWC/tifany-134633-perm/dft-lda-134633.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134633-perm/dft-lda-134633.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
--------------------------------------------------------------------------
Li 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 7.0160000D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -2.06004D-29
2 0.00000D+00 -2.06004D-29
3 0.00000D+00 0.00000D+00 -2.06004D-29
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 31.784 cal/mol-K
- Translational = 31.784 cal/mol-K (mol. weight = 7.0160)
- 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: 15.9s wall: 18.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Li Def2-TZVPD 9 17 5s4p
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 3.000 2.223
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
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 = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 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 : 3
Alpha electrons : 2
Beta electrons : 1
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: 17
number of shells: 9
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 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.
--- ---------- --------- --------- ---------
Li 1.45 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 49
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=lda formula=Li1 charge=0 mult=2
Time after variat. SCF: 27.8
Time prior to 1st pass: 27.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257666
Stack Space remaining (MW): 62.26 62258932
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -7.3438021874 -7.34D+00 1.00D-08 1.85D-14 28.5
1.39D-09 3.16D-15
d= 0,ls=0.0,diis 2 -7.3438021874 -8.88D-15 1.81D-09 5.53D-16 28.9
4.31D-10 8.94D-16
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257122
Stack Space remaining (MW): 62.26 62258932
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -7.3438021874 5.33D-15 1.78D-10 3.91D-18 29.9
4.54D-12 2.67D-20
Total DFT energy = -7.343802187418
One electron energy = -9.688443456653
Coulomb energy = 4.010076166714
Exchange-Corr. energy = -1.665434897479
Nuclear repulsion energy = 0.000000000000
COSMO energy = -0.000000000000
Numeric. integr. density = 3.000000000736
Total iterative time = 2.1s
COSMO solvation results
-----------------------
gas phase energy = -7.343802187418
sol phase energy = -7.343802187418
(electrostatic) solvation energy = -0.000000000000 ( -0.00 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.874516D+00
MO Center= -1.8D-18, -2.0D-18, -1.7D-19, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.631215 1 Li s 3 0.245748 1 Li s
1 0.240232 1 Li s
Vector 2 Occ=1.000000D+00 E=-1.162017D-01
MO Center= -2.1D-14, -2.0D-14, -2.2D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.563746 1 Li s 5 0.532576 1 Li s
2 -0.153502 1 Li s 3 -0.122220 1 Li s
1 -0.045299 1 Li s
Vector 3 Occ=0.000000D+00 E=-4.718982D-02
MO Center= 3.6D-14, 1.9D-14, 3.2D-15, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.592756 1 Li px 13 0.319135 1 Li py
15 0.298573 1 Li px 16 0.160750 1 Li py
9 0.126348 1 Li px 10 0.068025 1 Li py
14 0.053049 1 Li pz 17 0.026721 1 Li pz
Vector 4 Occ=0.000000D+00 E=-4.718982D-02
MO Center= 5.0D-16, -1.0D-15, 6.5D-16, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.530165 1 Li py 14 -0.330910 1 Li pz
16 0.267046 1 Li py 12 -0.255822 1 Li px
17 -0.166680 1 Li pz 15 -0.128859 1 Li px
10 0.113006 1 Li py 11 -0.070534 1 Li pz
9 -0.054529 1 Li px
Vector 5 Occ=0.000000D+00 E=-4.718982D-02
MO Center= -7.8D-15, 1.1D-14, 2.3D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.586264 1 Li pz 17 0.295303 1 Li pz
13 0.270368 1 Li py 12 -0.198032 1 Li px
16 0.136185 1 Li py 11 0.124964 1 Li pz
15 -0.099749 1 Li px 10 0.057630 1 Li py
9 -0.042211 1 Li px
Vector 6 Occ=0.000000D+00 E= 3.993207D-02
MO Center= 1.5D-14, 8.5D-15, 4.1D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.110766 1 Li px 12 -0.898774 1 Li px
16 0.643709 1 Li py 13 -0.520856 1 Li py
17 0.313122 1 Li pz 14 -0.253362 1 Li pz
9 -0.117587 1 Li px 10 -0.068144 1 Li py
11 -0.033147 1 Li pz
Vector 7 Occ=0.000000D+00 E= 3.993207D-02
MO Center= 1.1D-15, -3.4D-16, -3.3D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.243841 1 Li pz 14 -1.006451 1 Li pz
15 -0.426521 1 Li px 12 0.345119 1 Li px
11 -0.131674 1 Li pz 16 0.130947 1 Li py
13 -0.105956 1 Li py 9 0.045152 1 Li px
Vector 8 Occ=0.000000D+00 E= 3.993207D-02
MO Center= -1.2D-15, 2.4D-15, -6.5D-16, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.146603 1 Li py 13 -0.927772 1 Li py
15 -0.574879 1 Li px 12 0.465162 1 Li px
17 -0.317840 1 Li pz 14 0.257180 1 Li pz
10 -0.121381 1 Li py 9 0.060857 1 Li px
11 0.033647 1 Li pz
Vector 9 Occ=0.000000D+00 E= 5.245864D-02
MO Center= -2.2D-14, -1.8D-14, -5.8D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.982154 1 Li s 5 -1.850410 1 Li s
3 -0.202361 1 Li s 2 -0.142407 1 Li s
1 -0.046691 1 Li s
Vector 10 Occ=0.000000D+00 E= 4.631801D-01
MO Center= -9.2D-17, -5.7D-17, -6.1D-17, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.787550 1 Li px 12 -0.638810 1 Li px
11 0.524681 1 Li pz 10 0.489203 1 Li py
14 -0.425587 1 Li pz 13 -0.396810 1 Li py
15 0.323822 1 Li px 17 0.215736 1 Li pz
16 0.201149 1 Li py 6 0.035924 1 Li px
Vector 11 Occ=0.000000D+00 E= 4.631801D-01
MO Center= 8.9D-18, 6.3D-18, -1.9D-17, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.926710 1 Li pz 14 -0.751688 1 Li pz
9 -0.428756 1 Li px 17 0.381041 1 Li pz
12 0.347779 1 Li px 10 -0.303678 1 Li py
13 0.246324 1 Li py 15 -0.176294 1 Li px
16 -0.124865 1 Li py 8 0.042271 1 Li pz
Vector 12 Occ=0.000000D+00 E= 4.631801D-01
MO Center= 1.8D-17, -2.8D-17, -8.6D-19, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.896272 1 Li py 13 -0.726998 1 Li py
9 -0.575133 1 Li px 12 0.466511 1 Li px
16 0.368526 1 Li py 15 -0.236481 1 Li px
7 0.040883 1 Li py 11 0.027610 1 Li pz
6 -0.026234 1 Li px
Vector 13 Occ=0.000000D+00 E= 1.318252D+00
MO Center= 8.4D-17, 1.2D-16, 1.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.956853 1 Li s 2 -1.225443 1 Li s
4 -1.210242 1 Li s 5 0.609709 1 Li s
1 -0.124400 1 Li s
Vector 14 Occ=0.000000D+00 E= 5.675234D+00
MO Center= 7.5D-18, 1.8D-17, -8.9D-18, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.883132 1 Li py 8 -0.436700 1 Li pz
6 0.370863 1 Li px 10 -0.349787 1 Li py
11 0.172966 1 Li pz 9 -0.146890 1 Li px
13 0.138622 1 Li py 14 -0.068547 1 Li pz
16 -0.064753 1 Li py 12 0.058213 1 Li px
Vector 15 Occ=0.000000D+00 E= 5.675234D+00
MO Center= 1.0D-17, 1.9D-18, 1.3D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.811403 1 Li pz 6 0.659013 1 Li px
11 -0.321377 1 Li pz 9 -0.261019 1 Li px
14 0.127363 1 Li pz 7 0.124485 1 Li py
12 0.103443 1 Li px 17 -0.059493 1 Li pz
10 -0.049305 1 Li py 15 -0.048320 1 Li px
Vector 16 Occ=0.000000D+00 E= 5.675234D+00
MO Center= 3.5D-18, -2.7D-18, -2.4D-18, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.732347 1 Li px 7 -0.559240 1 Li py
8 -0.509006 1 Li pz 9 -0.290065 1 Li px
10 0.221501 1 Li py 11 0.201605 1 Li pz
12 0.114954 1 Li px 13 -0.087782 1 Li py
14 -0.079897 1 Li pz 15 -0.053697 1 Li px
Vector 17 Occ=0.000000D+00 E= 1.388837D+01
MO Center= 4.9D-18, 9.2D-18, 1.3D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.897892 1 Li s 1 -1.453519 1 Li s
3 -1.120033 1 Li s 4 0.413455 1 Li s
5 -0.200822 1 Li s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.866795D+00
MO Center= -8.2D-18, -8.0D-19, -2.9D-18, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.632711 1 Li s 3 0.245297 1 Li s
1 0.239782 1 Li s
Vector 2 Occ=0.000000D+00 E=-7.671731D-02
MO Center= -1.7D-14, 3.3D-14, -8.3D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.712789 1 Li s 4 0.362127 1 Li s
2 -0.145275 1 Li s 3 -0.090268 1 Li s
1 -0.040840 1 Li s
Vector 3 Occ=0.000000D+00 E=-1.898929D-02
MO Center= -1.7D-16, 2.3D-16, 1.1D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.588297 1 Li pz 14 0.424733 1 Li pz
16 0.118024 1 Li py 11 0.112963 1 Li pz
15 -0.086274 1 Li px 13 0.085210 1 Li py
12 -0.062287 1 Li px
Vector 4 Occ=0.000000D+00 E=-1.898929D-02
MO Center= 2.3D-15, 1.1D-15, 1.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.543715 1 Li px 12 0.392547 1 Li px
16 0.266744 1 Li py 13 0.192582 1 Li py
9 0.104403 1 Li px 10 0.051220 1 Li py
17 0.026222 1 Li pz
Vector 5 Occ=0.000000D+00 E=-1.898929D-02
MO Center= 3.4D-14, -7.1D-14, 1.9D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.531398 1 Li py 13 0.383654 1 Li py
15 -0.253765 1 Li px 12 -0.183211 1 Li px
17 -0.143824 1 Li pz 14 -0.103837 1 Li pz
10 0.102038 1 Li py 9 -0.048727 1 Li px
11 -0.027617 1 Li pz
Vector 6 Occ=0.000000D+00 E= 5.740760D-02
MO Center= 2.4D-15, 2.1D-15, 3.1D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.857514 1 Li pz 14 0.833772 1 Li pz
15 -0.664603 1 Li px 12 0.646202 1 Li px
16 -0.574306 1 Li py 13 0.558405 1 Li py
11 0.108929 1 Li pz 9 0.084424 1 Li px
10 0.072954 1 Li py
Vector 7 Occ=0.000000D+00 E= 5.740760D-02
MO Center= 7.3D-16, 8.6D-16, -1.1D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.872923 1 Li pz 14 0.848754 1 Li pz
16 0.660424 1 Li py 13 -0.642138 1 Li py
15 0.555608 1 Li px 12 -0.540225 1 Li px
11 0.110887 1 Li pz 10 -0.083893 1 Li py
9 -0.070578 1 Li px
Vector 8 Occ=0.000000D+00 E= 5.740760D-02
MO Center= -5.0D-16, 5.0D-16, 5.6D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.869746 1 Li px 16 0.860737 1 Li py
12 0.845665 1 Li px 13 -0.836905 1 Li py
9 0.110483 1 Li px 10 -0.109339 1 Li py
17 0.097618 1 Li pz 14 -0.094916 1 Li pz
Vector 9 Occ=0.000000D+00 E= 7.595478D-02
MO Center= -2.2D-14, 3.3D-14, -1.5D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.026465 1 Li s 5 -1.789652 1 Li s
3 -0.211351 1 Li s 2 -0.156514 1 Li s
1 -0.050810 1 Li s
Vector 10 Occ=0.000000D+00 E= 4.913872D-01
MO Center= 2.9D-17, -6.1D-17, 7.3D-18, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.953481 1 Li py 13 -0.764358 1 Li py
9 -0.461520 1 Li px 16 0.379036 1 Li py
12 0.369977 1 Li px 15 -0.183467 1 Li px
11 -0.115608 1 Li pz 14 0.092677 1 Li pz
17 -0.045957 1 Li pz 7 0.045291 1 Li py
Vector 11 Occ=0.000000D+00 E= 4.913872D-01
MO Center= -2.7D-17, -1.4D-17, -1.2D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.873660 1 Li px 12 -0.700369 1 Li px
10 0.470041 1 Li py 11 0.388937 1 Li pz
13 -0.376808 1 Li py 15 0.347305 1 Li px
14 -0.311791 1 Li pz 16 0.186855 1 Li py
17 0.154614 1 Li pz 6 0.041499 1 Li px
Vector 12 Occ=0.000000D+00 E= 4.913872D-01
MO Center= -4.2D-18, -7.8D-19, 1.0D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.985320 1 Li pz 14 -0.789881 1 Li pz
9 -0.399011 1 Li px 17 0.391693 1 Li pz
12 0.319867 1 Li px 15 -0.158618 1 Li px
10 -0.073668 1 Li py 13 0.059056 1 Li py
8 0.046803 1 Li pz 16 -0.029285 1 Li py
Vector 13 Occ=0.000000D+00 E= 1.341012D+00
MO Center= 2.1D-17, -1.4D-17, 9.1D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.957191 1 Li s 2 -1.223574 1 Li s
4 -1.213938 1 Li s 5 0.607046 1 Li s
1 -0.124659 1 Li s
Vector 14 Occ=0.000000D+00 E= 5.683392D+00
MO Center= 8.5D-18, -1.8D-18, 1.0D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.794580 1 Li pz 6 0.675502 1 Li px
11 -0.316349 1 Li pz 9 -0.268940 1 Li px
7 -0.142417 1 Li py 14 0.125048 1 Li pz
12 0.106308 1 Li px 17 -0.058313 1 Li pz
10 0.056701 1 Li py 15 -0.049574 1 Li px
Vector 15 Occ=0.000000D+00 E= 5.683392D+00
MO Center= -3.0D-19, -5.8D-18, -7.8D-19, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.041764 1 Li py 10 -0.414761 1 Li py
13 0.163949 1 Li py 8 0.140340 1 Li pz
16 -0.076453 1 Li py 11 -0.055874 1 Li pz
6 0.054557 1 Li px
Vector 16 Occ=0.000000D+00 E= 5.683392D+00
MO Center= 2.0D-17, 1.2D-18, -1.7D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.805396 1 Li px 8 -0.675937 1 Li pz
9 -0.320655 1 Li px 11 0.269113 1 Li pz
12 0.126750 1 Li px 14 -0.106376 1 Li pz
15 -0.059107 1 Li px 17 0.049606 1 Li pz
7 0.048879 1 Li py
Vector 17 Occ=0.000000D+00 E= 1.390242D+01
MO Center= 5.2D-17, 2.7D-17, 4.5D-17, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.898137 1 Li s 1 -1.453565 1 Li s
3 -1.120911 1 Li s 4 0.413704 1 Li s
5 -0.200793 1 Li s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 4 5 3 6 7 8 9 11
overlap 1.000 0.995 0.977 0.943 0.942 0.830 0.746 0.878 0.995 0.988
alpha 11 12 13 14 15 16 17
beta 12 10 13 15 14 16 17
overlap 0.975 0.984 1.000 0.793 0.968 0.818 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7500 (Exact = 0.7500)
Task times cpu: 2.9s wall: 3.5s
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-lda-134633.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 2 is plotted
max element 0.471147783182262
Task times cpu: 0.5s wall: 0.7s
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-lda-134633.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 3 is plotted
max element 8.160620640637584E-002
Task times cpu: 0.5s wall: 0.8s
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-lda-134633.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 1 is plotted
max element 2.55410132342463
Task times cpu: 0.5s wall: 0.8s
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-lda-134633.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 2 is plotted
max element 0.428146180357597
Task times cpu: 0.5s wall: 0.7s
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: 1359 1359 2167 1879 559 0 0 200
number of processes/call 3.91e+13 1.14e+13 1.31e+14 0.00e+00 0.00e+00
bytes total: 3.74e+06 1.71e+06 1.26e+06 0.00e+00 0.00e+00 1.60e+03
bytes remote: 3.61e+05 2.11e+05 2.61e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 145656 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 55
current total bytes 0 0
maximum total bytes 80152 29246936
maximum total K-bytes 81 29247
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, 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. J. 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, 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: 26.3s wall: 35.5s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### 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.