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=72669
bylaska@archive.emsl.pnl.gov:chemdb2/22/7/tifany-153565.out00-477715-2022-4-19-14:59:50
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 74875 ########################
#
# NWChemJobId: 59610e0e49db9876b8d00c1d
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jul 8 09:53:04 2017
# - adding tag osmiles:O=C(O)OC(Cl)(Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['SCHEMBL215279', 'Carbonic acid trichloromethyl ester']
#
# - queue_number = 74875
# - mformula = C2Cl3H1O3
# - name = O=C(O)OC(Cl)(Cl)Cl
# - smiles = O=C(O)OC(Cl)(Cl)Cl
# - csmiles = OC(=O)OC(Cl)(Cl)Cl
# - InChI = InChI=1S/C2HCl3O3/c3-2(4,5)8-1(6)7/h(H,6,7)
# - InChIKey = LAYPMCGIWDGYKX-UHFFFAOYSA-N
# - pubchem_cid = 17966038
# - pubchem_smiles = C(=O)(O)OC(Cl)(Cl)Cl
# - pubchem_iupac = trichloromethyl hydrogen carbonate
# - pubchem_synonym0 = SCHEMBL215279
# - theory = pspw
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - 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
#
#
#
#
# Cl
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# Cl ______________|_
# / \_
# / \__
# / \_
# | \_
# / \_
# /
# / O
# /
#
#
#
# Cl
# |
# |
# |
# |
# |
# |
# |
# __|
# _/ | H
# __/ _\_
# _/ __/ \_ __
# _/ __/ \__ _/
# _/ __/ \_ _/
# _/ \__ _/
#
# O O
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C2Cl3H1O3 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:O=C(O)OC(Cl)(Cl)Cl:osmiles
echo
start pspw-pbe-C2Cl3H1O3-74875
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 1.57390 -1.48443 -1.35168
C 1.90580 -0.39159 -0.93845
O 1.40069 0.76935 -1.38597
O 2.80721 -0.10287 0.00786
C 3.47337 -1.22273 0.59814
Cl 4.49402 -2.09322 -0.57104
Cl 4.59249 -0.51591 1.83226
Cl 2.36094 -2.29343 1.48221
H 1.84143 1.49235 -0.90106
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
end
end
driver; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C2Cl3H1O3-74875.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 74875 ########################
================================================================================
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 = we13550
program = /home/bylaska/bin/nwchem
date = Sat Jul 8 10:21:03 2017
compiled = Mon_Feb_20_12:31:35_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29044
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-C2Cl3H1O3-74875.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.db
status = startup
nproc = 2
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: ovb theory=pspw xc=pbe formula=C2Cl3H1O3 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.55084432 -0.36987670 -1.60005580
2 C 6.0000 -1.21894432 0.72296330 -1.18682580
3 O 8.0000 -1.72405432 1.88390330 -1.63434580
4 O 8.0000 -0.31753432 1.01168330 -0.24051580
5 C 6.0000 0.34862568 -0.10817670 0.34976420
6 Cl 17.0000 1.36927568 -0.97866670 -0.81941580
7 Cl 17.0000 1.46774568 0.59864330 1.58388420
8 Cl 17.0000 -0.76380432 -1.17887670 1.23383420
9 H 1.0000 -1.28331432 2.60690330 -1.14943580
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.4353950617
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 1.21458
2 Stretch 2 3 1.34283
3 Stretch 2 4 1.33843
4 Stretch 3 9 0.97577
5 Stretch 4 5 1.43048
6 Stretch 5 6 1.77946
7 Stretch 5 7 1.80972
8 Stretch 5 8 1.77918
9 Bend 1 2 3 124.17452
10 Bend 1 2 4 128.21961
11 Bend 2 3 9 107.76243
12 Bend 2 4 5 115.88142
13 Bend 3 2 4 107.60574
14 Bend 4 5 6 112.26838
15 Bend 4 5 7 105.28492
16 Bend 4 5 8 112.64295
17 Bend 6 5 7 106.52488
18 Bend 6 5 8 112.99925
19 Bend 7 5 8 106.42968
20 Torsion 1 2 3 9 -179.26910
21 Torsion 1 2 4 5 0.66622
22 Torsion 2 4 5 6 65.20301
23 Torsion 2 4 5 7 -179.29567
24 Torsion 2 4 5 8 -63.72042
25 Torsion 3 2 4 5 -179.20506
26 Torsion 4 2 3 9 0.60867
XYZ format geometry
-------------------
9
geometry
O -1.55084432 -0.36987670 -1.60005580
C -1.21894432 0.72296330 -1.18682580
O -1.72405432 1.88390330 -1.63434580
O -0.31753432 1.01168330 -0.24051580
C 0.34862568 -0.10817670 0.34976420
Cl 1.36927568 -0.97866670 -0.81941580
Cl 1.46774568 0.59864330 1.58388420
Cl -0.76380432 -1.17887670 1.23383420
H -1.28331432 2.60690330 -1.14943580
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.29523 | 1.21458
3 O | 2 C | 2.53758 | 1.34283
4 O | 2 C | 2.52927 | 1.33843
5 C | 4 O | 2.70322 | 1.43048
6 Cl | 5 C | 3.36268 | 1.77946
7 Cl | 5 C | 3.41987 | 1.80972
8 Cl | 5 C | 3.36216 | 1.77918
9 H | 3 O | 1.84393 | 0.97577
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 O | 124.17
1 O | 2 C | 4 O | 128.22
3 O | 2 C | 4 O | 107.61
2 C | 3 O | 9 H | 107.76
2 C | 4 O | 5 C | 115.88
4 O | 5 C | 6 Cl | 112.27
4 O | 5 C | 7 Cl | 105.28
4 O | 5 C | 8 Cl | 112.64
6 Cl | 5 C | 7 Cl | 106.52
6 Cl | 5 C | 8 Cl | 113.00
7 Cl | 5 C | 8 Cl | 106.43
------------------------------------------------------------------------------
number of included internuclear angles: 11
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C2Cl3H1O3 charge=0 mult=1 machinejob:Shirky
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) = 1.0D-07
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 = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
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 O 8.0000 -1.55084432 -0.36987670 -1.60005580
2 C 6.0000 -1.21894432 0.72296330 -1.18682580
3 O 8.0000 -1.72405432 1.88390330 -1.63434580
4 O 8.0000 -0.31753432 1.01168330 -0.24051580
5 C 6.0000 0.34862568 -0.10817670 0.34976420
6 Cl 17.0000 1.36927568 -0.97866670 -0.81941580
7 Cl 17.0000 1.46774568 0.59864330 1.58388420
8 Cl 17.0000 -0.76380432 -1.17887670 1.23383420
9 H 1.0000 -1.28331432 2.60690330 -1.14943580
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.4353950617
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:21:03 2017 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for Cl
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-C2Cl3H1O3-74875.movecs
- spin, nalpha, nbeta: 1 24 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
Warning - Gram-Schmidt being performed on psi: 24.000000000000000 16.209841007908537 24.000000000000000 7.7901589920914631
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.278 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 17447 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 7203 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:21:17 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1002335181E+03 -0.92696E+00 0.92109E+01
- 10 steepest descent iterations performed
20 -0.1031845914E+03 -0.11074E+00 0.10291E+00
- 10 steepest descent iterations performed
30 -0.1035352971E+03 -0.21744E-02 0.64952E-02
40 -0.1035404139E+03 -0.24258E-04 0.53886E-04
50 -0.1035404529E+03 -0.21947E-06 0.50523E-06
60 -0.1035404531E+03 -0.86330E-07 0.10404E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:22:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1035404531E+03 ( -0.11504E+02/ion)
total orbital energy: -0.2510518900E+02 ( -0.10460E+01/electron)
hartree energy : 0.1613335990E+03 ( 0.67222E+01/electron)
exc-corr energy : -0.2313226617E+02 ( -0.96384E+00/electron)
ion-ion energy : 0.7656323576E+02 ( 0.85070E+01/ion)
kinetic (planewave) : 0.5280708293E+02 ( 0.22003E+01/electron)
V_local (planewave) : -0.3823496453E+03 ( -0.15931E+02/electron)
V_nl (planewave) : 0.1123754063E+02 ( 0.46823E+00/electron)
V_Coul (planewave) : 0.3226671980E+03 ( 0.13444E+02/electron)
V_xc. (planewave) : -0.2946736526E+02 ( -0.12278E+01/electron)
Virial Coefficient : -0.1475413289E+01
orbital energies:
-0.2401973E+00 ( -6.536eV)
-0.2561603E+00 ( -6.971eV)
-0.2706803E+00 ( -7.366eV)
-0.2718626E+00 ( -7.398eV)
-0.2768111E+00 ( -7.532eV)
-0.3019640E+00 ( -8.217eV)
-0.3031348E+00 ( -8.249eV)
-0.3089271E+00 ( -8.406eV)
-0.3163437E+00 ( -8.608eV)
-0.3792360E+00 ( -10.320eV)
-0.3849045E+00 ( -10.474eV)
-0.4197367E+00 ( -11.422eV)
-0.4236021E+00 ( -11.527eV)
-0.4719304E+00 ( -12.842eV)
-0.4807086E+00 ( -13.081eV)
-0.5257587E+00 ( -14.307eV)
-0.5755486E+00 ( -15.662eV)
-0.6598256E+00 ( -17.955eV)
-0.7620161E+00 ( -20.736eV)
-0.7690840E+00 ( -20.928eV)
-0.8565526E+00 ( -23.308eV)
-0.1039419E+01 ( -28.284eV)
-0.1089983E+01 ( -29.660eV)
-0.1168208E+01 ( -31.789eV)
Total PSPW energy : -0.1035404531E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4696, 0.3483, -0.4531 )
spin down ( -0.4696, 0.3483, -0.4531 )
total ( -0.4696, 0.3483, -0.4531 )
ionic ( -0.4648, 0.3664, -0.4472 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2310, 0.8714, 0.2836 ) au
|mu| = 0.9450 au, 2.4019 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.134805E+02
main loop : 0.768286E+02
epilogue : 0.136522E+00
total : 0.904456E+02
cputime/step: 0.505451E+00 ( 152 evalulations, 52 linesearches)
Time spent doing total step percent
total time : 0.904477E+02 0.595051E+00 100.0 %
i/o time : 0.130365E+02 0.857667E-01 14.4 %
FFTs : 0.644287E+01 0.423873E-01 7.1 %
dot products : 0.325669E+01 0.214256E-01 3.6 %
geodesic : 0.866882E+01 0.570317E-01 9.6 %
fmf_dgemm : 0.743816E+01 0.489353E-01 8.2 %
m_diagonalize : 0.186934E-01 0.122983E-03 0.0 %
exchange correlation : 0.123389E+02 0.811768E-01 13.6 %
local pseudopotentials : 0.348711E-02 0.229415E-04 0.0 %
non-local pseudopotentials : 0.884778E+01 0.582091E-01 9.8 %
hartree potentials : 0.865200E-01 0.569210E-03 0.1 %
ion-ion interaction : 0.188189E-01 0.123808E-03 0.0 %
structure factors : 0.365363E+00 0.240370E-02 0.4 %
phase factors : 0.541210E-04 0.356059E-06 0.0 %
masking and packing : 0.399616E+01 0.262905E-01 4.4 %
queue fft : 0.339573E+02 0.223403E+00 37.5 %
queue fft (serial) : 0.125828E+02 0.827817E-01 13.9 %
queue fft (message passing): 0.196030E+02 0.128967E+00 21.7 %
non-local psp FFM : 0.236274E+01 0.155443E-01 2.6 %
non-local psp FMF : 0.577956E+01 0.380234E-01 6.4 %
non-local psp FFM A : 0.247734E+00 0.162983E-02 0.3 %
non-local psp FFM B : 0.197695E+01 0.130063E-01 2.2 %
>>> JOB COMPLETED AT Sat Jul 8 10:22:34 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:22:34 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C2Cl3H1O3-74875.movecs
new_filename: pspw-pbe-C2Cl3H1O3-74875.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 50886 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 20483 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:23:11 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1052490072E+03 -0.67012E-03 0.19270E+00
20 -0.1052503230E+03 -0.10864E-04 0.62943E-04
30 -0.1052503479E+03 -0.33432E-06 0.61715E-06
40 -0.1052503485E+03 -0.98441E-07 0.56999E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:25:26 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1052503485E+03 ( -0.11694E+02/ion)
total orbital energy: -0.2462121942E+02 ( -0.10259E+01/electron)
hartree energy : 0.1636438340E+03 ( 0.68185E+01/electron)
exc-corr energy : -0.2352533991E+02 ( -0.98022E+00/electron)
ion-ion energy : 0.7656323576E+02 ( 0.85070E+01/ion)
kinetic (planewave) : 0.5786783546E+02 ( 0.24112E+01/electron)
V_local (planewave) : -0.3877739402E+03 ( -0.16157E+02/electron)
V_nl (planewave) : 0.7974026383E+01 ( 0.33225E+00/electron)
V_Coul (planewave) : 0.3272876680E+03 ( 0.13637E+02/electron)
V_xc. (planewave) : -0.2997680901E+02 ( -0.12490E+01/electron)
Virial Coefficient : -0.1425473309E+01
orbital energies:
-0.2513990E+00 ( -6.841eV)
-0.2594646E+00 ( -7.060eV)
-0.2743142E+00 ( -7.465eV)
-0.2767474E+00 ( -7.531eV)
-0.2875619E+00 ( -7.825eV)
-0.3067994E+00 ( -8.349eV)
-0.3092235E+00 ( -8.414eV)
-0.3120718E+00 ( -8.492eV)
-0.3256658E+00 ( -8.862eV)
-0.3736790E+00 ( -10.168eV)
-0.3775703E+00 ( -10.274eV)
-0.4170374E+00 ( -11.348eV)
-0.4227966E+00 ( -11.505eV)
-0.4724166E+00 ( -12.855eV)
-0.4758499E+00 ( -12.949eV)
-0.5220015E+00 ( -14.204eV)
-0.5685238E+00 ( -15.470eV)
-0.6510738E+00 ( -17.717eV)
-0.7643109E+00 ( -20.798eV)
-0.7730049E+00 ( -21.035eV)
-0.8511519E+00 ( -23.161eV)
-0.9510088E+00 ( -25.878eV)
-0.9980995E+00 ( -27.160eV)
-0.1088837E+01 ( -29.629eV)
Total PSPW energy : -0.1052503485E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4731, 0.3486, -0.4567 )
spin down ( -0.4731, 0.3486, -0.4567 )
total ( -0.4731, 0.3486, -0.4567 )
ionic ( -0.4648, 0.3664, -0.4472 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3993, 0.8581, 0.4563 ) au
|mu| = 1.0507 au, 2.6704 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.372553E+02
main loop : 0.135179E+03
epilogue : 0.409004E+00
total : 0.172843E+03
cputime/step: 0.175557E+01 ( 77 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.172845E+03 0.224474E+01 100.0 %
i/o time : 0.361396E+02 0.469346E+00 20.9 %
FFTs : 0.133735E+02 0.173682E+00 7.7 %
dot products : 0.582486E+01 0.756476E-01 3.4 %
geodesic : 0.176352E+02 0.229028E+00 10.2 %
fmf_dgemm : 0.142472E+02 0.185028E+00 8.2 %
m_diagonalize : 0.114066E-01 0.148138E-03 0.0 %
exchange correlation : 0.222572E+02 0.289055E+00 12.9 %
local pseudopotentials : 0.209391E-01 0.271937E-03 0.0 %
non-local pseudopotentials : 0.137070E+02 0.178013E+00 7.9 %
hartree potentials : 0.137920E+00 0.179116E-02 0.1 %
ion-ion interaction : 0.472851E-01 0.614092E-03 0.0 %
structure factors : 0.557665E+00 0.724240E-02 0.3 %
phase factors : 0.739098E-04 0.959867E-06 0.0 %
masking and packing : 0.792322E+01 0.102899E+00 4.6 %
queue fft : 0.607352E+02 0.788769E+00 35.1 %
queue fft (serial) : 0.212833E+02 0.276406E+00 12.3 %
queue fft (message passing): 0.368409E+02 0.478454E+00 21.3 %
non-local psp FFM : 0.374290E+01 0.486091E-01 2.2 %
non-local psp FMF : 0.875736E+01 0.113732E+00 5.1 %
non-local psp FFM A : 0.497009E+00 0.645467E-02 0.3 %
non-local psp FFM B : 0.304628E+01 0.395620E-01 1.8 %
>>> JOB COMPLETED AT Sat Jul 8 10:25:26 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:25:26 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C2Cl3H1O3-74875.movecs
new_filename: pspw-pbe-C2Cl3H1O3-74875.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 96169 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 37540 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:26:41 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053050945E+03 -0.50663E-05 0.76977E-03
20 -0.1053051071E+03 -0.16855E-06 0.42884E-06
30 -0.1053051073E+03 -0.91588E-07 0.14453E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:29:40 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053051073E+03 ( -0.11701E+02/ion)
total orbital energy: -0.2457433612E+02 ( -0.10239E+01/electron)
hartree energy : 0.1637457262E+03 ( 0.68227E+01/electron)
exc-corr energy : -0.2352969181E+02 ( -0.98040E+00/electron)
ion-ion energy : 0.7656323576E+02 ( 0.85070E+01/ion)
kinetic (planewave) : 0.5799250617E+02 ( 0.24164E+01/electron)
V_local (planewave) : -0.3880232079E+03 ( -0.16168E+02/electron)
V_nl (planewave) : 0.7946324266E+01 ( 0.33110E+00/electron)
V_Coul (planewave) : 0.3274914524E+03 ( 0.13645E+02/electron)
V_xc. (planewave) : -0.2998141100E+02 ( -0.12492E+01/electron)
Virial Coefficient : -0.1423750201E+01
orbital energies:
-0.2505514E+00 ( -6.818eV)
-0.2585823E+00 ( -7.036eV)
-0.2734549E+00 ( -7.441eV)
-0.2758589E+00 ( -7.507eV)
-0.2867733E+00 ( -7.804eV)
-0.3058528E+00 ( -8.323eV)
-0.3083104E+00 ( -8.390eV)
-0.3111792E+00 ( -8.468eV)
-0.3248439E+00 ( -8.840eV)
-0.3725862E+00 ( -10.139eV)
-0.3765942E+00 ( -10.248eV)
-0.4160263E+00 ( -11.321eV)
-0.4220263E+00 ( -11.484eV)
-0.4716155E+00 ( -12.833eV)
-0.4751492E+00 ( -12.930eV)
-0.5214007E+00 ( -14.188eV)
-0.5678115E+00 ( -15.451eV)
-0.6502577E+00 ( -17.695eV)
-0.7646168E+00 ( -20.806eV)
-0.7732250E+00 ( -21.041eV)
-0.8504909E+00 ( -23.143eV)
-0.9482310E+00 ( -25.803eV)
-0.9954250E+00 ( -27.087eV)
-0.1086305E+01 ( -29.560eV)
Total PSPW energy : -0.1053051073E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4730, 0.3484, -0.4566 )
spin down ( -0.4730, 0.3484, -0.4566 )
total ( -0.4730, 0.3484, -0.4566 )
ionic ( -0.4648, 0.3664, -0.4472 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3923, 0.8644, 0.4502 ) au
|mu| = 1.0506 au, 2.6702 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.739007E+02
main loop : 0.179618E+03
epilogue : 0.780401E+00
total : 0.254299E+03
cputime/step: 0.352193E+01 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.254301E+03 0.498630E+01 100.0 %
i/o time : 0.708474E+02 0.138917E+01 27.9 %
FFTs : 0.186705E+02 0.366088E+00 7.3 %
dot products : 0.539559E+01 0.105796E+00 2.1 %
geodesic : 0.186489E+02 0.365664E+00 7.3 %
fmf_dgemm : 0.166871E+02 0.327197E+00 6.6 %
m_diagonalize : 0.807141E-02 0.158263E-03 0.0 %
exchange correlation : 0.298379E+02 0.585058E+00 11.7 %
local pseudopotentials : 0.525062E-01 0.102953E-02 0.0 %
non-local pseudopotentials : 0.179571E+02 0.352100E+00 7.1 %
hartree potentials : 0.178387E+00 0.349779E-02 0.1 %
ion-ion interaction : 0.916879E-01 0.179780E-02 0.0 %
structure factors : 0.663167E+00 0.130033E-01 0.3 %
phase factors : 0.741482E-04 0.145389E-05 0.0 %
masking and packing : 0.145523E+02 0.285338E+00 5.7 %
queue fft : 0.826606E+02 0.162080E+01 32.5 %
queue fft (serial) : 0.294932E+02 0.578299E+00 11.6 %
queue fft (message passing): 0.499991E+02 0.980374E+00 19.7 %
non-local psp FFM : 0.477624E+01 0.936518E-01 1.9 %
non-local psp FMF : 0.120409E+02 0.236096E+00 4.7 %
non-local psp FFM A : 0.789003E+00 0.154707E-01 0.3 %
non-local psp FFM B : 0.373836E+01 0.733011E-01 1.5 %
>>> JOB COMPLETED AT Sat Jul 8 10:29:41 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:29:41 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C2Cl3H1O3-74875.movecs
new_filename: pspw-pbe-C2Cl3H1O3-74875.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:31:22 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053383278E+03 -0.93540E-06 0.76315E-03
20 -0.1053383298E+03 -0.98529E-07 0.41538E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:34:43 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053383298E+03 ( -0.11704E+02/ion)
total orbital energy: -0.2456956689E+02 ( -0.10237E+01/electron)
hartree energy : 0.1637858130E+03 ( 0.68244E+01/electron)
exc-corr energy : -0.2354110483E+02 ( -0.98088E+00/electron)
ion-ion energy : 0.7656323576E+02 ( 0.85070E+01/ion)
kinetic (planewave) : 0.5809576439E+02 ( 0.24207E+01/electron)
V_local (planewave) : -0.3881255788E+03 ( -0.16172E+02/electron)
V_nl (planewave) : 0.7883540627E+01 ( 0.32848E+00/electron)
V_Coul (planewave) : 0.3275716261E+03 ( 0.13649E+02/electron)
V_xc. (planewave) : -0.2999491918E+02 ( -0.12498E+01/electron)
Virial Coefficient : -0.1422914943E+01
orbital energies:
-0.2507987E+00 ( -6.825eV)
-0.2586539E+00 ( -7.038eV)
-0.2735173E+00 ( -7.443eV)
-0.2759906E+00 ( -7.510eV)
-0.2871909E+00 ( -7.815eV)
-0.3059307E+00 ( -8.325eV)
-0.3084696E+00 ( -8.394eV)
-0.3112879E+00 ( -8.471eV)
-0.3252199E+00 ( -8.850eV)
-0.3725047E+00 ( -10.136eV)
-0.3765778E+00 ( -10.247eV)
-0.4158998E+00 ( -11.317eV)
-0.4221886E+00 ( -11.488eV)
-0.4715341E+00 ( -12.831eV)
-0.4753276E+00 ( -12.934eV)
-0.5213966E+00 ( -14.188eV)
-0.5679060E+00 ( -15.454eV)
-0.6502684E+00 ( -17.695eV)
-0.7646858E+00 ( -20.808eV)
-0.7733372E+00 ( -21.044eV)
-0.8503685E+00 ( -23.140eV)
-0.9468257E+00 ( -25.765eV)
-0.9939565E+00 ( -27.047eV)
-0.1084947E+01 ( -29.523eV)
Total PSPW energy : -0.1053383298E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4731, 0.3484, -0.4566 )
spin down ( -0.4731, 0.3484, -0.4566 )
total ( -0.4731, 0.3484, -0.4566 )
ionic ( -0.4648, 0.3664, -0.4472 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3955, 0.8644, 0.4530 ) au
|mu| = 1.0530 au, 2.6763 Debye
Translation force removed: ( -0.00030 0.00177 -0.00016)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.011603 0.032762 0.014408 )
2 C ( -0.033223 -0.029527 -0.036839 )
3 O ( 0.007103 0.007386 0.007293 )
4 O ( 0.026461 -0.021296 0.026906 )
5 C ( 0.011943 0.005831 0.013066 )
6 Cl ( -0.007764 -0.000702 0.001076 )
7 Cl ( -0.006591 0.000527 -0.007011 )
8 Cl ( 0.001508 0.000388 -0.007595 )
9 H ( -0.008915 -0.012302 -0.009527 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.875668E-01
|F|/nion = 0.972964E-02
max|Fatom|= 0.577300E-01 ( 2.969eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.101338E+03
main loop : 0.203356E+03
epilogue : 0.106817E+01
total : 0.305763E+03
cputime/step: 0.508391E+01 ( 40 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.305765E+03 0.764412E+01 100.0 %
i/o time : 0.966078E+02 0.241519E+01 31.6 %
FFTs : 0.200919E+02 0.502296E+00 6.6 %
dot products : 0.675711E+01 0.168928E+00 2.2 %
geodesic : 0.230201E+02 0.575502E+00 7.5 %
fmf_dgemm : 0.210525E+02 0.526312E+00 6.9 %
m_diagonalize : 0.594306E-02 0.148576E-03 0.0 %
exchange correlation : 0.320536E+02 0.801341E+00 10.5 %
local pseudopotentials : 0.171848E+00 0.429620E-02 0.1 %
non-local pseudopotentials : 0.250525E+02 0.626312E+00 8.2 %
hartree potentials : 0.216037E+00 0.540091E-02 0.1 %
ion-ion interaction : 0.203701E+00 0.509253E-02 0.1 %
structure factors : 0.835742E+00 0.208935E-01 0.3 %
phase factors : 0.660419E-04 0.165105E-05 0.0 %
masking and packing : 0.154664E+02 0.386661E+00 5.1 %
queue fft : 0.892457E+02 0.223114E+01 29.2 %
queue fft (serial) : 0.302367E+02 0.755918E+00 9.9 %
queue fft (message passing): 0.555385E+02 0.138846E+01 18.2 %
non-local psp FFM : 0.584680E+01 0.146170E+00 1.9 %
non-local psp FMF : 0.166588E+02 0.416470E+00 5.4 %
non-local psp FFM A : 0.117069E+01 0.292672E-01 0.4 %
non-local psp FFM B : 0.436704E+01 0.109176E+00 1.4 %
>>> JOB COMPLETED AT Sat Jul 8 10:34:47 2017 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -105.33832981 0.0D+00 0.03919 0.01149 0.00000 0.00000 823.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21458 0.03919
2 Stretch 2 3 1.34283 -0.00079
3 Stretch 2 4 1.33843 -0.03287
4 Stretch 3 9 0.97577 0.01653
5 Stretch 4 5 1.43048 0.01185
6 Stretch 5 6 1.77946 0.00570
7 Stretch 5 7 1.80972 0.00826
8 Stretch 5 8 1.77918 0.00599
9 Bend 1 2 3 124.17452 0.00193
10 Bend 1 2 4 128.21961 0.00332
11 Bend 2 3 9 107.76243 -0.00278
12 Bend 2 4 5 115.88142 -0.00967
13 Bend 3 2 4 107.60574 -0.00525
14 Bend 4 5 6 112.26838 0.00245
15 Bend 4 5 7 105.28492 0.00491
16 Bend 4 5 8 112.64295 0.00233
17 Bend 6 5 7 106.52488 -0.00582
18 Bend 6 5 8 112.99925 0.00122
19 Bend 7 5 8 106.42968 -0.00593
20 Torsion 1 2 3 9 -179.26910 0.00003
21 Torsion 1 2 4 5 0.66622 -0.00012
22 Torsion 2 4 5 6 65.20301 0.00309
23 Torsion 2 4 5 7 -179.29567 0.00026
24 Torsion 2 4 5 8 -63.72042 -0.00273
25 Torsion 3 2 4 5 -179.20506 -0.00012
26 Torsion 4 2 3 9 0.60867 0.00004
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:34:47 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:34:50 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053346260E+03 -0.32148E-02 0.15145E+00
- 10 steepest descent iterations performed
20 -0.1053427653E+03 -0.73885E-04 0.34182E-03
30 -0.1053430456E+03 -0.62526E-05 0.10673E-04
40 -0.1053430722E+03 -0.70461E-06 0.58594E-06
50 -0.1053430746E+03 -0.98600E-07 0.34124E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:44:40 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053430746E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2458307618E+02 ( -0.10243E+01/electron)
hartree energy : 0.1636123124E+03 ( 0.68172E+01/electron)
exc-corr energy : -0.2357728287E+02 ( -0.98239E+00/electron)
ion-ion energy : 0.7638773655E+02 ( 0.84875E+01/ion)
kinetic (planewave) : 0.5826896209E+02 ( 0.24279E+01/electron)
V_local (planewave) : -0.3878650259E+03 ( -0.16161E+02/electron)
V_nl (planewave) : 0.7830223109E+01 ( 0.32626E+00/electron)
V_Coul (planewave) : 0.3272246248E+03 ( 0.13634E+02/electron)
V_xc. (planewave) : -0.3004186026E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1421889721E+01
orbital energies:
-0.2566480E+00 ( -6.984eV)
-0.2604064E+00 ( -7.086eV)
-0.2732497E+00 ( -7.436eV)
-0.2740094E+00 ( -7.456eV)
-0.2927773E+00 ( -7.967eV)
-0.3041465E+00 ( -8.276eV)
-0.3050739E+00 ( -8.302eV)
-0.3103133E+00 ( -8.444eV)
-0.3236827E+00 ( -8.808eV)
-0.3729596E+00 ( -10.149eV)
-0.3762881E+00 ( -10.239eV)
-0.4181611E+00 ( -11.379eV)
-0.4242300E+00 ( -11.544eV)
-0.4647142E+00 ( -12.646eV)
-0.4710324E+00 ( -12.818eV)
-0.5181866E+00 ( -14.101eV)
-0.5755187E+00 ( -15.661eV)
-0.6470276E+00 ( -17.607eV)
-0.7684510E+00 ( -20.911eV)
-0.7721250E+00 ( -21.011eV)
-0.8471411E+00 ( -23.052eV)
-0.9632032E+00 ( -26.210eV)
-0.9976937E+00 ( -27.149eV)
-0.1074499E+01 ( -29.239eV)
Total PSPW energy : -0.1053430746E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4691, 0.3490, -0.4529 )
spin down ( -0.4691, 0.3490, -0.4529 )
total ( -0.4691, 0.3490, -0.4529 )
ionic ( -0.4622, 0.3667, -0.4446 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3353, 0.8526, 0.3952 ) au
|mu| = 0.9977 au, 2.5359 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.309457E+01
main loop : 0.590971E+03
epilogue : 0.106632E+01
total : 0.595132E+03
cputime/step: 0.500823E+01 ( 118 evalulations, 48 linesearches)
Time spent doing total step percent
total time : 0.595134E+03 0.504351E+01 100.0 %
i/o time : 0.240577E+01 0.203878E-01 0.4 %
FFTs : 0.571791E+02 0.484569E+00 9.6 %
dot products : 0.179588E+02 0.152193E+00 3.0 %
geodesic : 0.641780E+02 0.543882E+00 10.8 %
fmf_dgemm : 0.591883E+02 0.501595E+00 9.9 %
m_diagonalize : 0.178678E-01 0.151422E-03 0.0 %
exchange correlation : 0.943307E+02 0.799413E+00 15.9 %
local pseudopotentials : 0.807500E-01 0.684322E-03 0.0 %
non-local pseudopotentials : 0.698256E+02 0.591742E+00 11.7 %
hartree potentials : 0.594718E+00 0.503999E-02 0.1 %
ion-ion interaction : 0.241695E+00 0.204826E-02 0.0 %
structure factors : 0.189886E+01 0.160921E-01 0.3 %
phase factors : 0.717640E-04 0.608169E-06 0.0 %
masking and packing : 0.442599E+02 0.375084E+00 7.4 %
queue fft : 0.262992E+03 0.222874E+01 44.2 %
queue fft (serial) : 0.879678E+02 0.745490E+00 14.8 %
queue fft (message passing): 0.164796E+03 0.139658E+01 27.7 %
non-local psp FFM : 0.172930E+02 0.146551E+00 2.9 %
non-local psp FMF : 0.488791E+02 0.414230E+00 8.2 %
non-local psp FFM A : 0.344674E+01 0.292096E-01 0.6 %
non-local psp FFM B : 0.129614E+02 0.109842E+00 2.2 %
>>> JOB COMPLETED AT Sat Jul 8 10:44:42 2017 <<<
Line search:
step= 1.00 grad=-1.1D-02 hess= 6.6D-03 energy= -105.343075 mode=downhill
new step= 0.86 predicted energy= -105.343205
--------
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 O 8.0000 -1.57534276 -0.31924345 -1.62368043
2 C 6.0000 -1.23189160 0.72954243 -1.20026628
3 O 8.0000 -1.72577009 1.90046801 -1.63670440
4 O 8.0000 -0.29664569 0.95610539 -0.22067762
5 C 6.0000 0.37815795 -0.13372003 0.37980011
6 Cl 17.0000 1.36429567 -1.00571485 -0.80639155
7 Cl 17.0000 1.46100494 0.65364491 1.58026485
8 Cl 17.0000 -0.74616962 -1.20593106 1.23059951
9 H 1.0000 -1.30048766 2.61334831 -1.16605635
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 652.6579273695
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2650697950 0.0017107506 0.2620762314
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:44:42 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:44:45 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053430457E+03 -0.64102E-04 0.30018E-02
20 -0.1053432042E+03 -0.28989E-05 0.73729E-05
30 -0.1053432134E+03 -0.23327E-06 0.28275E-06
40 -0.1053432139E+03 -0.90624E-07 0.72995E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:51:17 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053432139E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2458037181E+02 ( -0.10242E+01/electron)
hartree energy : 0.1636245507E+03 ( 0.68177E+01/electron)
exc-corr energy : -0.2357170405E+02 ( -0.98215E+00/electron)
ion-ion energy : 0.7639880859E+02 ( 0.84888E+01/ion)
kinetic (planewave) : 0.5824186300E+02 ( 0.24267E+01/electron)
V_local (planewave) : -0.3878746242E+03 ( -0.16161E+02/electron)
V_nl (planewave) : 0.7837892035E+01 ( 0.32658E+00/electron)
V_Coul (planewave) : 0.3272491014E+03 ( 0.13635E+02/electron)
V_xc. (planewave) : -0.3003460402E+02 ( -0.12514E+01/electron)
Virial Coefficient : -0.1422039587E+01
orbital energies:
-0.2558652E+00 ( -6.963eV)
-0.2602649E+00 ( -7.082eV)
-0.2737143E+00 ( -7.448eV)
-0.2740107E+00 ( -7.456eV)
-0.2919510E+00 ( -7.944eV)
-0.3047278E+00 ( -8.292eV)
-0.3053483E+00 ( -8.309eV)
-0.3103595E+00 ( -8.445eV)
-0.3239503E+00 ( -8.815eV)
-0.3732844E+00 ( -10.158eV)
-0.3759662E+00 ( -10.231eV)
-0.4178007E+00 ( -11.369eV)
-0.4237960E+00 ( -11.532eV)
-0.4654976E+00 ( -12.667eV)
-0.4715383E+00 ( -12.831eV)
-0.5186291E+00 ( -14.113eV)
-0.5743724E+00 ( -15.630eV)
-0.6475452E+00 ( -17.621eV)
-0.7679414E+00 ( -20.897eV)
-0.7723290E+00 ( -21.016eV)
-0.8476662E+00 ( -23.066eV)
-0.9608924E+00 ( -26.147eV)
-0.9972085E+00 ( -27.136eV)
-0.1075526E+01 ( -29.267eV)
Total PSPW energy : -0.1053432139E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4697, 0.3489, -0.4534 )
spin down ( -0.4697, 0.3489, -0.4534 )
total ( -0.4697, 0.3489, -0.4534 )
ionic ( -0.4625, 0.3667, -0.4450 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3450, 0.8532, 0.4046 ) au
|mu| = 1.0053 au, 2.5550 Debye
Translation force removed: ( -0.00016 -0.00079 -0.00031)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.001125 -0.006358 -0.000993 )
2 C ( -0.009450 0.000880 -0.010412 )
3 O ( 0.006495 0.000539 0.006700 )
4 O ( 0.008329 0.001775 0.008555 )
5 C ( 0.000542 0.011888 0.001522 )
6 Cl ( -0.001764 -0.000502 0.001801 )
7 Cl ( -0.003269 -0.002353 -0.003594 )
8 Cl ( 0.001860 0.000221 -0.001667 )
9 H ( -0.000638 0.001794 -0.000224 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.257664E-01
|F|/nion = 0.286293E-02
max|Fatom|= 0.140887E-01 ( 0.724eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301257E+01
main loop : 0.395000E+03
epilogue : 0.106531E+01
total : 0.399078E+03
cputime/step: 0.506410E+01 ( 78 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.399080E+03 0.511641E+01 100.0 %
i/o time : 0.232450E+01 0.298013E-01 0.6 %
FFTs : 0.384546E+02 0.493008E+00 9.6 %
dot products : 0.128250E+02 0.164423E+00 3.2 %
geodesic : 0.455878E+02 0.584459E+00 11.4 %
fmf_dgemm : 0.414800E+02 0.531795E+00 10.4 %
m_diagonalize : 0.125458E-01 0.160844E-03 0.0 %
exchange correlation : 0.624025E+02 0.800032E+00 15.6 %
local pseudopotentials : 0.170875E+00 0.219071E-02 0.0 %
non-local pseudopotentials : 0.474249E+02 0.608011E+00 11.9 %
hartree potentials : 0.411986E+00 0.528188E-02 0.1 %
ion-ion interaction : 0.300613E+00 0.385401E-02 0.1 %
structure factors : 0.140160E+01 0.179692E-01 0.4 %
phase factors : 0.729561E-04 0.935334E-06 0.0 %
masking and packing : 0.295715E+02 0.379122E+00 7.4 %
queue fft : 0.173788E+03 0.222805E+01 43.5 %
queue fft (serial) : 0.581430E+02 0.745423E+00 14.6 %
queue fft (message passing): 0.108886E+03 0.139598E+01 27.3 %
non-local psp FFM : 0.114228E+02 0.146446E+00 2.9 %
non-local psp FMF : 0.323156E+02 0.414302E+00 8.1 %
non-local psp FFM A : 0.227439E+01 0.291588E-01 0.6 %
non-local psp FFM B : 0.856514E+01 0.109810E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 10:51:21 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -105.34321395 -4.9D-03 0.00865 0.00332 0.04640 0.10669 1817.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18203 -0.00720
2 Stretch 2 3 1.34367 0.00355
3 Stretch 2 4 1.37318 -0.00865
4 Stretch 3 9 0.95424 -0.00015
5 Stretch 4 5 1.41550 0.00703
6 Stretch 5 6 1.77197 0.00144
7 Stretch 5 7 1.79823 0.00597
8 Stretch 5 8 1.77133 0.00160
9 Bend 1 2 3 123.37088 -0.00370
10 Bend 1 2 4 126.85756 -0.00157
11 Bend 2 3 9 109.08716 -0.00117
12 Bend 2 4 5 120.01861 0.00042
13 Bend 3 2 4 109.77142 0.00527
14 Bend 4 5 6 111.11303 -0.00104
15 Bend 4 5 7 103.48287 -0.00121
16 Bend 4 5 8 111.54350 -0.00069
17 Bend 6 5 7 109.10138 -0.00002
18 Bend 6 5 8 112.14170 0.00260
19 Bend 7 5 8 109.06327 0.00008
20 Torsion 1 2 3 9 -179.29708 0.00026
21 Torsion 1 2 4 5 0.76935 -0.00004
22 Torsion 2 4 5 6 63.53978 0.00107
23 Torsion 2 4 5 7 -179.50399 -0.00010
24 Torsion 2 4 5 8 -62.39076 -0.00102
25 Torsion 3 2 4 5 -179.09660 0.00025
26 Torsion 4 2 3 9 0.57449 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:51:21 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:51:24 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053429729E+03 -0.44949E-03 0.18987E-01
20 -0.1053440035E+03 -0.15959E-04 0.51821E-04
30 -0.1053440503E+03 -0.10896E-05 0.10214E-05
40 -0.1053440540E+03 -0.96256E-07 0.60456E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 10:58:55 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053440540E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460360365E+02 ( -0.10252E+01/electron)
hartree energy : 0.1638593903E+03 ( 0.68275E+01/electron)
exc-corr energy : -0.2357871392E+02 ( -0.98245E+00/electron)
ion-ion energy : 0.7665378207E+02 ( 0.85171E+01/ion)
kinetic (planewave) : 0.5826525506E+02 ( 0.24277E+01/electron)
V_local (planewave) : -0.3883814901E+03 ( -0.16183E+02/electron)
V_nl (planewave) : 0.7837722547E+01 ( 0.32657E+00/electron)
V_Coul (planewave) : 0.3277187806E+03 ( 0.13655E+02/electron)
V_xc. (planewave) : -0.3004387182E+02 ( -0.12518E+01/electron)
Virial Coefficient : -0.1422268874E+01
orbital energies:
-0.2588396E+00 ( -7.043eV)
-0.2595424E+00 ( -7.063eV)
-0.2713388E+00 ( -7.384eV)
-0.2737332E+00 ( -7.449eV)
-0.2949005E+00 ( -8.025eV)
-0.3031270E+00 ( -8.249eV)
-0.3048163E+00 ( -8.295eV)
-0.3112622E+00 ( -8.470eV)
-0.3236113E+00 ( -8.806eV)
-0.3738186E+00 ( -10.172eV)
-0.3757708E+00 ( -10.225eV)
-0.4198756E+00 ( -11.425eV)
-0.4240573E+00 ( -11.539eV)
-0.4667149E+00 ( -12.700eV)
-0.4711045E+00 ( -12.820eV)
-0.5179037E+00 ( -14.093eV)
-0.5787041E+00 ( -15.747eV)
-0.6471493E+00 ( -17.610eV)
-0.7693276E+00 ( -20.935eV)
-0.7703527E+00 ( -20.963eV)
-0.8472927E+00 ( -23.056eV)
-0.9646092E+00 ( -26.249eV)
-0.9984417E+00 ( -27.169eV)
-0.1075508E+01 ( -29.266eV)
Total PSPW energy : -0.1053440540E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4730, 0.3509, -0.4574 )
spin down ( -0.4730, 0.3509, -0.4574 )
total ( -0.4730, 0.3509, -0.4574 )
ionic ( -0.4663, 0.3692, -0.4494 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3213, 0.8759, 0.3824 ) au
|mu| = 1.0083 au, 2.5627 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301500E+01
main loop : 0.451674E+03
epilogue : 0.106545E+01
total : 0.455754E+03
cputime/step: 0.507499E+01 ( 89 evalulations, 40 linesearches)
Time spent doing total step percent
total time : 0.455756E+03 0.512086E+01 100.0 %
i/o time : 0.232495E+01 0.261231E-01 0.5 %
FFTs : 0.431392E+02 0.484710E+00 9.5 %
dot products : 0.150607E+02 0.169221E+00 3.3 %
geodesic : 0.554123E+02 0.622610E+00 12.2 %
fmf_dgemm : 0.486149E+02 0.546235E+00 10.7 %
m_diagonalize : 0.151183E-01 0.169869E-03 0.0 %
exchange correlation : 0.711999E+02 0.799999E+00 15.6 %
local pseudopotentials : 0.806231E-01 0.905878E-03 0.0 %
non-local pseudopotentials : 0.526353E+02 0.591408E+00 11.5 %
hartree potentials : 0.471951E+00 0.530283E-02 0.1 %
ion-ion interaction : 0.193182E+00 0.217059E-02 0.0 %
structure factors : 0.143997E+01 0.161795E-01 0.3 %
phase factors : 0.717640E-04 0.806337E-06 0.0 %
masking and packing : 0.335032E+02 0.376441E+00 7.4 %
queue fft : 0.198252E+03 0.222755E+01 43.5 %
queue fft (serial) : 0.662940E+02 0.744877E+00 14.5 %
queue fft (message passing): 0.124240E+03 0.139596E+01 27.3 %
non-local psp FFM : 0.130232E+02 0.146328E+00 2.9 %
non-local psp FMF : 0.368632E+02 0.414194E+00 8.1 %
non-local psp FFM A : 0.258337E+01 0.290266E-01 0.6 %
non-local psp FFM B : 0.977249E+01 0.109803E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 10:58:57 2017 <<<
Line search:
step= 1.00 grad=-1.5D-03 hess= 6.5D-04 energy= -105.344054 mode=downhill
new step= 1.15 predicted energy= -105.344069
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.59358835 -0.33353730 -1.64498936
2 C 6.0000 -1.24418684 0.71433178 -1.21788151
3 O 8.0000 -1.70903732 1.90497307 -1.61613226
4 O 8.0000 -0.29780788 0.95165040 -0.22575876
5 C 6.0000 0.37941000 -0.11434187 0.38076252
6 Cl 17.0000 1.35253778 -1.01128790 -0.79175451
7 Cl 17.0000 1.44987517 0.67696243 1.57011214
8 Cl 17.0000 -0.73392183 -1.20182261 1.21781753
9 H 1.0000 -1.27612960 2.60157165 -1.13528796
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 654.1716050662
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1963613462 0.5134067461 -0.2231145391
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 10:58:57 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 10:59:00 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053440409E+03 -0.10301E-04 0.43824E-03
20 -0.1053440646E+03 -0.37229E-06 0.11759E-05
30 -0.1053440656E+03 -0.82939E-07 0.18794E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:03:57 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053440656E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460709399E+02 ( -0.10253E+01/electron)
hartree energy : 0.1638976496E+03 ( 0.68291E+01/electron)
exc-corr energy : -0.2357985058E+02 ( -0.98249E+00/electron)
ion-ion energy : 0.7669515461E+02 ( 0.85217E+01/ion)
kinetic (planewave) : 0.5826932666E+02 ( 0.24279E+01/electron)
V_local (planewave) : -0.3884639867E+03 ( -0.16186E+02/electron)
V_nl (planewave) : 0.7837640920E+01 ( 0.32657E+00/electron)
V_Coul (planewave) : 0.3277952991E+03 ( 0.13658E+02/electron)
V_xc. (planewave) : -0.3004537396E+02 ( -0.12519E+01/electron)
Virial Coefficient : -0.1422299268E+01
orbital energies:
-0.2587843E+00 ( -7.042eV)
-0.2599066E+00 ( -7.072eV)
-0.2709881E+00 ( -7.374eV)
-0.2736966E+00 ( -7.448eV)
-0.2953259E+00 ( -8.036eV)
-0.3028964E+00 ( -8.242eV)
-0.3047425E+00 ( -8.293eV)
-0.3114161E+00 ( -8.474eV)
-0.3235449E+00 ( -8.804eV)
-0.3737121E+00 ( -10.169eV)
-0.3758921E+00 ( -10.229eV)
-0.4202133E+00 ( -11.435eV)
-0.4241086E+00 ( -11.541eV)
-0.4669021E+00 ( -12.705eV)
-0.4710490E+00 ( -12.818eV)
-0.5177961E+00 ( -14.090eV)
-0.5793337E+00 ( -15.765eV)
-0.6470885E+00 ( -17.608eV)
-0.7695395E+00 ( -20.940eV)
-0.7700555E+00 ( -20.954eV)
-0.8472370E+00 ( -23.055eV)
-0.9651645E+00 ( -26.264eV)
-0.9986223E+00 ( -27.174eV)
-0.1075531E+01 ( -29.267eV)
Total PSPW energy : -0.1053440656E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4735, 0.3512, -0.4580 )
spin down ( -0.4735, 0.3512, -0.4580 )
total ( -0.4735, 0.3512, -0.4580 )
ionic ( -0.4669, 0.3696, -0.4501 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3177, 0.8789, 0.3790 ) au
|mu| = 1.0085 au, 2.5632 Debye
Translation force removed: ( 0.00003 -0.00075 -0.00015)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.001530 0.002467 0.001601 )
2 C ( -0.003750 0.002559 -0.003265 )
3 O ( -0.001324 -0.002900 -0.001656 )
4 O ( 0.003458 -0.000232 0.002735 )
5 C ( -0.000833 0.006928 -0.000078 )
6 Cl ( 0.002059 -0.000931 -0.001454 )
7 Cl ( -0.000683 -0.000799 -0.000861 )
8 Cl ( -0.001553 -0.001322 0.002140 )
9 H ( 0.001295 0.001745 0.001691 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.121961E-01
|F|/nion = 0.135512E-02
max|Fatom|= 0.697829E-02 ( 0.359eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301051E+01
main loop : 0.299697E+03
epilogue : 0.106455E+01
total : 0.303772E+03
cputime/step: 0.507962E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.303775E+03 0.514872E+01 100.0 %
i/o time : 0.232200E+01 0.393560E-01 0.8 %
FFTs : 0.292728E+02 0.496149E+00 9.6 %
dot products : 0.988941E+01 0.167617E+00 3.3 %
geodesic : 0.346912E+02 0.587987E+00 11.4 %
fmf_dgemm : 0.315589E+02 0.534897E+00 10.4 %
m_diagonalize : 0.980471E-02 0.166182E-03 0.0 %
exchange correlation : 0.471834E+02 0.799719E+00 15.5 %
local pseudopotentials : 0.174514E+00 0.295786E-02 0.1 %
non-local pseudopotentials : 0.361245E+02 0.612280E+00 11.9 %
hartree potentials : 0.313931E+00 0.532086E-02 0.1 %
ion-ion interaction : 0.252578E+00 0.428098E-02 0.1 %
structure factors : 0.108872E+01 0.184529E-01 0.4 %
phase factors : 0.729561E-04 0.123654E-05 0.0 %
masking and packing : 0.225722E+02 0.382580E+00 7.4 %
queue fft : 0.131401E+03 0.222713E+01 43.3 %
queue fft (serial) : 0.439163E+02 0.744345E+00 14.5 %
queue fft (message passing): 0.823631E+02 0.139598E+01 27.1 %
non-local psp FFM : 0.861084E+01 0.145946E+00 2.8 %
non-local psp FMF : 0.244203E+02 0.413904E+00 8.0 %
non-local psp FFM A : 0.170052E+01 0.288223E-01 0.6 %
non-local psp FFM B : 0.646439E+01 0.109566E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:04:00 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -105.34406555 -8.5D-04 0.00329 0.00148 0.02828 0.05837 2577.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18429 0.00243
2 Stretch 2 3 1.33877 0.00245
3 Stretch 2 4 1.39150 -0.00295
4 Stretch 3 9 0.95072 -0.00204
5 Stretch 4 5 1.40101 0.00123
6 Stretch 5 6 1.76813 -0.00304
7 Stretch 5 7 1.78511 0.00178
8 Stretch 5 8 1.76714 -0.00329
9 Bend 1 2 3 125.25276 -0.00007
10 Bend 1 2 4 127.49532 0.00128
11 Bend 2 3 9 110.06429 0.00082
12 Bend 2 4 5 120.50757 0.00105
13 Bend 3 2 4 107.25161 -0.00121
14 Bend 4 5 6 111.40344 -0.00050
15 Bend 4 5 7 103.94673 -0.00090
16 Bend 4 5 8 111.63916 -0.00054
17 Bend 6 5 7 109.67330 0.00076
18 Bend 6 5 8 110.40662 0.00037
19 Bend 7 5 8 109.57236 0.00080
20 Torsion 1 2 3 9 -179.60747 0.00008
21 Torsion 1 2 4 5 0.83010 0.00022
22 Torsion 2 4 5 6 62.50943 -0.00011
23 Torsion 2 4 5 7 -179.46155 0.00003
24 Torsion 2 4 5 8 -61.43603 0.00018
25 Torsion 3 2 4 5 -179.36538 0.00019
26 Torsion 4 2 3 9 0.58246 0.00011
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:04:00 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:04:04 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053439183E+03 -0.11954E-03 0.53461E-02
20 -0.1053442083E+03 -0.47843E-05 0.98534E-05
30 -0.1053442226E+03 -0.33080E-06 0.28837E-06
40 -0.1053442235E+03 -0.94713E-07 0.84674E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:10:46 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442235E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460968895E+02 ( -0.10254E+01/electron)
hartree energy : 0.1639751420E+03 ( 0.68323E+01/electron)
exc-corr energy : -0.2358032352E+02 ( -0.98251E+00/electron)
ion-ion energy : 0.7677489075E+02 ( 0.85305E+01/ion)
kinetic (planewave) : 0.5827122394E+02 ( 0.24280E+01/electron)
V_local (planewave) : -0.3886241352E+03 ( -0.16193E+02/electron)
V_nl (planewave) : 0.7838978538E+01 ( 0.32662E+00/electron)
V_Coul (planewave) : 0.3279502841E+03 ( 0.13665E+02/electron)
V_xc. (planewave) : -0.3004604027E+02 ( -0.12519E+01/electron)
Virial Coefficient : -0.1422330051E+01
orbital energies:
-0.2577969E+00 ( -7.015eV)
-0.2601955E+00 ( -7.080eV)
-0.2699315E+00 ( -7.345eV)
-0.2730508E+00 ( -7.430eV)
-0.2963522E+00 ( -8.064eV)
-0.3024210E+00 ( -8.229eV)
-0.3041081E+00 ( -8.275eV)
-0.3115917E+00 ( -8.479eV)
-0.3238847E+00 ( -8.813eV)
-0.3745347E+00 ( -10.192eV)
-0.3772818E+00 ( -10.266eV)
-0.4205287E+00 ( -11.443eV)
-0.4244606E+00 ( -11.550eV)
-0.4669595E+00 ( -12.707eV)
-0.4707616E+00 ( -12.810eV)
-0.5173261E+00 ( -14.077eV)
-0.5806333E+00 ( -15.800eV)
-0.6462453E+00 ( -17.585eV)
-0.7682412E+00 ( -20.905eV)
-0.7690024E+00 ( -20.926eV)
-0.8462470E+00 ( -23.028eV)
-0.9669270E+00 ( -26.312eV)
-0.1000109E+01 ( -27.215eV)
-0.1076254E+01 ( -29.287eV)
Total PSPW energy : -0.1053442235E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4714, 0.3494, -0.4569 )
spin down ( -0.4714, 0.3494, -0.4569 )
total ( -0.4714, 0.3494, -0.4569 )
ionic ( -0.4653, 0.3683, -0.4495 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2894, 0.9099, 0.3566 ) au
|mu| = 1.0192 au, 2.5905 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301191E+01
main loop : 0.402674E+03
epilogue : 0.106506E+01
total : 0.406751E+03
cputime/step: 0.503343E+01 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.406753E+03 0.508441E+01 100.0 %
i/o time : 0.232179E+01 0.290224E-01 0.6 %
FFTs : 0.388173E+02 0.485216E+00 9.5 %
dot products : 0.124397E+02 0.155496E+00 3.1 %
geodesic : 0.468799E+02 0.585999E+00 11.5 %
fmf_dgemm : 0.426148E+02 0.532685E+00 10.5 %
m_diagonalize : 0.131342E-01 0.164178E-03 0.0 %
exchange correlation : 0.639855E+02 0.799819E+00 15.7 %
local pseudopotentials : 0.808020E-01 0.101002E-02 0.0 %
non-local pseudopotentials : 0.472699E+02 0.590874E+00 11.6 %
hartree potentials : 0.423001E+00 0.528751E-02 0.1 %
ion-ion interaction : 0.193203E+00 0.241504E-02 0.0 %
structure factors : 0.130490E+01 0.163113E-01 0.3 %
phase factors : 0.720024E-04 0.900030E-06 0.0 %
masking and packing : 0.301900E+02 0.377376E+00 7.4 %
queue fft : 0.178179E+03 0.222724E+01 43.8 %
queue fft (serial) : 0.595526E+02 0.744408E+00 14.6 %
queue fft (message passing): 0.111687E+03 0.139609E+01 27.5 %
non-local psp FFM : 0.116767E+02 0.145958E+00 2.9 %
non-local psp FMF : 0.331256E+02 0.414070E+00 8.1 %
non-local psp FFM A : 0.231069E+01 0.288836E-01 0.6 %
non-local psp FFM B : 0.876535E+01 0.109567E+00 2.2 %
>>> JOB COMPLETED AT Sat Jul 8 11:10:47 2017 <<<
Line search:
step= 1.00 grad=-2.5D-04 hess= 8.8D-05 energy= -105.344223 mode=downhill
new step= 1.39 predicted energy= -105.344237
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.57657410 -0.33498526 -1.63587804
2 C 6.0000 -1.24286056 0.71943515 -1.21998476
3 O 8.0000 -1.71701636 1.89929959 -1.62216995
4 O 8.0000 -0.29189153 0.96450008 -0.22226235
5 C 6.0000 0.37653783 -0.10343624 0.37847349
6 Cl 17.0000 1.34844968 -1.01459564 -0.79259004
7 Cl 17.0000 1.45533723 0.65639358 1.57113730
8 Cl 17.0000 -0.73803564 -1.19790866 1.21761665
9 H 1.0000 -1.28679542 2.59979704 -1.13745446
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 654.6072508655
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0960283950 0.1368610484 -0.1780468533
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:10:47 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:10:50 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053441888E+03 -0.18548E-04 0.83240E-03
20 -0.1053442340E+03 -0.78146E-06 0.15515E-05
30 -0.1053442363E+03 -0.99974E-07 0.44502E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:16:08 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442363E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461079519E+02 ( -0.10254E+01/electron)
hartree energy : 0.1640073944E+03 ( 0.68336E+01/electron)
exc-corr energy : -0.2358054671E+02 ( -0.98252E+00/electron)
ion-ion energy : 0.7680814679E+02 ( 0.85342E+01/ion)
kinetic (planewave) : 0.5827217893E+02 ( 0.24280E+01/electron)
V_local (planewave) : -0.3886908756E+03 ( -0.16195E+02/electron)
V_nl (planewave) : 0.7839465964E+01 ( 0.32664E+00/electron)
V_Coul (planewave) : 0.3280147887E+03 ( 0.13667E+02/electron)
V_xc. (planewave) : -0.3004635320E+02 ( -0.12519E+01/electron)
Virial Coefficient : -0.1422342113E+01
orbital energies:
-0.2573849E+00 ( -7.004eV)
-0.2603053E+00 ( -7.083eV)
-0.2695095E+00 ( -7.334eV)
-0.2728101E+00 ( -7.424eV)
-0.2967287E+00 ( -8.074eV)
-0.3022567E+00 ( -8.225eV)
-0.3038499E+00 ( -8.268eV)
-0.3116696E+00 ( -8.481eV)
-0.3240214E+00 ( -8.817eV)
-0.3746541E+00 ( -10.195eV)
-0.3780276E+00 ( -10.287eV)
-0.4206664E+00 ( -11.447eV)
-0.4246071E+00 ( -11.554eV)
-0.4669843E+00 ( -12.707eV)
-0.4706622E+00 ( -12.807eV)
-0.5171443E+00 ( -14.072eV)
-0.5811455E+00 ( -15.814eV)
-0.6459043E+00 ( -17.576eV)
-0.7675386E+00 ( -20.886eV)
-0.7687722E+00 ( -20.920eV)
-0.8458756E+00 ( -23.018eV)
-0.9676277E+00 ( -26.331eV)
-0.1000693E+01 ( -27.230eV)
-0.1076559E+01 ( -29.295eV)
Total PSPW energy : -0.1053442363E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4705, 0.3487, -0.4565 )
spin down ( -0.4705, 0.3487, -0.4565 )
total ( -0.4705, 0.3487, -0.4565 )
ionic ( -0.4647, 0.3679, -0.4493 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2783, 0.9219, 0.3477 ) au
|mu| = 1.0239 au, 2.6023 Debye
Translation force removed: ( -0.00003 -0.00012 -0.00012)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000663 -0.000853 -0.000908 )
2 C ( -0.000448 0.001174 0.000208 )
3 O ( 0.000333 0.000835 0.000255 )
4 O ( 0.001331 -0.000636 0.000923 )
5 C ( 0.000223 0.002469 0.000564 )
6 Cl ( 0.001277 -0.000696 -0.001661 )
7 Cl ( 0.000106 0.000717 0.000036 )
8 Cl ( -0.001746 -0.000961 0.001246 )
9 H ( -0.000317 -0.000201 -0.000152 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.500684E-02
|F|/nion = 0.556315E-03
max|Fatom|= 0.254240E-02 ( 0.131eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301403E+01
main loop : 0.320253E+03
epilogue : 0.106378E+01
total : 0.324331E+03
cputime/step: 0.508338E+01 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.324333E+03 0.514814E+01 100.0 %
i/o time : 0.232226E+01 0.368612E-01 0.7 %
FFTs : 0.311919E+02 0.495109E+00 9.6 %
dot products : 0.105519E+02 0.167491E+00 3.3 %
geodesic : 0.374015E+02 0.593675E+00 11.5 %
fmf_dgemm : 0.340339E+02 0.540220E+00 10.5 %
m_diagonalize : 0.100190E-01 0.159032E-03 0.0 %
exchange correlation : 0.503887E+02 0.799820E+00 15.5 %
local pseudopotentials : 0.170918E+00 0.271298E-02 0.1 %
non-local pseudopotentials : 0.385022E+02 0.611146E+00 11.9 %
hartree potentials : 0.336132E+00 0.533543E-02 0.1 %
ion-ion interaction : 0.252411E+00 0.400653E-02 0.1 %
structure factors : 0.114699E+01 0.182062E-01 0.4 %
phase factors : 0.720024E-04 0.114290E-05 0.0 %
masking and packing : 0.240468E+02 0.381696E+00 7.4 %
queue fft : 0.140319E+03 0.222729E+01 43.3 %
queue fft (serial) : 0.468886E+02 0.744263E+00 14.5 %
queue fft (message passing): 0.879651E+02 0.139627E+01 27.1 %
non-local psp FFM : 0.919903E+01 0.146016E+00 2.8 %
non-local psp FMF : 0.260869E+02 0.414078E+00 8.0 %
non-local psp FFM A : 0.181808E+01 0.288584E-01 0.6 %
non-local psp FFM B : 0.690792E+01 0.109650E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:16:11 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -105.34423628 -1.7D-04 0.00239 0.00084 0.01417 0.03880 3308.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18158 -0.00149
2 Stretch 2 3 1.33366 -0.00019
3 Stretch 2 4 1.39995 -0.00139
4 Stretch 3 9 0.95432 0.00058
5 Stretch 4 5 1.39577 0.00068
6 Stretch 5 6 1.77376 -0.00227
7 Stretch 5 7 1.77865 -0.00028
8 Stretch 5 8 1.77322 -0.00239
9 Bend 1 2 3 125.65580 0.00020
10 Bend 1 2 4 126.79238 -0.00043
11 Bend 2 3 9 109.62914 -0.00002
12 Bend 2 4 5 119.87512 -0.00110
13 Bend 3 2 4 107.55145 0.00023
14 Bend 4 5 6 111.79500 0.00018
15 Bend 4 5 7 104.60820 0.00059
16 Bend 4 5 8 112.01908 0.00023
17 Bend 6 5 7 109.25720 -0.00021
18 Bend 6 5 8 109.86390 -0.00047
19 Bend 7 5 8 109.12257 -0.00029
20 Torsion 1 2 3 9 -179.77675 -0.00000
21 Torsion 1 2 4 5 0.53731 0.00017
22 Torsion 2 4 5 6 62.38645 -0.00013
23 Torsion 2 4 5 7 -179.49579 0.00005
24 Torsion 2 4 5 8 -61.42426 0.00018
25 Torsion 3 2 4 5 -179.67726 0.00005
26 Torsion 4 2 3 9 0.43472 0.00011
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:16:11 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:16:15 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053441306E+03 -0.55848E-04 0.25436E-02
20 -0.1053442694E+03 -0.23433E-05 0.54952E-05
30 -0.1053442766E+03 -0.17536E-06 0.11811E-06
40 -0.1053442769E+03 -0.83520E-07 0.22907E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:22:41 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442769E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460844708E+02 ( -0.10254E+01/electron)
hartree energy : 0.1637544016E+03 ( 0.68231E+01/electron)
exc-corr energy : -0.2357575810E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655435074E+02 ( 0.85060E+01/ion)
kinetic (planewave) : 0.5825484378E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3881731420E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7841027034E+01 ( 0.32671E+00/electron)
V_Coul (planewave) : 0.3275088032E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003997908E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422427484E+01
orbital energies:
-0.2575122E+00 ( -7.007eV)
-0.2607602E+00 ( -7.096eV)
-0.2694540E+00 ( -7.332eV)
-0.2726674E+00 ( -7.420eV)
-0.2971010E+00 ( -8.085eV)
-0.3021073E+00 ( -8.221eV)
-0.3033761E+00 ( -8.255eV)
-0.3115413E+00 ( -8.478eV)
-0.3240936E+00 ( -8.819eV)
-0.3746050E+00 ( -10.194eV)
-0.3783325E+00 ( -10.295eV)
-0.4206651E+00 ( -11.447eV)
-0.4244781E+00 ( -11.551eV)
-0.4668404E+00 ( -12.703eV)
-0.4704099E+00 ( -12.801eV)
-0.5168027E+00 ( -14.063eV)
-0.5818216E+00 ( -15.832eV)
-0.6461437E+00 ( -17.583eV)
-0.7667884E+00 ( -20.866eV)
-0.7685828E+00 ( -20.914eV)
-0.8446483E+00 ( -22.984eV)
-0.9677773E+00 ( -26.335eV)
-0.1001295E+01 ( -27.247eV)
-0.1076420E+01 ( -29.291eV)
Total PSPW energy : -0.1053442769E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4705, 0.3489, -0.4575 )
spin down ( -0.4705, 0.3489, -0.4575 )
total ( -0.4705, 0.3489, -0.4575 )
ionic ( -0.4648, 0.3683, -0.4502 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2737, 0.9331, 0.3484 ) au
|mu| = 1.0330 au, 2.6254 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301487E+01
main loop : 0.386732E+03
epilogue : 0.106605E+01
total : 0.390813E+03
cputime/step: 0.502250E+01 ( 77 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.390815E+03 0.507552E+01 100.0 %
i/o time : 0.232659E+01 0.302154E-01 0.6 %
FFTs : 0.373889E+02 0.485570E+00 9.6 %
dot products : 0.118953E+02 0.154484E+00 3.0 %
geodesic : 0.443948E+02 0.576555E+00 11.4 %
fmf_dgemm : 0.403634E+02 0.524200E+00 10.3 %
m_diagonalize : 0.124631E-01 0.161858E-03 0.0 %
exchange correlation : 0.616064E+02 0.800084E+00 15.8 %
local pseudopotentials : 0.807152E-01 0.104825E-02 0.0 %
non-local pseudopotentials : 0.455660E+02 0.591766E+00 11.7 %
hartree potentials : 0.406467E+00 0.527880E-02 0.1 %
ion-ion interaction : 0.192951E+00 0.250586E-02 0.0 %
structure factors : 0.128422E+01 0.166782E-01 0.3 %
phase factors : 0.739098E-04 0.959867E-06 0.0 %
masking and packing : 0.290616E+02 0.377424E+00 7.4 %
queue fft : 0.171677E+03 0.222958E+01 43.9 %
queue fft (serial) : 0.575087E+02 0.746867E+00 14.7 %
queue fft (message passing): 0.107491E+03 0.139599E+01 27.5 %
non-local psp FFM : 0.112654E+02 0.146303E+00 2.9 %
non-local psp FMF : 0.319136E+02 0.414462E+00 8.2 %
non-local psp FFM A : 0.225334E+01 0.292642E-01 0.6 %
non-local psp FFM B : 0.842824E+01 0.109458E+00 2.2 %
>>> JOB COMPLETED AT Sat Jul 8 11:22:42 2017 <<<
Line search:
step= 1.00 grad=-7.9D-05 hess= 3.8D-05 energy= -105.344277 mode=accept
new step= 1.00 predicted energy= -105.344277
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.58098139 -0.33272660 -1.64605595
2 C 6.0000 -1.24558321 0.71978415 -1.22420309
3 O 8.0000 -1.71645827 1.90185786 -1.62029568
4 O 8.0000 -0.29113673 0.95999019 -0.22329835
5 C 6.0000 0.37732315 -0.10381649 0.37930381
6 Cl 17.0000 1.35421686 -1.01906397 -0.79157168
7 Cl 17.0000 1.45379560 0.66351158 1.56747445
8 Cl 17.0000 -0.73906156 -1.19887601 1.22578326
9 H 1.0000 -1.28496330 2.59783893 -1.13024892
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.6502722323
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0585240448 0.1914932711 -0.1666397683
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:22:42 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:22:46 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442770E+03 -0.36437E-07 0.24969E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:23:09 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442770E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460844877E+02 ( -0.10254E+01/electron)
hartree energy : 0.1637543998E+03 ( 0.68231E+01/electron)
exc-corr energy : -0.2357575772E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655435074E+02 ( 0.85060E+01/ion)
kinetic (planewave) : 0.5825484084E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3881731391E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7841028403E+01 ( 0.32671E+00/electron)
V_Coul (planewave) : 0.3275087996E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003997857E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422427534E+01
orbital energies:
-0.2575121E+00 ( -7.007eV)
-0.2607602E+00 ( -7.096eV)
-0.2694539E+00 ( -7.332eV)
-0.2726674E+00 ( -7.420eV)
-0.2971011E+00 ( -8.085eV)
-0.3021074E+00 ( -8.221eV)
-0.3033759E+00 ( -8.255eV)
-0.3115413E+00 ( -8.478eV)
-0.3240937E+00 ( -8.819eV)
-0.3746051E+00 ( -10.194eV)
-0.3783326E+00 ( -10.295eV)
-0.4206651E+00 ( -11.447eV)
-0.4244781E+00 ( -11.551eV)
-0.4668405E+00 ( -12.703eV)
-0.4704100E+00 ( -12.801eV)
-0.5168028E+00 ( -14.063eV)
-0.5818217E+00 ( -15.832eV)
-0.6461439E+00 ( -17.583eV)
-0.7667882E+00 ( -20.866eV)
-0.7685827E+00 ( -20.914eV)
-0.8446482E+00 ( -22.984eV)
-0.9677774E+00 ( -26.335eV)
-0.1001295E+01 ( -27.247eV)
-0.1076420E+01 ( -29.291eV)
Total PSPW energy : -0.1053442770E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4705, 0.3489, -0.4575 )
spin down ( -0.4705, 0.3489, -0.4575 )
total ( -0.4705, 0.3489, -0.4575 )
ionic ( -0.4648, 0.3683, -0.4502 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2737, 0.9331, 0.3484 ) au
|mu| = 1.0330 au, 2.6255 Debye
Translation force removed: ( 0.00003 0.00005 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000353 0.000402 0.000352 )
2 C ( 0.000014 -0.001064 0.000209 )
3 O ( 0.000336 0.000944 0.000406 )
4 O ( -0.000096 -0.000553 -0.000607 )
5 C ( -0.000076 0.001264 0.000121 )
6 Cl ( 0.000024 -0.000337 -0.000519 )
7 Cl ( 0.000348 0.000209 0.000300 )
8 Cl ( -0.000597 -0.000293 0.000051 )
9 H ( -0.000419 -0.000186 -0.000274 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.253457E-02
|F|/nion = 0.281619E-03
max|Fatom|= 0.127209E-02 ( 0.065eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301066E+01
main loop : 0.259768E+02
epilogue : 0.109849E+01
total : 0.300860E+02
cputime/step: 0.519536E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.300878E+02 0.601755E+01 100.0 %
i/o time : 0.235649E+01 0.471298E+00 7.8 %
FFTs : 0.323771E+01 0.647541E+00 10.8 %
dot products : 0.141047E+01 0.282095E+00 4.7 %
geodesic : 0.131494E+01 0.262988E+00 4.4 %
fmf_dgemm : 0.130257E+01 0.260515E+00 4.3 %
m_diagonalize : 0.671863E-03 0.134373E-03 0.0 %
exchange correlation : 0.398996E+01 0.797992E+00 13.3 %
local pseudopotentials : 0.171479E+00 0.342958E-01 0.6 %
non-local pseudopotentials : 0.425088E+01 0.850175E+00 14.1 %
hartree potentials : 0.324295E-01 0.648589E-02 0.1 %
ion-ion interaction : 0.155628E+00 0.311256E-01 0.5 %
structure factors : 0.257187E+00 0.514375E-01 0.9 %
phase factors : 0.116825E-03 0.233650E-04 0.0 %
masking and packing : 0.255183E+01 0.510367E+00 8.5 %
queue fft : 0.111510E+02 0.223020E+01 37.1 %
queue fft (serial) : 0.376230E+01 0.752459E+00 12.5 %
queue fft (message passing): 0.695726E+01 0.139145E+01 23.1 %
non-local psp FFM : 0.738341E+00 0.147668E+00 2.5 %
non-local psp FMF : 0.207658E+01 0.415316E+00 6.9 %
non-local psp FFM A : 0.149962E+00 0.299924E-01 0.5 %
non-local psp FFM B : 0.549484E+00 0.109897E+00 1.8 %
>>> JOB COMPLETED AT Sat Jul 8 11:23:12 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -105.34427698 -4.1D-05 0.00069 0.00036 0.00759 0.01922 3729.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18247 0.00055
2 Stretch 2 3 1.33263 -0.00058
3 Stretch 2 4 1.40374 0.00069
4 Stretch 3 9 0.95432 0.00050
5 Stretch 4 5 1.39343 0.00066
6 Stretch 5 6 1.77847 -0.00055
7 Stretch 5 7 1.77745 -0.00049
8 Stretch 5 8 1.77820 -0.00060
9 Bend 1 2 3 125.68119 -0.00021
10 Bend 1 2 4 126.83751 0.00013
11 Bend 2 3 9 109.54282 -0.00019
12 Bend 2 4 5 120.25800 0.00032
13 Bend 3 2 4 107.48120 0.00007
14 Bend 4 5 6 111.81928 0.00020
15 Bend 4 5 7 104.47977 -0.00027
16 Bend 4 5 8 112.01404 0.00036
17 Bend 6 5 7 109.24419 -0.00017
18 Bend 6 5 8 109.95819 0.00003
19 Bend 7 5 8 109.13912 -0.00019
20 Torsion 1 2 3 9 -179.81625 0.00006
21 Torsion 1 2 4 5 0.30286 0.00015
22 Torsion 2 4 5 6 62.41687 0.00025
23 Torsion 2 4 5 7 -179.54456 -0.00001
24 Torsion 2 4 5 8 -61.53246 -0.00022
25 Torsion 3 2 4 5 -179.80653 0.00015
26 Torsion 4 2 3 9 0.29153 0.00005
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:23:12 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:23:16 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442325E+03 -0.20269E-04 0.83028E-03
20 -0.1053442831E+03 -0.87722E-06 0.21090E-05
30 -0.1053442856E+03 -0.97245E-07 0.57764E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:28:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442856E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460893312E+02 ( -0.10254E+01/electron)
hartree energy : 0.1637808864E+03 ( 0.68242E+01/electron)
exc-corr energy : -0.2357515750E+02 ( -0.98230E+00/electron)
ion-ion energy : 0.7658149997E+02 ( 0.85091E+01/ion)
kinetic (planewave) : 0.5825418535E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3882251465E+03 ( -0.16176E+02/electron)
V_nl (planewave) : 0.7839446682E+01 ( 0.32664E+00/electron)
V_Coul (planewave) : 0.3275617729E+03 ( 0.13648E+02/electron)
V_xc. (planewave) : -0.3003919152E+02 ( -0.12516E+01/electron)
Virial Coefficient : -0.1422440602E+01
orbital energies:
-0.2575342E+00 ( -7.008eV)
-0.2608835E+00 ( -7.099eV)
-0.2692846E+00 ( -7.328eV)
-0.2728837E+00 ( -7.426eV)
-0.2972674E+00 ( -8.089eV)
-0.3019967E+00 ( -8.218eV)
-0.3030496E+00 ( -8.246eV)
-0.3115787E+00 ( -8.479eV)
-0.3240765E+00 ( -8.819eV)
-0.3746135E+00 ( -10.194eV)
-0.3782011E+00 ( -10.291eV)
-0.4207928E+00 ( -11.450eV)
-0.4243500E+00 ( -11.547eV)
-0.4670155E+00 ( -12.708eV)
-0.4704581E+00 ( -12.802eV)
-0.5166001E+00 ( -14.058eV)
-0.5821508E+00 ( -15.841eV)
-0.6464634E+00 ( -17.591eV)
-0.7662779E+00 ( -20.852eV)
-0.7685549E+00 ( -20.914eV)
-0.8439046E+00 ( -22.964eV)
-0.9682432E+00 ( -26.347eV)
-0.1001590E+01 ( -27.255eV)
-0.1076696E+01 ( -29.299eV)
Total PSPW energy : -0.1053442856E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4701, 0.3489, -0.4581 )
spin down ( -0.4701, 0.3489, -0.4581 )
total ( -0.4701, 0.3489, -0.4581 )
ionic ( -0.4646, 0.3685, -0.4509 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2682, 0.9398, 0.3469 ) au
|mu| = 1.0370 au, 2.6357 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.307659E+01
main loop : 0.318010E+03
epilogue : 0.106538E+01
total : 0.322152E+03
cputime/step: 0.504778E+01 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.322154E+03 0.511355E+01 100.0 %
i/o time : 0.239044E+01 0.379435E-01 0.7 %
FFTs : 0.306296E+02 0.486185E+00 9.5 %
dot products : 0.957839E+01 0.152038E+00 3.0 %
geodesic : 0.373489E+02 0.592840E+00 11.6 %
fmf_dgemm : 0.340466E+02 0.540422E+00 10.6 %
m_diagonalize : 0.109243E-01 0.173402E-03 0.0 %
exchange correlation : 0.504628E+02 0.800997E+00 15.7 %
local pseudopotentials : 0.806820E-01 0.128067E-02 0.0 %
non-local pseudopotentials : 0.374338E+02 0.594188E+00 11.6 %
hartree potentials : 0.338560E+00 0.537397E-02 0.1 %
ion-ion interaction : 0.144429E+00 0.229252E-02 0.0 %
structure factors : 0.110703E+01 0.175720E-01 0.3 %
phase factors : 0.731945E-04 0.116182E-05 0.0 %
masking and packing : 0.236938E+02 0.376092E+00 7.4 %
queue fft : 0.140551E+03 0.223096E+01 43.6 %
queue fft (serial) : 0.474783E+02 0.753624E+00 14.7 %
queue fft (message passing): 0.876202E+02 0.139080E+01 27.2 %
non-local psp FFM : 0.925100E+01 0.146841E+00 2.9 %
non-local psp FMF : 0.262000E+02 0.415873E+00 8.1 %
non-local psp FFM A : 0.188841E+01 0.299747E-01 0.6 %
non-local psp FFM B : 0.687163E+01 0.109073E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:28:35 2017 <<<
Line search:
step= 1.00 grad=-2.1D-05 hess= 1.2D-05 energy= -105.344286 mode=downhill
new step= 0.86 predicted energy= -105.344286
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.57613024 -0.33455607 -1.64588920
2 C 6.0000 -1.24379935 0.71869467 -1.22422170
3 O 8.0000 -1.71689872 1.90072302 -1.61890753
4 O 8.0000 -0.28929724 0.96064493 -0.22339733
5 C 6.0000 0.37793213 -0.10179707 0.37956737
6 Cl 17.0000 1.35166704 -1.02021479 -0.79427689
7 Cl 17.0000 1.45627931 0.66315862 1.56803589
8 Cl 17.0000 -0.74444585 -1.19530302 1.22431046
9 H 1.0000 -1.28815593 2.59714936 -1.12833323
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.6347218559
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1180331663 0.2322924535 -0.2544153634
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:28:35 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:28:38 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442851E+03 -0.42925E-06 0.17094E-04
20 -0.1053442860E+03 -0.87576E-07 0.25174E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:31:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442860E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460892725E+02 ( -0.10254E+01/electron)
hartree energy : 0.1637769769E+03 ( 0.68240E+01/electron)
exc-corr energy : -0.2357523642E+02 ( -0.98230E+00/electron)
ion-ion energy : 0.7657756028E+02 ( 0.85086E+01/ion)
kinetic (planewave) : 0.5825427472E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3882175735E+03 ( -0.16176E+02/electron)
V_nl (planewave) : 0.7839712087E+01 ( 0.32665E+00/electron)
V_Coul (planewave) : 0.3275539537E+03 ( 0.13648E+02/electron)
V_xc. (planewave) : -0.3003929430E+02 ( -0.12516E+01/electron)
Virial Coefficient : -0.1422439853E+01
orbital energies:
-0.2575191E+00 ( -7.008eV)
-0.2608807E+00 ( -7.099eV)
-0.2692986E+00 ( -7.328eV)
-0.2728429E+00 ( -7.424eV)
-0.2972559E+00 ( -8.089eV)
-0.3020087E+00 ( -8.218eV)
-0.3030853E+00 ( -8.247eV)
-0.3115652E+00 ( -8.478eV)
-0.3240820E+00 ( -8.819eV)
-0.3746218E+00 ( -10.194eV)
-0.3782301E+00 ( -10.292eV)
-0.4207870E+00 ( -11.450eV)
-0.4243742E+00 ( -11.548eV)
-0.4669905E+00 ( -12.708eV)
-0.4704533E+00 ( -12.802eV)
-0.5166222E+00 ( -14.058eV)
-0.5821183E+00 ( -15.840eV)
-0.6464245E+00 ( -17.590eV)
-0.7663361E+00 ( -20.853eV)
-0.7685425E+00 ( -20.913eV)
-0.8439967E+00 ( -22.966eV)
-0.9681991E+00 ( -26.346eV)
-0.1001557E+01 ( -27.254eV)
-0.1076672E+01 ( -29.298eV)
Total PSPW energy : -0.1053442860E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4702, 0.3489, -0.4580 )
spin down ( -0.4702, 0.3489, -0.4580 )
total ( -0.4702, 0.3489, -0.4580 )
ionic ( -0.4646, 0.3685, -0.4508 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2685, 0.9391, 0.3465 ) au
|mu| = 1.0364 au, 2.6341 Debye
Translation force removed: ( 0.00011 -0.00000 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000166 0.000487 -0.000083 )
2 C ( 0.000144 -0.000381 0.000337 )
3 O ( -0.000139 0.000179 -0.000004 )
4 O ( 0.000063 -0.000032 -0.000598 )
5 C ( -0.000224 0.000607 -0.000018 )
6 Cl ( -0.000043 -0.000085 0.000167 )
7 Cl ( -0.000039 -0.000202 -0.000083 )
8 Cl ( 0.000079 -0.000087 0.000119 )
9 H ( -0.000201 0.000111 -0.000000 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.124553E-02
|F|/nion = 0.138392E-03
max|Fatom|= 0.647379E-03 ( 0.033eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301038E+01
main loop : 0.178278E+03
epilogue : 0.106650E+01
total : 0.182355E+03
cputime/step: 0.509366E+01 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.182357E+03 0.521019E+01 100.0 %
i/o time : 0.232533E+01 0.664381E-01 1.3 %
FFTs : 0.177060E+02 0.505886E+00 9.7 %
dot products : 0.597274E+01 0.170650E+00 3.3 %
geodesic : 0.200026E+02 0.571502E+00 11.0 %
fmf_dgemm : 0.183016E+02 0.522902E+00 10.0 %
m_diagonalize : 0.592207E-02 0.169202E-03 0.0 %
exchange correlation : 0.280297E+02 0.800849E+00 15.4 %
local pseudopotentials : 0.171470E+00 0.489915E-02 0.1 %
non-local pseudopotentials : 0.220705E+02 0.630586E+00 12.1 %
hartree potentials : 0.190326E+00 0.543789E-02 0.1 %
ion-ion interaction : 0.203992E+00 0.582835E-02 0.1 %
structure factors : 0.759233E+00 0.216924E-01 0.4 %
phase factors : 0.751019E-04 0.214577E-05 0.0 %
masking and packing : 0.135645E+02 0.387558E+00 7.4 %
queue fft : 0.780679E+02 0.223051E+01 42.8 %
queue fft (serial) : 0.263787E+02 0.753678E+00 14.5 %
queue fft (message passing): 0.486596E+02 0.139028E+01 26.7 %
non-local psp FFM : 0.514581E+01 0.147023E+00 2.8 %
non-local psp FMF : 0.145491E+02 0.415689E+00 8.0 %
non-local psp FFM A : 0.105978E+01 0.302794E-01 0.6 %
non-local psp FFM B : 0.381341E+01 0.108955E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:31:37 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -105.34428596 -9.0D-06 0.00040 0.00017 0.00404 0.01017 4233.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18219 0.00040
2 Stretch 2 3 1.33296 -0.00024
3 Stretch 2 4 1.40402 0.00029
4 Stretch 3 9 0.95367 0.00004
5 Stretch 4 5 1.39196 -0.00007
6 Stretch 5 6 1.78033 0.00006
7 Stretch 5 7 1.77776 0.00017
8 Stretch 5 8 1.78019 -0.00010
9 Bend 1 2 3 125.77899 0.00012
10 Bend 1 2 4 126.79085 -0.00001
11 Bend 2 3 9 109.61460 -0.00011
12 Bend 2 4 5 120.20705 -0.00003
13 Bend 3 2 4 107.43009 -0.00011
14 Bend 4 5 6 111.73485 -0.00021
15 Bend 4 5 7 104.59102 -0.00021
16 Bend 4 5 8 111.85038 -0.00015
17 Bend 6 5 7 109.32922 0.00016
18 Bend 6 5 8 109.92747 0.00022
19 Bend 7 5 8 109.23954 0.00019
20 Torsion 1 2 3 9 -179.88282 0.00007
21 Torsion 1 2 4 5 0.11933 0.00026
22 Torsion 2 4 5 6 62.28256 0.00009
23 Torsion 2 4 5 7 -179.55471 0.00005
24 Torsion 2 4 5 8 -61.43999 0.00008
25 Torsion 3 2 4 5 -179.97507 0.00028
26 Torsion 4 2 3 9 0.21036 0.00005
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:31:37 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:31:40 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053441882E+03 -0.37516E-04 0.16541E-02
20 -0.1053442821E+03 -0.16957E-05 0.31085E-05
30 -0.1053442872E+03 -0.11293E-06 0.14463E-06
40 -0.1053442873E+03 -0.88531E-07 0.17773E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:37:37 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442873E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461015582E+02 ( -0.10254E+01/electron)
hartree energy : 0.1637490400E+03 ( 0.68229E+01/electron)
exc-corr energy : -0.2357485380E+02 ( -0.98229E+00/electron)
ion-ion energy : 0.7655098916E+02 ( 0.85057E+01/ion)
kinetic (planewave) : 0.5825426618E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3881621804E+03 ( -0.16173E+02/electron)
V_nl (planewave) : 0.7838451582E+01 ( 0.32660E+00/electron)
V_Coul (planewave) : 0.3274980800E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003877319E+02 ( -0.12516E+01/electron)
Virial Coefficient : -0.1422461005E+01
orbital energies:
-0.2574199E+00 ( -7.005eV)
-0.2610789E+00 ( -7.104eV)
-0.2691120E+00 ( -7.323eV)
-0.2728896E+00 ( -7.426eV)
-0.2974291E+00 ( -8.094eV)
-0.3019434E+00 ( -8.216eV)
-0.3029165E+00 ( -8.243eV)
-0.3116568E+00 ( -8.481eV)
-0.3241119E+00 ( -8.820eV)
-0.3746377E+00 ( -10.194eV)
-0.3781457E+00 ( -10.290eV)
-0.4208964E+00 ( -11.453eV)
-0.4242785E+00 ( -11.545eV)
-0.4671051E+00 ( -12.711eV)
-0.4704767E+00 ( -12.802eV)
-0.5165162E+00 ( -14.055eV)
-0.5823949E+00 ( -15.848eV)
-0.6468219E+00 ( -17.601eV)
-0.7658491E+00 ( -20.840eV)
-0.7684676E+00 ( -20.911eV)
-0.8436819E+00 ( -22.958eV)
-0.9686241E+00 ( -26.358eV)
-0.1001784E+01 ( -27.260eV)
-0.1076840E+01 ( -29.303eV)
Total PSPW energy : -0.1053442873E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4688, 0.3483, -0.4586 )
spin down ( -0.4688, 0.3483, -0.4586 )
total ( -0.4688, 0.3483, -0.4586 )
ionic ( -0.4633, 0.3680, -0.4513 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2623, 0.9447, 0.3483 ) au
|mu| = 1.0404 au, 2.6443 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.307343E+01
main loop : 0.357583E+03
epilogue : 0.106596E+01
total : 0.361722E+03
cputime/step: 0.503637E+01 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.361724E+03 0.509470E+01 100.0 %
i/o time : 0.232578E+01 0.327574E-01 0.6 %
FFTs : 0.345272E+02 0.486298E+00 9.5 %
dot products : 0.107325E+02 0.151162E+00 3.0 %
geodesic : 0.414482E+02 0.583777E+00 11.5 %
fmf_dgemm : 0.378036E+02 0.532445E+00 10.5 %
m_diagonalize : 0.118129E-01 0.166379E-03 0.0 %
exchange correlation : 0.568627E+02 0.800882E+00 15.7 %
local pseudopotentials : 0.810230E-01 0.114117E-02 0.0 %
non-local pseudopotentials : 0.421967E+02 0.594320E+00 11.7 %
hartree potentials : 0.378064E+00 0.532484E-02 0.1 %
ion-ion interaction : 0.192743E+00 0.271469E-02 0.1 %
structure factors : 0.125850E+01 0.177254E-01 0.3 %
phase factors : 0.729561E-04 0.102755E-05 0.0 %
masking and packing : 0.266450E+02 0.375281E+00 7.4 %
queue fft : 0.158413E+03 0.223117E+01 43.8 %
queue fft (serial) : 0.535201E+02 0.753804E+00 14.8 %
queue fft (message passing): 0.987519E+02 0.139087E+01 27.3 %
non-local psp FFM : 0.104340E+02 0.146958E+00 2.9 %
non-local psp FMF : 0.295269E+02 0.415872E+00 8.2 %
non-local psp FFM A : 0.213103E+01 0.300144E-01 0.6 %
non-local psp FFM B : 0.774741E+01 0.109118E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:37:39 2017 <<<
Line search:
step= 1.00 grad=-1.3D-05 hess= 1.2D-05 energy= -105.344287 mode=downhill
new step= 0.56 predicted energy= -105.344290
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.57210778 -0.33432040 -1.64893668
2 C 6.0000 -1.24230496 0.71871038 -1.22555065
3 O 8.0000 -1.71844617 1.90061028 -1.61777597
4 O 8.0000 -0.28790112 0.96096489 -0.22451368
5 C 6.0000 0.37819133 -0.10067307 0.37957932
6 Cl 17.0000 1.35025252 -1.02383200 -0.79326968
7 Cl 17.0000 1.45839936 0.66219071 1.56747477
8 Cl 17.0000 -0.74625950 -1.19269119 1.22579665
9 H 1.0000 -1.29267254 2.59754007 -1.12591625
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.5658811890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0837612150 0.1892557133 -0.2485465562
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:37:39 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:37:42 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442687E+03 -0.74567E-05 0.32453E-03
20 -0.1053442874E+03 -0.31565E-06 0.60840E-06
30 -0.1053442881E+03 -0.76185E-07 0.13657E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:42:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442881E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2460964156E+02 ( -0.10254E+01/electron)
hartree energy : 0.1637613434E+03 ( 0.68234E+01/electron)
exc-corr energy : -0.2357501946E+02 ( -0.98229E+00/electron)
ion-ion energy : 0.7656271732E+02 ( 0.85070E+01/ion)
kinetic (planewave) : 0.5825425228E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3881865919E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7839010187E+01 ( 0.32663E+00/electron)
V_Coul (planewave) : 0.3275226869E+03 ( 0.13647E+02/electron)
V_xc. (planewave) : -0.3003899903E+02 ( -0.12516E+01/electron)
Virial Coefficient : -0.1422452278E+01
orbital energies:
-0.2574665E+00 ( -7.006eV)
-0.2609904E+00 ( -7.102eV)
-0.2691950E+00 ( -7.325eV)
-0.2728701E+00 ( -7.425eV)
-0.2973552E+00 ( -8.092eV)
-0.3019726E+00 ( -8.217eV)
-0.3029912E+00 ( -8.245eV)
-0.3116183E+00 ( -8.480eV)
-0.3240998E+00 ( -8.819eV)
-0.3746313E+00 ( -10.194eV)
-0.3781841E+00 ( -10.291eV)
-0.4208469E+00 ( -11.452eV)
-0.4243211E+00 ( -11.546eV)
-0.4670555E+00 ( -12.709eV)
-0.4704658E+00 ( -12.802eV)
-0.5165626E+00 ( -14.056eV)
-0.5822729E+00 ( -15.845eV)
-0.6466459E+00 ( -17.596eV)
-0.7660648E+00 ( -20.846eV)
-0.7685030E+00 ( -20.912eV)
-0.8438221E+00 ( -22.962eV)
-0.9684358E+00 ( -26.353eV)
-0.1001684E+01 ( -27.257eV)
-0.1076766E+01 ( -29.301eV)
Total PSPW energy : -0.1053442881E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4694, 0.3486, -0.4583 )
spin down ( -0.4694, 0.3486, -0.4583 )
total ( -0.4694, 0.3486, -0.4583 )
ionic ( -0.4639, 0.3682, -0.4511 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2654, 0.9423, 0.3473 ) au
|mu| = 1.0387 au, 2.6400 Debye
Translation force removed: ( -0.00001 0.00006 -0.00007)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000204 0.000166 -0.000190 )
2 C ( 0.000176 0.000090 0.000566 )
3 O ( -0.000058 -0.000197 -0.000155 )
4 O ( 0.000059 -0.000010 -0.000480 )
5 C ( -0.000119 -0.000084 0.000025 )
6 Cl ( -0.000077 0.000001 0.000271 )
7 Cl ( -0.000000 -0.000135 -0.000168 )
8 Cl ( 0.000145 0.000143 0.000059 )
9 H ( 0.000098 0.000150 0.000216 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.101753E-02
|F|/nion = 0.113059E-03
max|Fatom|= 0.599179E-03 ( 0.031eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301004E+01
main loop : 0.293977E+03
epilogue : 0.107171E+01
total : 0.298059E+03
cputime/step: 0.506857E+01 ( 58 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.298061E+03 0.513898E+01 100.0 %
i/o time : 0.233105E+01 0.401906E-01 0.8 %
FFTs : 0.288057E+02 0.496650E+00 9.7 %
dot products : 0.949938E+01 0.163782E+00 3.2 %
geodesic : 0.335768E+02 0.578910E+00 11.3 %
fmf_dgemm : 0.306818E+02 0.528997E+00 10.3 %
m_diagonalize : 0.976681E-02 0.168393E-03 0.0 %
exchange correlation : 0.464522E+02 0.800900E+00 15.6 %
local pseudopotentials : 0.171471E+00 0.295639E-02 0.1 %
non-local pseudopotentials : 0.357743E+02 0.616799E+00 12.0 %
hartree potentials : 0.309674E+00 0.533921E-02 0.1 %
ion-ion interaction : 0.252052E+00 0.434573E-02 0.1 %
structure factors : 0.114660E+01 0.197689E-01 0.4 %
phase factors : 0.741482E-04 0.127842E-05 0.0 %
masking and packing : 0.219977E+02 0.379271E+00 7.4 %
queue fft : 0.129388E+03 0.223083E+01 43.4 %
queue fft (serial) : 0.437379E+02 0.754102E+00 14.7 %
queue fft (message passing): 0.806240E+02 0.139007E+01 27.0 %
non-local psp FFM : 0.853361E+01 0.147131E+00 2.9 %
non-local psp FMF : 0.241338E+02 0.416099E+00 8.1 %
non-local psp FFM A : 0.172478E+01 0.297376E-01 0.6 %
non-local psp FFM B : 0.635636E+01 0.109592E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:42:37 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -105.34428811 -2.2D-06 0.00033 0.00014 0.00361 0.00853 4893.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18191 -0.00002
2 Stretch 2 3 1.33321 0.00010
3 Stretch 2 4 1.40415 0.00022
4 Stretch 3 9 0.95337 -0.00020
5 Stretch 4 5 1.39129 -0.00009
6 Stretch 5 6 1.78121 0.00022
7 Stretch 5 7 1.77761 0.00017
8 Stretch 5 8 1.78129 0.00016
9 Bend 1 2 3 125.78881 0.00014
10 Bend 1 2 4 126.78129 -0.00022
11 Bend 2 3 9 109.68039 0.00004
12 Bend 2 4 5 120.21910 -0.00033
13 Bend 3 2 4 107.42983 0.00008
14 Bend 4 5 6 111.76812 -0.00020
15 Bend 4 5 7 104.69152 0.00004
16 Bend 4 5 8 111.82938 -0.00008
17 Bend 6 5 7 109.31786 0.00013
18 Bend 6 5 8 109.85093 0.00005
19 Bend 7 5 8 109.22202 0.00008
20 Torsion 1 2 3 9 -179.95423 0.00005
21 Torsion 1 2 4 5 -0.12651 0.00014
22 Torsion 2 4 5 6 62.17689 -0.00008
23 Torsion 2 4 5 7 -179.59735 -0.00000
24 Torsion 2 4 5 8 -61.45453 0.00007
25 Torsion 3 2 4 5 179.77746 0.00012
26 Torsion 4 2 3 9 0.14059 0.00007
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:42:37 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:42:40 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442533E+03 -0.14506E-04 0.63115E-03
20 -0.1053442888E+03 -0.58796E-06 0.11847E-05
30 -0.1053442904E+03 -0.85463E-07 0.30326E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:47:48 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442904E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461183418E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637351828E+03 ( 0.68223E+01/electron)
exc-corr energy : -0.2357541988E+02 ( -0.98231E+00/electron)
ion-ion energy : 0.7653863271E+02 ( 0.85043E+01/ion)
kinetic (planewave) : 0.5825660443E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881374923E+03 ( -0.16172E+02/electron)
V_nl (planewave) : 0.7838201891E+01 ( 0.32659E+00/electron)
V_Coul (planewave) : 0.3274703656E+03 ( 0.13645E+02/electron)
V_xc. (planewave) : -0.3003951380E+02 ( -0.12516E+01/electron)
Virial Coefficient : -0.1422472858E+01
orbital energies:
-0.2574990E+00 ( -7.007eV)
-0.2611207E+00 ( -7.106eV)
-0.2692302E+00 ( -7.326eV)
-0.2728739E+00 ( -7.425eV)
-0.2973822E+00 ( -8.092eV)
-0.3020021E+00 ( -8.218eV)
-0.3030426E+00 ( -8.246eV)
-0.3116569E+00 ( -8.481eV)
-0.3241171E+00 ( -8.820eV)
-0.3746984E+00 ( -10.196eV)
-0.3779625E+00 ( -10.285eV)
-0.4208487E+00 ( -11.452eV)
-0.4243326E+00 ( -11.547eV)
-0.4671520E+00 ( -12.712eV)
-0.4705818E+00 ( -12.805eV)
-0.5166164E+00 ( -14.058eV)
-0.5821602E+00 ( -15.842eV)
-0.6469944E+00 ( -17.606eV)
-0.7660722E+00 ( -20.846eV)
-0.7685281E+00 ( -20.913eV)
-0.8439410E+00 ( -22.965eV)
-0.9685209E+00 ( -26.355eV)
-0.1001689E+01 ( -27.258eV)
-0.1076894E+01 ( -29.304eV)
Total PSPW energy : -0.1053442904E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4690, 0.3487, -0.4590 )
spin down ( -0.4690, 0.3487, -0.4590 )
total ( -0.4690, 0.3487, -0.4590 )
ionic ( -0.4635, 0.3683, -0.4516 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2660, 0.9405, 0.3521 ) au
|mu| = 1.0389 au, 2.6405 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301496E+01
main loop : 0.308260E+03
epilogue : 0.106704E+01
total : 0.312342E+03
cputime/step: 0.505344E+01 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.312343E+03 0.512038E+01 100.0 %
i/o time : 0.232643E+01 0.381382E-01 0.7 %
FFTs : 0.297934E+02 0.488417E+00 9.5 %
dot products : 0.937371E+01 0.153667E+00 3.0 %
geodesic : 0.361130E+02 0.592017E+00 11.6 %
fmf_dgemm : 0.329405E+02 0.540008E+00 10.5 %
m_diagonalize : 0.100078E-01 0.164063E-03 0.0 %
exchange correlation : 0.489675E+02 0.802745E+00 15.7 %
local pseudopotentials : 0.808439E-01 0.132531E-02 0.0 %
non-local pseudopotentials : 0.362059E+02 0.593539E+00 11.6 %
hartree potentials : 0.325956E+00 0.534355E-02 0.1 %
ion-ion interaction : 0.144799E+00 0.237375E-02 0.0 %
structure factors : 0.103834E+01 0.170219E-01 0.3 %
phase factors : 0.691414E-04 0.113347E-05 0.0 %
masking and packing : 0.230787E+02 0.378339E+00 7.4 %
queue fft : 0.136106E+03 0.223125E+01 43.6 %
queue fft (serial) : 0.456482E+02 0.748331E+00 14.6 %
queue fft (message passing): 0.851770E+02 0.139634E+01 27.3 %
non-local psp FFM : 0.899027E+01 0.147381E+00 2.9 %
non-local psp FMF : 0.253217E+02 0.415111E+00 8.1 %
non-local psp FFM A : 0.183120E+01 0.300197E-01 0.6 %
non-local psp FFM B : 0.669562E+01 0.109764E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:47:49 2017 <<<
Line search:
step= 1.00 grad=-5.5D-06 hess= 3.3D-06 energy= -105.344290 mode=downhill
new step= 0.84 predicted energy= -105.344290
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.57164535 -0.33317187 -1.65319163
2 C 6.0000 -1.24195214 0.71851736 -1.22706047
3 O 8.0000 -1.71917463 1.90110673 -1.61626264
4 O 8.0000 -0.28748844 0.95985037 -0.22663648
5 C 6.0000 0.37847807 -0.10054479 0.37924030
6 Cl 17.0000 1.35104651 -1.02723328 -0.79046869
7 Cl 17.0000 1.45903774 0.66346892 1.56604867
8 Cl 17.0000 -0.74657842 -1.19075445 1.22738854
9 H 1.0000 -1.29457221 2.59726067 -1.12216976
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.4879741571
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0421121562 0.1900274394 -0.2406604009
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:47:49 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:47:52 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442897E+03 -0.36780E-06 0.15595E-04
20 -0.1053442904E+03 -0.94526E-07 0.14257E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:50:38 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442904E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461141597E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637393521E+03 ( 0.68225E+01/electron)
exc-corr energy : -0.2357536112E+02 ( -0.98231E+00/electron)
ion-ion energy : 0.7654240062E+02 ( 0.85047E+01/ion)
kinetic (planewave) : 0.5825620592E+02 ( 0.24273E+01/electron)
V_local (planewave) : -0.3881452635E+03 ( -0.16173E+02/electron)
V_nl (planewave) : 0.7838375646E+01 ( 0.32660E+00/electron)
V_Coul (planewave) : 0.3274787041E+03 ( 0.13645E+02/electron)
V_xc. (planewave) : -0.3003943816E+02 ( -0.12516E+01/electron)
Virial Coefficient : -0.1422468569E+01
orbital energies:
-0.2574967E+00 ( -7.007eV)
-0.2610966E+00 ( -7.105eV)
-0.2692260E+00 ( -7.326eV)
-0.2728760E+00 ( -7.425eV)
-0.2973767E+00 ( -8.092eV)
-0.3019965E+00 ( -8.218eV)
-0.3030353E+00 ( -8.246eV)
-0.3116523E+00 ( -8.481eV)
-0.3241123E+00 ( -8.820eV)
-0.3746846E+00 ( -10.196eV)
-0.3779954E+00 ( -10.286eV)
-0.4208446E+00 ( -11.452eV)
-0.4243288E+00 ( -11.547eV)
-0.4671345E+00 ( -12.711eV)
-0.4705601E+00 ( -12.805eV)
-0.5166077E+00 ( -14.058eV)
-0.5821752E+00 ( -15.842eV)
-0.6469338E+00 ( -17.604eV)
-0.7660721E+00 ( -20.846eV)
-0.7685269E+00 ( -20.913eV)
-0.8439227E+00 ( -22.964eV)
-0.9685024E+00 ( -26.354eV)
-0.1001684E+01 ( -27.257eV)
-0.1076867E+01 ( -29.303eV)
Total PSPW energy : -0.1053442904E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4691, 0.3487, -0.4589 )
spin down ( -0.4691, 0.3487, -0.4589 )
total ( -0.4691, 0.3487, -0.4589 )
ionic ( -0.4635, 0.3683, -0.4515 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2662, 0.9407, 0.3515 ) au
|mu| = 1.0389 au, 2.6405 Debye
Translation force removed: ( -0.00003 0.00010 -0.00014)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000012 -0.000337 -0.000270 )
2 C ( 0.000152 0.000475 0.000513 )
3 O ( -0.000076 -0.000108 -0.000044 )
4 O ( 0.000435 -0.000130 -0.000411 )
5 C ( -0.000100 -0.000333 0.000126 )
6 Cl ( -0.000196 0.000187 0.000149 )
7 Cl ( -0.000102 -0.000048 -0.000067 )
8 Cl ( 0.000115 0.000071 0.000015 )
9 H ( 0.000099 0.000055 0.000261 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.120087E-02
|F|/nion = 0.133430E-03
max|Fatom|= 0.715485E-03 ( 0.037eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301299E+01
main loop : 0.168263E+03
epilogue : 0.106679E+01
total : 0.172343E+03
cputime/step: 0.509888E+01 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.172345E+03 0.522257E+01 100.0 %
i/o time : 0.232640E+01 0.704968E-01 1.3 %
FFTs : 0.167561E+02 0.507759E+00 9.7 %
dot products : 0.577728E+01 0.175069E+00 3.4 %
geodesic : 0.187453E+02 0.568039E+00 10.9 %
fmf_dgemm : 0.171028E+02 0.518266E+00 9.9 %
m_diagonalize : 0.544928E-02 0.165130E-03 0.0 %
exchange correlation : 0.264262E+02 0.800793E+00 15.3 %
local pseudopotentials : 0.171301E+00 0.519094E-02 0.1 %
non-local pseudopotentials : 0.208676E+02 0.632351E+00 12.1 %
hartree potentials : 0.179069E+00 0.542633E-02 0.1 %
ion-ion interaction : 0.204462E+00 0.619581E-02 0.1 %
structure factors : 0.705958E+00 0.213927E-01 0.4 %
phase factors : 0.748634E-04 0.226859E-05 0.0 %
masking and packing : 0.128962E+02 0.390793E+00 7.5 %
queue fft : 0.736324E+02 0.223128E+01 42.7 %
queue fft (serial) : 0.246918E+02 0.748236E+00 14.3 %
queue fft (message passing): 0.460800E+02 0.139636E+01 26.7 %
non-local psp FFM : 0.487134E+01 0.147616E+00 2.8 %
non-local psp FMF : 0.136963E+02 0.415041E+00 7.9 %
non-local psp FFM A : 0.100111E+01 0.303366E-01 0.6 %
non-local psp FFM B : 0.362129E+01 0.109736E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 11:50:41 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -105.34429037 -2.3D-06 0.00043 0.00015 0.00324 0.00804 5378.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18167 -0.00043
2 Stretch 2 3 1.33332 0.00006
3 Stretch 2 4 1.40360 0.00020
4 Stretch 3 9 0.95344 -0.00015
5 Stretch 4 5 1.39106 0.00017
6 Stretch 5 6 1.78125 0.00033
7 Stretch 5 7 1.77759 0.00014
8 Stretch 5 8 1.78148 0.00013
9 Bend 1 2 3 125.75095 0.00000
10 Bend 1 2 4 126.85469 -0.00004
11 Bend 2 3 9 109.69064 0.00008
12 Bend 2 4 5 120.32664 -0.00010
13 Bend 3 2 4 107.39431 0.00004
14 Bend 4 5 6 111.83665 0.00009
15 Bend 4 5 7 104.72502 0.00014
16 Bend 4 5 8 111.80938 -0.00007
17 Bend 6 5 7 109.27666 -0.00009
18 Bend 6 5 8 109.82096 -0.00007
19 Bend 7 5 8 109.21149 0.00001
20 Torsion 1 2 3 9 179.96952 0.00005
21 Torsion 1 2 4 5 -0.33476 0.00020
22 Torsion 2 4 5 6 62.17203 -0.00001
23 Torsion 2 4 5 7 -179.59629 0.00001
24 Torsion 2 4 5 8 -61.45634 0.00007
25 Torsion 3 2 4 5 179.58456 0.00019
26 Torsion 4 2 3 9 0.04908 0.00005
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:50:41 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:50:45 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053430938E+03 -0.44439E-03 0.19759E-01
20 -0.1053441989E+03 -0.19356E-04 0.36512E-04
30 -0.1053442568E+03 -0.13051E-05 0.14226E-05
40 -0.1053442611E+03 -0.11323E-06 0.71193E-07
50 -0.1053442612E+03 -0.88515E-07 0.23945E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 11:58:40 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442612E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2462275357E+02 ( -0.10259E+01/electron)
hartree energy : 0.1636827028E+03 ( 0.68201E+01/electron)
exc-corr energy : -0.2357748542E+02 ( -0.98240E+00/electron)
ion-ion energy : 0.7649647401E+02 ( 0.84996E+01/ion)
kinetic (planewave) : 0.5826768378E+02 ( 0.24278E+01/electron)
V_local (planewave) : -0.3880483732E+03 ( -0.16169E+02/electron)
V_nl (planewave) : 0.7834736881E+01 ( 0.32645E+00/electron)
V_Coul (planewave) : 0.3273654056E+03 ( 0.13640E+02/electron)
V_xc. (planewave) : -0.3004220662E+02 ( -0.12518E+01/electron)
Virial Coefficient : -0.1422579927E+01
orbital energies:
-0.2577095E+00 ( -7.013eV)
-0.2614980E+00 ( -7.116eV)
-0.2694585E+00 ( -7.332eV)
-0.2729648E+00 ( -7.428eV)
-0.2973872E+00 ( -8.092eV)
-0.3021372E+00 ( -8.222eV)
-0.3032504E+00 ( -8.252eV)
-0.3118106E+00 ( -8.485eV)
-0.3242603E+00 ( -8.824eV)
-0.3749886E+00 ( -10.204eV)
-0.3770192E+00 ( -10.259eV)
-0.4208117E+00 ( -11.451eV)
-0.4243482E+00 ( -11.547eV)
-0.4677441E+00 ( -12.728eV)
-0.4712983E+00 ( -12.825eV)
-0.5168709E+00 ( -14.065eV)
-0.5815732E+00 ( -15.826eV)
-0.6487027E+00 ( -17.652eV)
-0.7662280E+00 ( -20.850eV)
-0.7687674E+00 ( -20.919eV)
-0.8443931E+00 ( -22.977eV)
-0.9685598E+00 ( -26.356eV)
-0.1001939E+01 ( -27.264eV)
-0.1077656E+01 ( -29.325eV)
Total PSPW energy : -0.1053442612E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4671, 0.3498, -0.4632 )
spin down ( -0.4671, 0.3498, -0.4632 )
total ( -0.4671, 0.3498, -0.4632 )
ionic ( -0.4615, 0.3692, -0.4553 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2673, 0.9334, 0.3760 ) au
|mu| = 1.0412 au, 2.6462 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.303402E+01
main loop : 0.475702E+03
epilogue : 0.106635E+01
total : 0.479802E+03
cputime/step: 0.506066E+01 ( 94 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.479804E+03 0.510430E+01 100.0 %
i/o time : 0.232821E+01 0.247682E-01 0.5 %
FFTs : 0.456583E+02 0.485726E+00 9.5 %
dot products : 0.156310E+02 0.166287E+00 3.3 %
geodesic : 0.569497E+02 0.605848E+00 11.9 %
fmf_dgemm : 0.501647E+02 0.533667E+00 10.5 %
m_diagonalize : 0.153451E-01 0.163245E-03 0.0 %
exchange correlation : 0.752897E+02 0.800954E+00 15.7 %
local pseudopotentials : 0.812778E-01 0.864658E-03 0.0 %
non-local pseudopotentials : 0.558015E+02 0.593633E+00 11.6 %
hartree potentials : 0.495673E+00 0.527311E-02 0.1 %
ion-ion interaction : 0.241392E+00 0.256800E-02 0.1 %
structure factors : 0.158639E+01 0.168765E-01 0.3 %
phase factors : 0.720024E-04 0.765983E-06 0.0 %
masking and packing : 0.352761E+02 0.375277E+00 7.4 %
queue fft : 0.209747E+03 0.223135E+01 43.7 %
queue fft (serial) : 0.703291E+02 0.748182E+00 14.7 %
queue fft (message passing): 0.131271E+03 0.139650E+01 27.4 %
non-local psp FFM : 0.138701E+02 0.147554E+00 2.9 %
non-local psp FMF : 0.390130E+02 0.415032E+00 8.1 %
non-local psp FFM A : 0.284738E+01 0.302913E-01 0.6 %
non-local psp FFM B : 0.103182E+02 0.109768E+00 2.2 %
>>> JOB COMPLETED AT Sat Jul 8 11:58:41 2017 <<<
Line search:
step= 1.00 grad=-2.5D-05 hess= 5.4D-05 energy= -105.344261 mode=bracket
new step= 0.23 predicted energy= -105.344293
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.56944862 -0.33199473 -1.65955761
2 C 6.0000 -1.24073017 0.71820157 -1.22932064
3 O 8.0000 -1.72025614 1.90157115 -1.61379285
4 O 8.0000 -0.28633223 0.95833766 -0.22967380
5 C 6.0000 0.37869244 -0.10048301 0.37884364
6 Cl 17.0000 1.35075233 -1.03195259 -0.78736690
7 Cl 17.0000 1.45984569 0.66561177 1.56366141
8 Cl 17.0000 -0.74771292 -1.18729727 1.23012481
9 H 1.0000 -1.29765924 2.59650510 -1.11603022
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.4339738175
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0172624049 0.2159609381 -0.2531436829
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 11:58:41 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 11:58:45 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053435910E+03 -0.26569E-03 0.11759E-01
20 -0.1053442533E+03 -0.11625E-04 0.21887E-04
30 -0.1053442877E+03 -0.75887E-06 0.86361E-06
40 -0.1053442901E+03 -0.81017E-07 0.39286E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 12:06:09 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442901E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461408222E+02 ( -0.10256E+01/electron)
hartree energy : 0.1637260080E+03 ( 0.68219E+01/electron)
exc-corr energy : -0.2357583769E+02 ( -0.98233E+00/electron)
ion-ion energy : 0.7653157955E+02 ( 0.85035E+01/ion)
kinetic (planewave) : 0.5825882651E+02 ( 0.24275E+01/electron)
V_local (planewave) : -0.3881223739E+03 ( -0.16172E+02/electron)
V_nl (planewave) : 0.7837507436E+01 ( 0.32656E+00/electron)
V_Coul (planewave) : 0.3274520159E+03 ( 0.13644E+02/electron)
V_xc. (planewave) : -0.3004005817E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422495331E+01
orbital energies:
-0.2575503E+00 ( -7.008eV)
-0.2611915E+00 ( -7.107eV)
-0.2692770E+00 ( -7.327eV)
-0.2728984E+00 ( -7.426eV)
-0.2973809E+00 ( -8.092eV)
-0.3020345E+00 ( -8.219eV)
-0.3030818E+00 ( -8.247eV)
-0.3116886E+00 ( -8.482eV)
-0.3241442E+00 ( -8.820eV)
-0.3747560E+00 ( -10.198eV)
-0.3777720E+00 ( -10.280eV)
-0.4208395E+00 ( -11.452eV)
-0.4243329E+00 ( -11.547eV)
-0.4672794E+00 ( -12.715eV)
-0.4707278E+00 ( -12.809eV)
-0.5166698E+00 ( -14.059eV)
-0.5820382E+00 ( -15.838eV)
-0.6473416E+00 ( -17.615eV)
-0.7661081E+00 ( -20.847eV)
-0.7685838E+00 ( -20.914eV)
-0.8440321E+00 ( -22.967eV)
-0.9685196E+00 ( -26.355eV)
-0.1001745E+01 ( -27.259eV)
-0.1077048E+01 ( -29.308eV)
Total PSPW energy : -0.1053442901E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4686, 0.3489, -0.4598 )
spin down ( -0.4686, 0.3489, -0.4598 )
total ( -0.4686, 0.3489, -0.4598 )
ionic ( -0.4631, 0.3685, -0.4524 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2665, 0.9391, 0.3571 ) au
|mu| = 1.0395 au, 2.6419 Debye
Translation force removed: ( 0.00001 0.00008 -0.00007)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000017 -0.000695 0.000106 )
2 C ( -0.000172 0.000757 0.000223 )
3 O ( -0.000075 -0.000030 -0.000212 )
4 O ( 0.000659 0.000071 -0.000094 )
5 C ( -0.000092 -0.000568 0.000159 )
6 Cl ( -0.000197 0.000093 0.000107 )
7 Cl ( -0.000077 0.000002 -0.000133 )
8 Cl ( 0.000088 0.000139 -0.000019 )
9 H ( 0.000021 -0.000015 0.000089 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.145637E-02
|F|/nion = 0.161819E-03
max|Fatom|= 0.807738E-03 ( 0.042eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301679E+01
main loop : 0.446888E+03
epilogue : 0.106398E+01
total : 0.450969E+03
cputime/step: 0.507828E+01 ( 88 evalulations, 39 linesearches)
Time spent doing total step percent
total time : 0.450971E+03 0.512467E+01 100.0 %
i/o time : 0.232476E+01 0.264177E-01 0.5 %
FFTs : 0.432933E+02 0.491969E+00 9.6 %
dot products : 0.143444E+02 0.163004E+00 3.2 %
geodesic : 0.523750E+02 0.595171E+00 11.6 %
fmf_dgemm : 0.476255E+02 0.541198E+00 10.6 %
m_diagonalize : 0.142927E-01 0.162417E-03 0.0 %
exchange correlation : 0.704914E+02 0.801039E+00 15.6 %
local pseudopotentials : 0.171714E+00 0.195129E-02 0.0 %
non-local pseudopotentials : 0.535228E+02 0.608213E+00 11.9 %
hartree potentials : 0.466812E+00 0.530468E-02 0.1 %
ion-ion interaction : 0.300491E+00 0.341467E-02 0.1 %
structure factors : 0.159038E+01 0.180725E-01 0.4 %
phase factors : 0.720024E-04 0.818209E-06 0.0 %
masking and packing : 0.332001E+02 0.377274E+00 7.4 %
queue fft : 0.196349E+03 0.223123E+01 43.5 %
queue fft (serial) : 0.658331E+02 0.748104E+00 14.6 %
queue fft (message passing): 0.122889E+03 0.139647E+01 27.2 %
non-local psp FFM : 0.129871E+02 0.147581E+00 2.9 %
non-local psp FMF : 0.365292E+02 0.415104E+00 8.1 %
non-local psp FFM A : 0.265702E+01 0.301934E-01 0.6 %
non-local psp FFM B : 0.966574E+01 0.109838E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 12:06:12 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -105.34429014 2.3D-07 0.00056 0.00018 0.00495 0.01202 6309.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18155 -0.00056
2 Stretch 2 3 1.33346 -0.00009
3 Stretch 2 4 1.40280 -0.00010
4 Stretch 3 9 0.95357 -0.00004
5 Stretch 4 5 1.39056 -0.00001
6 Stretch 5 6 1.78117 0.00024
7 Stretch 5 7 1.77752 0.00015
8 Stretch 5 8 1.78175 0.00016
9 Bend 1 2 3 125.71442 -0.00007
10 Bend 1 2 4 126.93541 0.00034
11 Bend 2 3 9 109.68608 0.00002
12 Bend 2 4 5 120.45571 0.00039
13 Bend 3 2 4 107.35013 -0.00027
14 Bend 4 5 6 111.88049 0.00012
15 Bend 4 5 7 104.73818 0.00010
16 Bend 4 5 8 111.78910 -0.00001
17 Bend 6 5 7 109.26090 -0.00010
18 Bend 6 5 8 109.80673 -0.00006
19 Bend 7 5 8 109.20484 -0.00006
20 Torsion 1 2 3 9 179.85204 0.00006
21 Torsion 1 2 4 5 -0.69533 0.00005
22 Torsion 2 4 5 6 62.14952 -0.00006
23 Torsion 2 4 5 7 -179.60724 -0.00005
24 Torsion 2 4 5 8 -61.47779 -0.00006
25 Torsion 3 2 4 5 179.24307 0.00006
26 Torsion 4 2 3 9 -0.08733 0.00005
Restricting overall step due to uphill motion. alpha= 0.50
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 12:06:12 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 12:06:16 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442911E+03 -0.30931E-06 0.15118E-04
20 -0.1053442916E+03 -0.82021E-07 0.14727E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 12:09:01 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442916E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461340116E+02 ( -0.10256E+01/electron)
hartree energy : 0.1637346374E+03 ( 0.68223E+01/electron)
exc-corr energy : -0.2357581548E+02 ( -0.98233E+00/electron)
ion-ion energy : 0.7653953064E+02 ( 0.85044E+01/ion)
kinetic (planewave) : 0.5825830320E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881388929E+03 ( -0.16172E+02/electron)
V_nl (planewave) : 0.7837945538E+01 ( 0.32658E+00/electron)
V_Coul (planewave) : 0.3274692747E+03 ( 0.13645E+02/electron)
V_xc. (planewave) : -0.3004003172E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422487436E+01
orbital energies:
-0.2575402E+00 ( -7.008eV)
-0.2611073E+00 ( -7.105eV)
-0.2692887E+00 ( -7.328eV)
-0.2728776E+00 ( -7.425eV)
-0.2973310E+00 ( -8.091eV)
-0.3020383E+00 ( -8.219eV)
-0.3031001E+00 ( -8.248eV)
-0.3116733E+00 ( -8.481eV)
-0.3241503E+00 ( -8.821eV)
-0.3747300E+00 ( -10.197eV)
-0.3778269E+00 ( -10.281eV)
-0.4208066E+00 ( -11.451eV)
-0.4243158E+00 ( -11.546eV)
-0.4672604E+00 ( -12.715eV)
-0.4707224E+00 ( -12.809eV)
-0.5166829E+00 ( -14.060eV)
-0.5820041E+00 ( -15.837eV)
-0.6472964E+00 ( -17.614eV)
-0.7661517E+00 ( -20.848eV)
-0.7685832E+00 ( -20.914eV)
-0.8440825E+00 ( -22.969eV)
-0.9683802E+00 ( -26.351eV)
-0.1001739E+01 ( -27.259eV)
-0.1077011E+01 ( -29.307eV)
Total PSPW energy : -0.1053442916E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4685, 0.3488, -0.4598 )
spin down ( -0.4685, 0.3488, -0.4598 )
total ( -0.4685, 0.3488, -0.4598 )
ionic ( -0.4630, 0.3684, -0.4524 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2662, 0.9390, 0.3571 ) au
|mu| = 1.0393 au, 2.6415 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301190E+01
main loop : 0.165905E+03
epilogue : 0.106477E+01
total : 0.169982E+03
cputime/step: 0.502743E+01 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.169984E+03 0.515102E+01 100.0 %
i/o time : 0.232393E+01 0.704221E-01 1.4 %
FFTs : 0.161659E+02 0.489875E+00 9.5 %
dot products : 0.505076E+01 0.153053E+00 3.0 %
geodesic : 0.187381E+02 0.567820E+00 11.0 %
fmf_dgemm : 0.171322E+02 0.519158E+00 10.1 %
m_diagonalize : 0.534343E-02 0.161922E-03 0.0 %
exchange correlation : 0.264242E+02 0.800733E+00 15.5 %
local pseudopotentials : 0.809479E-01 0.245297E-02 0.0 %
non-local pseudopotentials : 0.195787E+02 0.593295E+00 11.5 %
hartree potentials : 0.179607E+00 0.544263E-02 0.1 %
ion-ion interaction : 0.967128E-01 0.293069E-02 0.1 %
structure factors : 0.585279E+00 0.177357E-01 0.3 %
phase factors : 0.720024E-04 0.218189E-05 0.0 %
masking and packing : 0.127487E+02 0.386323E+00 7.5 %
queue fft : 0.736263E+02 0.223110E+01 43.3 %
queue fft (serial) : 0.246857E+02 0.748053E+00 14.5 %
queue fft (message passing): 0.460848E+02 0.139651E+01 27.1 %
non-local psp FFM : 0.485589E+01 0.147148E+00 2.9 %
non-local psp FMF : 0.136984E+02 0.415104E+00 8.1 %
non-local psp FFM A : 0.987662E+00 0.299291E-01 0.6 %
non-local psp FFM B : 0.361955E+01 0.109683E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 12:09:02 2017 <<<
Line search:
step= 0.50 grad=-3.6D-06 hess= 1.2D-06 energy= -105.344292 mode=downhill
new step= 1.55 predicted energy= -105.344293
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.56800595 -0.33244838 -1.65766935
2 C 6.0000 -1.23974376 0.71902965 -1.22846347
3 O 8.0000 -1.72113420 1.90141753 -1.61422399
4 O 8.0000 -0.28470392 0.95909380 -0.22996913
5 C 6.0000 0.37873460 -0.10140038 0.37832844
6 Cl 17.0000 1.35086484 -1.03265876 -0.78678308
7 Cl 17.0000 1.45953842 0.66464559 1.56319947
8 Cl 17.0000 -0.74860222 -1.18661783 1.22893704
9 H 1.0000 -1.29979667 2.59743843 -1.11646809
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.5592046993
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0113128943 0.1870653436 -0.2667719874
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 12:09:02 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 12:09:06 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442895E+03 -0.14406E-05 0.66685E-04
20 -0.1053442931E+03 -0.63996E-07 0.14373E-06
30 -0.1053442931E+03 -0.48701E-07 0.18734E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 12:13:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442931E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461269867E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637520738E+03 ( 0.68230E+01/electron)
exc-corr energy : -0.2357572970E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655628099E+02 ( 0.85063E+01/ion)
kinetic (planewave) : 0.5825719062E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881726618E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7838552965E+01 ( 0.32661E+00/electron)
V_Coul (planewave) : 0.3275041475E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003992800E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422483446E+01
orbital energies:
-0.2575313E+00 ( -7.008eV)
-0.2609287E+00 ( -7.100eV)
-0.2693240E+00 ( -7.329eV)
-0.2728535E+00 ( -7.425eV)
-0.2972244E+00 ( -8.088eV)
-0.3020662E+00 ( -8.220eV)
-0.3031516E+00 ( -8.249eV)
-0.3116597E+00 ( -8.481eV)
-0.3241782E+00 ( -8.821eV)
-0.3746854E+00 ( -10.196eV)
-0.3779444E+00 ( -10.284eV)
-0.4207459E+00 ( -11.449eV)
-0.4242875E+00 ( -11.546eV)
-0.4672500E+00 ( -12.715eV)
-0.4707315E+00 ( -12.809eV)
-0.5167309E+00 ( -14.061eV)
-0.5819320E+00 ( -15.835eV)
-0.6472300E+00 ( -17.612eV)
-0.7662650E+00 ( -20.851eV)
-0.7686170E+00 ( -20.915eV)
-0.8442327E+00 ( -22.973eV)
-0.9680838E+00 ( -26.343eV)
-0.1001746E+01 ( -27.259eV)
-0.1076950E+01 ( -29.306eV)
Total PSPW energy : -0.1053442931E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4683, 0.3487, -0.4598 )
spin down ( -0.4683, 0.3487, -0.4598 )
total ( -0.4683, 0.3487, -0.4598 )
ionic ( -0.4628, 0.3683, -0.4524 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2658, 0.9394, 0.3574 ) au
|mu| = 1.0396 au, 2.6423 Debye
Translation force removed: ( 0.00004 0.00007 -0.00006)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000154 0.000190 0.000135 )
2 C ( -0.000545 -0.000151 -0.000187 )
3 O ( 0.000195 -0.000054 0.000073 )
4 O ( 0.000377 0.000130 -0.000227 )
5 C ( -0.000040 -0.000199 0.000239 )
6 Cl ( -0.000124 0.000016 -0.000166 )
7 Cl ( 0.000054 0.000043 0.000099 )
8 Cl ( -0.000056 -0.000056 0.000060 )
9 H ( -0.000085 -0.000087 -0.000030 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.933730E-03
|F|/nion = 0.103748E-03
max|Fatom|= 0.595857E-03 ( 0.031eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301525E+01
main loop : 0.248837E+03
epilogue : 0.106561E+01
total : 0.252918E+03
cputime/step: 0.507831E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.252920E+03 0.516163E+01 100.0 %
i/o time : 0.232717E+01 0.474932E-01 0.9 %
FFTs : 0.245015E+02 0.500031E+00 9.7 %
dot products : 0.822730E+01 0.167904E+00 3.3 %
geodesic : 0.280339E+02 0.572120E+00 11.1 %
fmf_dgemm : 0.255881E+02 0.522207E+00 10.1 %
m_diagonalize : 0.798558E-02 0.162971E-03 0.0 %
exchange correlation : 0.392332E+02 0.800678E+00 15.5 %
local pseudopotentials : 0.171662E+00 0.350330E-02 0.1 %
non-local pseudopotentials : 0.303718E+02 0.619833E+00 12.0 %
hartree potentials : 0.261705E+00 0.534092E-02 0.1 %
ion-ion interaction : 0.252839E+00 0.515998E-02 0.1 %
structure factors : 0.973610E+00 0.198696E-01 0.4 %
phase factors : 0.717640E-04 0.146457E-05 0.0 %
masking and packing : 0.188082E+02 0.383841E+00 7.4 %
queue fft : 0.109332E+03 0.223126E+01 43.2 %
queue fft (serial) : 0.366582E+02 0.748127E+00 14.5 %
queue fft (message passing): 0.684284E+02 0.139650E+01 27.1 %
non-local psp FFM : 0.723390E+01 0.147631E+00 2.9 %
non-local psp FMF : 0.203373E+02 0.415046E+00 8.0 %
non-local psp FFM A : 0.148675E+01 0.303418E-01 0.6 %
non-local psp FFM B : 0.537901E+01 0.109776E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 12:13:15 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -105.34429313 -3.0D-06 0.00027 0.00011 0.00178 0.00404 6732.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18219 0.00027
2 Stretch 2 3 1.33364 0.00016
3 Stretch 2 4 1.40240 -0.00020
4 Stretch 3 9 0.95380 0.00011
5 Stretch 4 5 1.39098 -0.00012
6 Stretch 5 6 1.78038 -0.00002
7 Stretch 5 7 1.77732 -0.00014
8 Stretch 5 8 1.78104 -0.00008
9 Bend 1 2 3 125.68394 -0.00005
10 Bend 1 2 4 126.85874 0.00007
11 Bend 2 3 9 109.66804 -0.00001
12 Bend 2 4 5 120.37552 0.00011
13 Bend 3 2 4 107.45729 -0.00002
14 Bend 4 5 6 111.90281 0.00024
15 Bend 4 5 7 104.65371 -0.00002
16 Bend 4 5 8 111.80861 -0.00005
17 Bend 6 5 7 109.24933 -0.00012
18 Bend 6 5 8 109.84295 -0.00005
19 Bend 7 5 8 109.21666 0.00000
20 Torsion 1 2 3 9 179.76347 -0.00000
21 Torsion 1 2 4 5 -0.78632 0.00007
22 Torsion 2 4 5 6 62.28569 0.00002
23 Torsion 2 4 5 7 -179.52383 -0.00001
24 Torsion 2 4 5 8 -61.42046 -0.00005
25 Torsion 3 2 4 5 179.15584 0.00001
26 Torsion 4 2 3 9 -0.17956 0.00006
Restricting overall step due to uphill motion. alpha= 0.90
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 12:13:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 12:13:19 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442922E+03 -0.73929E-06 0.30011E-04
20 -0.1053442940E+03 -0.86384E-07 0.59177E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 12:16:35 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442940E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461162420E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637568111E+03 ( 0.68232E+01/electron)
exc-corr energy : -0.2357570556E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655995049E+02 ( 0.85067E+01/ion)
kinetic (planewave) : 0.5825702751E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881810155E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7838637965E+01 ( 0.32661E+00/electron)
V_Coul (planewave) : 0.3275136222E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003989640E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422466186E+01
orbital energies:
-0.2575300E+00 ( -7.008eV)
-0.2608912E+00 ( -7.099eV)
-0.2693132E+00 ( -7.328eV)
-0.2728561E+00 ( -7.425eV)
-0.2972200E+00 ( -8.088eV)
-0.3020422E+00 ( -8.219eV)
-0.3031308E+00 ( -8.249eV)
-0.3116406E+00 ( -8.480eV)
-0.3241619E+00 ( -8.821eV)
-0.3746451E+00 ( -10.195eV)
-0.3780119E+00 ( -10.286eV)
-0.4207329E+00 ( -11.449eV)
-0.4243087E+00 ( -11.546eV)
-0.4671736E+00 ( -12.713eV)
-0.4706593E+00 ( -12.807eV)
-0.5167007E+00 ( -14.060eV)
-0.5820019E+00 ( -15.837eV)
-0.6470546E+00 ( -17.607eV)
-0.7662587E+00 ( -20.851eV)
-0.7686025E+00 ( -20.915eV)
-0.8441794E+00 ( -22.971eV)
-0.9681074E+00 ( -26.344eV)
-0.1001706E+01 ( -27.258eV)
-0.1076884E+01 ( -29.304eV)
Total PSPW energy : -0.1053442940E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4682, 0.3487, -0.4598 )
spin down ( -0.4682, 0.3487, -0.4598 )
total ( -0.4682, 0.3487, -0.4598 )
ionic ( -0.4627, 0.3682, -0.4523 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2646, 0.9396, 0.3575 ) au
|mu| = 1.0395 au, 2.6421 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301487E+01
main loop : 0.196756E+03
epilogue : 0.106700E+01
total : 0.200838E+03
cputime/step: 0.504503E+01 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.200840E+03 0.514974E+01 100.0 %
i/o time : 0.232862E+01 0.597082E-01 1.2 %
FFTs : 0.190510E+02 0.488486E+00 9.5 %
dot products : 0.600287E+01 0.153920E+00 3.0 %
geodesic : 0.227115E+02 0.582345E+00 11.3 %
fmf_dgemm : 0.207589E+02 0.532280E+00 10.3 %
m_diagonalize : 0.639628E-02 0.164007E-03 0.0 %
exchange correlation : 0.312326E+02 0.800836E+00 15.6 %
local pseudopotentials : 0.810819E-01 0.207902E-02 0.0 %
non-local pseudopotentials : 0.231626E+02 0.593913E+00 11.5 %
hartree potentials : 0.212274E+00 0.544292E-02 0.1 %
ion-ion interaction : 0.965369E-01 0.247530E-02 0.0 %
structure factors : 0.679483E+00 0.174226E-01 0.3 %
phase factors : 0.669956E-04 0.171784E-05 0.0 %
masking and packing : 0.149555E+02 0.383475E+00 7.4 %
queue fft : 0.870138E+02 0.223112E+01 43.3 %
queue fft (serial) : 0.291756E+02 0.748093E+00 14.5 %
queue fft (message passing): 0.544605E+02 0.139642E+01 27.1 %
non-local psp FFM : 0.576173E+01 0.147737E+00 2.9 %
non-local psp FMF : 0.161903E+02 0.415135E+00 8.1 %
non-local psp FFM A : 0.118435E+01 0.303680E-01 0.6 %
non-local psp FFM B : 0.428388E+01 0.109843E+00 2.1 %
>>> JOB COMPLETED AT Sat Jul 8 12:16:36 2017 <<<
Line search:
step= 0.90 grad=-1.8D-06 hess= 9.1D-07 energy= -105.344294 mode=accept
new step= 0.90 predicted energy= -105.344294
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.56751677 -0.33254160 -1.65695623
2 C 6.0000 -1.23976859 0.71917261 -1.22820383
3 O 8.0000 -1.72092384 1.90110949 -1.61485509
4 O 8.0000 -0.28415077 0.95960385 -0.22992953
5 C 6.0000 0.37868936 -0.10146528 0.37865756
6 Cl 17.0000 1.35006532 -1.03194926 -0.78764232
7 Cl 17.0000 1.45970288 0.66399953 1.56377863
8 Cl 17.0000 -0.74867503 -1.18684885 1.22904408
9 H 1.0000 -1.30027143 2.59741917 -1.11700543
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.5692187995
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0168070836 0.1841749631 -0.2648322932
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 12:16:36 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 12:16:39 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442940E+03 -0.36064E-07 0.13703E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 12:17:02 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442940E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461162434E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637568109E+03 ( 0.68232E+01/electron)
exc-corr energy : -0.2357570540E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655995049E+02 ( 0.85067E+01/ion)
kinetic (planewave) : 0.5825702830E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881810148E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7838636403E+01 ( 0.32661E+00/electron)
V_Coul (planewave) : 0.3275136219E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003989618E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422466182E+01
orbital energies:
-0.2575300E+00 ( -7.008eV)
-0.2608915E+00 ( -7.099eV)
-0.2693131E+00 ( -7.328eV)
-0.2728561E+00 ( -7.425eV)
-0.2972200E+00 ( -8.088eV)
-0.3020422E+00 ( -8.219eV)
-0.3031307E+00 ( -8.249eV)
-0.3116406E+00 ( -8.480eV)
-0.3241618E+00 ( -8.821eV)
-0.3746451E+00 ( -10.195eV)
-0.3780117E+00 ( -10.286eV)
-0.4207331E+00 ( -11.449eV)
-0.4243086E+00 ( -11.546eV)
-0.4671737E+00 ( -12.713eV)
-0.4706593E+00 ( -12.807eV)
-0.5167007E+00 ( -14.060eV)
-0.5820017E+00 ( -15.837eV)
-0.6470547E+00 ( -17.607eV)
-0.7662586E+00 ( -20.851eV)
-0.7686025E+00 ( -20.915eV)
-0.8441794E+00 ( -22.971eV)
-0.9681075E+00 ( -26.344eV)
-0.1001706E+01 ( -27.258eV)
-0.1076884E+01 ( -29.304eV)
Total PSPW energy : -0.1053442940E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4682, 0.3487, -0.4598 )
spin down ( -0.4682, 0.3487, -0.4598 )
total ( -0.4682, 0.3487, -0.4598 )
ionic ( -0.4627, 0.3682, -0.4523 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2646, 0.9396, 0.3575 ) au
|mu| = 1.0395 au, 2.6421 Debye
Translation force removed: ( -0.00001 0.00007 -0.00007)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000022 0.000040 -0.000083 )
2 C ( -0.000211 -0.000171 -0.000079 )
3 O ( 0.000129 0.000105 0.000229 )
4 O ( 0.000120 -0.000058 -0.000143 )
5 C ( -0.000014 -0.000072 0.000091 )
6 Cl ( -0.000083 0.000014 -0.000092 )
7 Cl ( 0.000026 -0.000023 0.000076 )
8 Cl ( 0.000031 0.000056 0.000011 )
9 H ( -0.000008 -0.000051 0.000004 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.500893E-03
|F|/nion = 0.556548E-04
max|Fatom|= 0.283335E-03 ( 0.015eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301493E+01
main loop : 0.259856E+02
epilogue : 0.107950E+01
total : 0.300800E+02
cputime/step: 0.519712E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.300820E+02 0.601639E+01 100.0 %
i/o time : 0.233948E+01 0.467896E+00 7.8 %
FFTs : 0.324611E+01 0.649223E+00 10.8 %
dot products : 0.142157E+01 0.284313E+00 4.7 %
geodesic : 0.128699E+01 0.257398E+00 4.3 %
fmf_dgemm : 0.127864E+01 0.255728E+00 4.3 %
m_diagonalize : 0.720023E-03 0.144005E-03 0.0 %
exchange correlation : 0.399116E+01 0.798232E+00 13.3 %
local pseudopotentials : 0.171486E+00 0.342972E-01 0.6 %
non-local pseudopotentials : 0.424453E+01 0.848905E+00 14.1 %
hartree potentials : 0.316136E-01 0.632272E-02 0.1 %
ion-ion interaction : 0.155896E+00 0.311792E-01 0.5 %
structure factors : 0.253921E+00 0.507842E-01 0.8 %
phase factors : 0.929832E-04 0.185966E-04 0.0 %
masking and packing : 0.257109E+01 0.514218E+00 8.5 %
queue fft : 0.111633E+02 0.223266E+01 37.1 %
queue fft (serial) : 0.374307E+01 0.748613E+00 12.4 %
queue fft (message passing): 0.698701E+01 0.139740E+01 23.2 %
non-local psp FFM : 0.738731E+00 0.147746E+00 2.5 %
non-local psp FMF : 0.207421E+01 0.414842E+00 6.9 %
non-local psp FFM A : 0.152146E+00 0.304292E-01 0.5 %
non-local psp FFM B : 0.548727E+00 0.109745E+00 1.8 %
>>> JOB COMPLETED AT Sat Jul 8 12:17:06 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -105.34429402 -8.9D-07 0.00020 0.00008 0.00084 0.00162 6963.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18210 -0.00001
2 Stretch 2 3 1.33341 0.00005
3 Stretch 2 4 1.40270 -0.00009
4 Stretch 3 9 0.95376 0.00007
5 Stretch 4 5 1.39126 0.00005
6 Stretch 5 6 1.78034 0.00002
7 Stretch 5 7 1.77737 -0.00008
8 Stretch 5 8 1.78106 0.00006
9 Bend 1 2 3 125.69085 -0.00006
10 Bend 1 2 4 126.83556 -0.00014
11 Bend 2 3 9 109.67131 0.00001
12 Bend 2 4 5 120.34250 -0.00020
13 Bend 3 2 4 107.47359 0.00020
14 Bend 4 5 6 111.83814 0.00009
15 Bend 4 5 7 104.65424 0.00000
16 Bend 4 5 8 111.84288 0.00001
17 Bend 6 5 7 109.27185 -0.00007
18 Bend 6 5 8 109.85504 -0.00006
19 Bend 7 5 8 109.21245 0.00004
20 Torsion 1 2 3 9 179.74316 -0.00000
21 Torsion 1 2 4 5 -0.85189 0.00007
22 Torsion 2 4 5 6 62.32978 0.00002
23 Torsion 2 4 5 7 -179.48565 -0.00002
24 Torsion 2 4 5 8 -61.36949 0.00003
25 Torsion 3 2 4 5 179.15232 0.00006
26 Torsion 4 2 3 9 -0.26098 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -105.34429402 -8.9D-07 0.00020 0.00008 0.00084 0.00162 6963.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18210 -0.00001
2 Stretch 2 3 1.33341 0.00005
3 Stretch 2 4 1.40270 -0.00009
4 Stretch 3 9 0.95376 0.00007
5 Stretch 4 5 1.39126 0.00005
6 Stretch 5 6 1.78034 0.00002
7 Stretch 5 7 1.77737 -0.00008
8 Stretch 5 8 1.78106 0.00006
9 Bend 1 2 3 125.69085 -0.00006
10 Bend 1 2 4 126.83556 -0.00014
11 Bend 2 3 9 109.67131 0.00001
12 Bend 2 4 5 120.34250 -0.00020
13 Bend 3 2 4 107.47359 0.00020
14 Bend 4 5 6 111.83814 0.00009
15 Bend 4 5 7 104.65424 0.00000
16 Bend 4 5 8 111.84288 0.00001
17 Bend 6 5 7 109.27185 -0.00007
18 Bend 6 5 8 109.85504 -0.00006
19 Bend 7 5 8 109.21245 0.00004
20 Torsion 1 2 3 9 179.74316 -0.00000
21 Torsion 1 2 4 5 -0.85189 0.00007
22 Torsion 2 4 5 6 62.32978 0.00002
23 Torsion 2 4 5 7 -179.48565 -0.00002
24 Torsion 2 4 5 8 -61.36949 0.00003
25 Torsion 3 2 4 5 179.15232 0.00006
26 Torsion 4 2 3 9 -0.26098 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.56751677 -0.33254160 -1.65695623
2 C 6.0000 -1.23976859 0.71917261 -1.22820383
3 O 8.0000 -1.72092384 1.90110949 -1.61485509
4 O 8.0000 -0.28415077 0.95960385 -0.22992953
5 C 6.0000 0.37868936 -0.10146528 0.37865756
6 Cl 17.0000 1.35006532 -1.03194926 -0.78764232
7 Cl 17.0000 1.45970288 0.66399953 1.56377863
8 Cl 17.0000 -0.74867503 -1.18684885 1.22904408
9 H 1.0000 -1.30027143 2.59741917 -1.11700543
Atomic Mass
-----------
O 15.994910
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 653.5692187995
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0168070836 0.1841749631 -0.2648322932
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18210 -0.03249
2 Stretch 2 3 1.33341 -0.00942
3 Stretch 2 4 1.40270 0.06427
4 Stretch 3 9 0.95376 -0.02201
5 Stretch 4 5 1.39126 -0.03923
6 Stretch 5 6 1.78034 0.00089
7 Stretch 5 7 1.77737 -0.03235
8 Stretch 5 8 1.78106 0.00188
9 Bend 1 2 3 125.69085 1.51633
10 Bend 1 2 4 126.83556 -1.38405
11 Bend 2 3 9 109.67131 1.90888
12 Bend 2 4 5 120.34250 4.46109
13 Bend 3 2 4 107.47359 -0.13215
14 Bend 4 5 6 111.83814 -0.43024
15 Bend 4 5 7 104.65424 -0.63067
16 Bend 4 5 8 111.84288 -0.80006
17 Bend 6 5 7 109.27185 2.74697
18 Bend 6 5 8 109.85504 -3.14421
19 Bend 7 5 8 109.21245 2.78276
20 Torsion 1 2 3 9 179.74316 -0.98773
21 Torsion 1 2 4 5 -0.85189 -1.51811
22 Torsion 2 4 5 6 62.32978 -2.87323
23 Torsion 2 4 5 7 -179.48565 -0.18998
24 Torsion 2 4 5 8 -61.36949 2.35093
25 Torsion 3 2 4 5 179.15232 -1.64262
26 Torsion 4 2 3 9 -0.26098 -0.86965
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.23384 | 1.18210
3 O | 2 C | 2.51978 | 1.33341
4 O | 2 C | 2.65072 | 1.40270
5 C | 4 O | 2.62910 | 1.39126
6 Cl | 5 C | 3.36436 | 1.78034
7 Cl | 5 C | 3.35874 | 1.77737
8 Cl | 5 C | 3.36571 | 1.78106
9 H | 3 O | 1.80234 | 0.95376
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 O | 125.69
1 O | 2 C | 4 O | 126.84
3 O | 2 C | 4 O | 107.47
2 C | 3 O | 9 H | 109.67
2 C | 4 O | 5 C | 120.34
4 O | 5 C | 6 Cl | 111.84
4 O | 5 C | 7 Cl | 104.65
4 O | 5 C | 8 Cl | 111.84
6 Cl | 5 C | 7 Cl | 109.27
6 Cl | 5 C | 8 Cl | 109.86
7 Cl | 5 C | 8 Cl | 109.21
------------------------------------------------------------------------------
number of included internuclear angles: 11
==============================================================================
Task times cpu: 6920.9s wall: 6963.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 12:17:06 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 12:17:09 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442940E+03 -0.17601E-07 0.57217E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 12:17:32 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442940E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461162452E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637568107E+03 ( 0.68232E+01/electron)
exc-corr energy : -0.2357570524E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655995049E+02 ( 0.85067E+01/ion)
kinetic (planewave) : 0.5825702892E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881810139E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7838634944E+01 ( 0.32661E+00/electron)
V_Coul (planewave) : 0.3275136214E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003989595E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422466181E+01
orbital energies:
-0.2575299E+00 ( -7.008eV)
-0.2608916E+00 ( -7.099eV)
-0.2693131E+00 ( -7.328eV)
-0.2728561E+00 ( -7.425eV)
-0.2972201E+00 ( -8.088eV)
-0.3020422E+00 ( -8.219eV)
-0.3031306E+00 ( -8.249eV)
-0.3116406E+00 ( -8.480eV)
-0.3241618E+00 ( -8.821eV)
-0.3746451E+00 ( -10.195eV)
-0.3780115E+00 ( -10.286eV)
-0.4207334E+00 ( -11.449eV)
-0.4243086E+00 ( -11.546eV)
-0.4671737E+00 ( -12.713eV)
-0.4706593E+00 ( -12.807eV)
-0.5167007E+00 ( -14.060eV)
-0.5820016E+00 ( -15.837eV)
-0.6470547E+00 ( -17.607eV)
-0.7662586E+00 ( -20.851eV)
-0.7686024E+00 ( -20.915eV)
-0.8441794E+00 ( -22.971eV)
-0.9681075E+00 ( -26.344eV)
-0.1001706E+01 ( -27.258eV)
-0.1076884E+01 ( -29.304eV)
Total PSPW energy : -0.1053442940E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4682, 0.3487, -0.4598 )
spin down ( -0.4682, 0.3487, -0.4598 )
total ( -0.4682, 0.3487, -0.4598 )
ionic ( -0.4627, 0.3682, -0.4523 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2646, 0.9396, 0.3575 ) au
|mu| = 1.0395 au, 2.6421 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.301841E+01
main loop : 0.236024E+02
epilogue : 0.107691E+01
total : 0.276977E+02
cputime/step: 0.472048E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.276995E+02 0.553990E+01 100.0 %
i/o time : 0.233700E+01 0.467399E+00 8.4 %
FFTs : 0.267184E+01 0.534368E+00 9.6 %
dot products : 0.692410E+00 0.138482E+00 2.5 %
geodesic : 0.131448E+01 0.262895E+00 4.7 %
fmf_dgemm : 0.130331E+01 0.260662E+00 4.7 %
m_diagonalize : 0.669717E-03 0.133943E-03 0.0 %
exchange correlation : 0.396148E+01 0.792297E+00 14.3 %
local pseudopotentials : 0.810080E-01 0.162016E-01 0.3 %
non-local pseudopotentials : 0.296991E+01 0.593981E+00 10.7 %
hartree potentials : 0.316656E-01 0.633311E-02 0.1 %
ion-ion interaction : 0.484130E-01 0.968261E-02 0.2 %
structure factors : 0.135642E+00 0.271285E-01 0.5 %
phase factors : 0.720024E-04 0.144005E-04 0.0 %
masking and packing : 0.240982E+01 0.481964E+00 8.7 %
queue fft : 0.111575E+02 0.223150E+01 40.3 %
queue fft (serial) : 0.373763E+01 0.747526E+00 13.5 %
queue fft (message passing): 0.698710E+01 0.139742E+01 25.2 %
non-local psp FFM : 0.739618E+00 0.147924E+00 2.7 %
non-local psp FMF : 0.207453E+01 0.414906E+00 7.5 %
non-local psp FFM A : 0.152079E+00 0.304159E-01 0.5 %
non-local psp FFM B : 0.549659E+00 0.109932E+00 2.0 %
>>> JOB COMPLETED AT Sat Jul 8 12:17:34 2017 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 6992.7 date: Sat Jul 8 12:17:36 2017
Fixed ion positions: 2 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442874E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442874E+03
== Timing ==
cputime in seconds
prologue : 0.301238E+01
main loop : 0.258637E+03
epilogue : 0.106374E+01
total : 0.262713E+03
cputime/step: 0.507132E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:22:02 2017 <<<
atom: 1 xyz: 1(-) wall time: 7258.8 date: Sat Jul 8 12:22:02 2017
Fixed ion positions: 2 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442868E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442868E+03
== Timing ==
cputime in seconds
prologue : 0.300214E+01
main loop : 0.258605E+03
epilogue : 0.106378E+01
total : 0.262671E+03
cputime/step: 0.507068E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:26:28 2017 <<<
atom: 1 xyz: 2(+) wall time: 7525.2 date: Sat Jul 8 12:26:28 2017
Fixed ion positions: 2 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442590E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442590E+03
== Timing ==
cputime in seconds
prologue : 0.301163E+01
main loop : 0.258697E+03
epilogue : 0.108467E+01
total : 0.262793E+03
cputime/step: 0.507248E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:30:54 2017 <<<
atom: 1 xyz: 2(-) wall time: 7790.7 date: Sat Jul 8 12:30:54 2017
Fixed ion positions: 2 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442576E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442576E+03
== Timing ==
cputime in seconds
prologue : 0.300305E+01
main loop : 0.258966E+03
epilogue : 0.106657E+01
total : 0.263036E+03
cputime/step: 0.507776E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:35:21 2017 <<<
atom: 1 xyz: 3(+) wall time: 8057.5 date: Sat Jul 8 12:35:21 2017
Fixed ion positions: 2 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442851E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442851E+03
== Timing ==
cputime in seconds
prologue : 0.301052E+01
main loop : 0.258691E+03
epilogue : 0.109298E+01
total : 0.262795E+03
cputime/step: 0.507238E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:39:46 2017 <<<
atom: 1 xyz: 3(-) wall time: 8322.9 date: Sat Jul 8 12:39:46 2017
Fixed ion positions: 2 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442850E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442850E+03
== Timing ==
cputime in seconds
prologue : 0.300249E+01
main loop : 0.258805E+03
epilogue : 0.108243E+01
total : 0.262890E+03
cputime/step: 0.507460E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:44:13 2017 <<<
atom: 2 xyz: 1(+) wall time: 8589.5 date: Sat Jul 8 12:44:13 2017
Fixed ion positions: 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442752E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442752E+03
== Timing ==
cputime in seconds
prologue : 0.300727E+01
main loop : 0.243863E+03
epilogue : 0.108025E+01
total : 0.247951E+03
cputime/step: 0.508048E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:48:23 2017 <<<
atom: 2 xyz: 1(-) wall time: 8840.2 date: Sat Jul 8 12:48:23 2017
Fixed ion positions: 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442795E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442795E+03
== Timing ==
cputime in seconds
prologue : 0.301007E+01
main loop : 0.244244E+03
epilogue : 0.109373E+01
total : 0.248347E+03
cputime/step: 0.508841E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:52:34 2017 <<<
atom: 2 xyz: 2(+) wall time: 9091.1 date: Sat Jul 8 12:52:34 2017
Fixed ion positions: 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442435E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442435E+03
== Timing ==
cputime in seconds
prologue : 0.301142E+01
main loop : 0.248670E+03
epilogue : 0.107080E+01
total : 0.252752E+03
cputime/step: 0.507489E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 12:56:50 2017 <<<
atom: 2 xyz: 2(-) wall time: 9346.6 date: Sat Jul 8 12:56:50 2017
Fixed ion positions: 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442455E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442455E+03
== Timing ==
cputime in seconds
prologue : 0.300280E+01
main loop : 0.248302E+03
epilogue : 0.107779E+01
total : 0.252383E+03
cputime/step: 0.506740E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:01:06 2017 <<<
atom: 2 xyz: 3(+) wall time: 9602.7 date: Sat Jul 8 13:01:06 2017
Fixed ion positions: 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442743E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442743E+03
== Timing ==
cputime in seconds
prologue : 0.301435E+01
main loop : 0.243947E+03
epilogue : 0.107816E+01
total : 0.248040E+03
cputime/step: 0.508224E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:05:16 2017 <<<
atom: 2 xyz: 3(-) wall time: 9853.3 date: Sat Jul 8 13:05:16 2017
Fixed ion positions: 3 4 5 6 7 8 9
Total PSPW energy : -0.1053442775E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442775E+03
== Timing ==
cputime in seconds
prologue : 0.301326