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=58831
bylaska@archive.emsl.pnl.gov:chemdb2/3/33/nwchemarrows.out-696582-2020-12-14-20:37:3
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 113416 ########################
#
# NWChemJobId: 5fd3fdfb6c9126ecd1e125b9
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Dec 11 15:17:05 2020
# - adding tag osmiles:COc1c[c]c(cc1O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['4-methoxybenzene-1,3-diol', '6100-60-3', '4-METHOXYRESORCINOL', '1,3-Benzenediol, 4-methoxy-', '3-hydroxy-4-methoxy phenol', '4-Methoxy-1,3-benzenediol', 'methoxyresorcinol', '4-methoxyresorcine', '2,4-dihydroxyanisole', 'SCHEMBL
#
# - queue_number = 113416
# - mformula = C7H7O3
# - name = COc1c[c]c(cc1O)O
# - smiles = COc1c[c]c(cc1O)O
# - csmiles = COc1c[c]c(cc1O)O
# - InChI = InChI=1S/C7H7O3/c1-10-7-3-2-5(8)4-6(7)9/h3-4,8-9H,1H3
# - InChIKey = DAVKWZJOVYIJBI-UHFFFAOYSA-N
# - pubchem_cid = 3083936
# - pubchem_smiles = COC1=C(C=C(C=C1)O)O
# - pubchem_iupac = 4-methoxybenzene-1,3-diol
# - pubchem_synonym0 = 4-methoxybenzene-1,3-diol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - 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
#
#
#
# H
#
#
# \
# H \ H
# \_ \ _/
# \_ | _/
# \ \ _/
# \ _/
# O H __________/
# |
# |
# |
# | |
# | |
# | |
# |
# |
# H __ O
# _/ \_
# __ __/ __ \__ _
# \__ _/ _/ \__ __/
# \__ _/ _/ \_ __/
# \_/ _/ \___/
# | _/ |
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ |
# H |_ \__ _
# \_ __/ \_ \__ _/ \__
# \_ __/ \__ \_ __/ \__
# \ __/ \_ __/ \__
# \_ _/
# O \_./ H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C7H7O3 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:COc1c[c]c(cc1O)O:osmiles
echo
start dft-b3lyp-113416
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
C 3.07132 -1.07256 0.31713
O 2.80757 0.32232 0.29770
C 3.24705 1.05068 -0.77423
C 2.95526 2.41753 -0.65619
C 3.32516 3.32031 -1.64986
C 3.99267 2.85533 -2.77453
C 4.29361 1.50705 -2.92024
C 3.92019 0.60272 -1.91947
O 4.22975 -0.71771 -2.09717
O 4.36929 3.71389 -3.76569
H 2.66723 -1.47046 1.25354
H 4.14694 -1.27520 0.31869
H 2.55529 -1.58595 -0.50014
H 2.43273 2.78341 0.22375
H 4.81576 1.18112 -3.81400
H 4.68544 -0.82470 -2.94844
H 4.08487 4.60820 -3.50630
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
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 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-113416.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
37
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-113416.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
38
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 113416 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = arrow3
program = /home/bylaska/bin/nwchem
date = Mon Dec 14 09:57:05 2020
compiled = Thu_Oct_18_13:52:39_2018
source = /home/bylaska/nwchem-releases/nwchem-new
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-113416.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-113416.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O3 charge=-1 mult=1
--------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.56529233 -2.36092685 1.90286315
2 O 8.0000 -0.82904233 -0.96604685 1.88343315
3 C 6.0000 -0.38956233 -0.23768685 0.81150315
4 C 6.0000 -0.68135233 1.12916315 0.92954315
5 C 6.0000 -0.31145233 2.03194315 -0.06412685
6 C 6.0000 0.35605767 1.56696315 -1.18879685
7 C 6.0000 0.65699767 0.21868315 -1.33450685
8 C 6.0000 0.28357767 -0.68564685 -0.33373685
9 O 8.0000 0.59313767 -2.00607685 -0.51143685
10 O 8.0000 0.73267767 2.42552315 -2.17995685
11 H 1.0000 -0.96938233 -2.75882685 2.83927315
12 H 1.0000 0.51032767 -2.56356685 1.90442315
13 H 1.0000 -1.08132233 -2.87431685 1.08559315
14 H 1.0000 -1.20388233 1.49504315 1.80948315
15 H 1.0000 1.17914767 -0.10724685 -2.22826685
16 H 1.0000 1.04882767 -2.11306685 -1.36270685
17 H 1.0000 0.44825767 3.31983315 -1.92056685
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 507.7353310045
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.41973
2 Stretch 1 11 1.09475
3 Stretch 1 12 1.09454
4 Stretch 1 13 1.09443
5 Stretch 2 3 1.36846
6 Stretch 3 4 1.40262
7 Stretch 3 8 1.40191
8 Stretch 4 5 1.39256
9 Stretch 4 14 1.08683
10 Stretch 5 6 1.38804
11 Stretch 6 7 1.38912
12 Stretch 6 10 1.36432
13 Stretch 7 8 1.39957
14 Stretch 7 15 1.08521
15 Stretch 8 9 1.36782
16 Stretch 9 16 0.97147
17 Stretch 10 17 0.97364
18 Bend 1 2 3 118.29364
19 Bend 2 1 11 107.47167
20 Bend 2 1 12 111.37551
21 Bend 2 1 13 111.28872
22 Bend 2 3 4 112.70228
23 Bend 2 3 8 128.61080
24 Bend 3 4 5 121.09410
25 Bend 3 4 14 119.75003
26 Bend 3 8 7 120.38327
27 Bend 3 8 9 121.55115
28 Bend 4 3 8 118.68681
29 Bend 4 5 6 119.25742
30 Bend 5 4 14 119.15584
31 Bend 5 6 7 120.95167
32 Bend 5 6 10 120.70286
33 Bend 6 7 8 119.62656
34 Bend 6 7 15 118.82489
35 Bend 6 10 17 107.68827
36 Bend 7 6 10 118.34547
37 Bend 7 8 9 118.06552
38 Bend 8 7 15 121.54855
39 Bend 8 9 16 109.04518
40 Bend 11 1 12 107.11111
41 Bend 11 1 13 107.11002
42 Bend 12 1 13 112.18328
43 Torsion 1 2 3 4 -178.42123
44 Torsion 1 2 3 8 1.69936
45 Torsion 2 3 4 5 179.96685
46 Torsion 2 3 4 14 0.01834
47 Torsion 2 3 8 7 -179.98484
48 Torsion 2 3 8 9 0.11236
49 Torsion 3 2 1 11 178.73128
50 Torsion 3 2 1 12 61.70252
51 Torsion 3 2 1 13 -64.28920
52 Torsion 3 4 5 6 0.04712
53 Torsion 3 8 7 6 -0.05143
54 Torsion 3 8 7 15 179.95950
55 Torsion 3 8 9 16 179.58382
56 Torsion 4 3 8 7 0.14197
57 Torsion 4 3 8 9 -179.76083
58 Torsion 4 5 6 7 0.04729
59 Torsion 4 5 6 10 -179.97283
60 Torsion 5 4 3 8 -0.14055
61 Torsion 5 6 7 8 -0.04504
62 Torsion 5 6 7 15 179.94433
63 Torsion 5 6 10 17 0.04714
64 Torsion 6 5 4 14 179.99593
65 Torsion 6 7 8 9 179.85470
66 Torsion 7 6 10 17 -179.97247
67 Torsion 7 8 9 16 -0.32115
68 Torsion 8 3 4 14 179.91093
69 Torsion 8 7 6 10 179.97462
70 Torsion 9 8 7 15 -0.13438
71 Torsion 10 6 7 15 -0.03601
XYZ format geometry
-------------------
17
geometry
C -0.56529233 -2.36092685 1.90286315
O -0.82904233 -0.96604685 1.88343315
C -0.38956233 -0.23768685 0.81150315
C -0.68135233 1.12916315 0.92954315
C -0.31145233 2.03194315 -0.06412685
C 0.35605767 1.56696315 -1.18879685
C 0.65699767 0.21868315 -1.33450685
C 0.28357767 -0.68564685 -0.33373685
O 0.59313767 -2.00607685 -0.51143685
O 0.73267767 2.42552315 -2.17995685
H -0.96938233 -2.75882685 2.83927315
H 0.51032767 -2.56356685 1.90442315
H -1.08132233 -2.87431685 1.08559315
H -1.20388233 1.49504315 1.80948315
H 1.17914767 -0.10724685 -2.22826685
H 1.04882767 -2.11306685 -1.36270685
H 0.44825767 3.31983315 -1.92056685
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.68290 | 1.41973
3 C | 2 O | 2.58602 | 1.36846
4 C | 3 C | 2.65057 | 1.40262
5 C | 4 C | 2.63155 | 1.39256
6 C | 5 C | 2.62302 | 1.38804
7 C | 6 C | 2.62506 | 1.38912
8 C | 3 C | 2.64923 | 1.40191
8 C | 7 C | 2.64480 | 1.39957
9 O | 8 C | 2.58481 | 1.36782
10 O | 6 C | 2.57819 | 1.36432
11 H | 1 C | 2.06878 | 1.09475
12 H | 1 C | 2.06839 | 1.09454
13 H | 1 C | 2.06818 | 1.09443
14 H | 4 C | 2.05381 | 1.08683
15 H | 7 C | 2.05075 | 1.08521
16 H | 9 O | 1.83582 | 0.97147
17 H | 10 O | 1.83991 | 0.97364
------------------------------------------------------------------------------
number of included internuclear distances: 17
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 11 H | 107.47
2 O | 1 C | 12 H | 111.38
2 O | 1 C | 13 H | 111.29
11 H | 1 C | 12 H | 107.11
11 H | 1 C | 13 H | 107.11
12 H | 1 C | 13 H | 112.18
1 C | 2 O | 3 C | 118.29
2 O | 3 C | 4 C | 112.70
2 O | 3 C | 8 C | 128.61
4 C | 3 C | 8 C | 118.69
3 C | 4 C | 5 C | 121.09
3 C | 4 C | 14 H | 119.75
5 C | 4 C | 14 H | 119.16
4 C | 5 C | 6 C | 119.26
5 C | 6 C | 7 C | 120.95
5 C | 6 C | 10 O | 120.70
7 C | 6 C | 10 O | 118.35
6 C | 7 C | 8 C | 119.63
6 C | 7 C | 15 H | 118.82
8 C | 7 C | 15 H | 121.55
3 C | 8 C | 7 C | 120.38
3 C | 8 C | 9 O | 121.55
7 C | 8 C | 9 O | 118.07
8 C | 9 O | 16 H | 109.05
6 C | 10 O | 17 H | 107.69
------------------------------------------------------------------------------
number of included internuclear angles: 25
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: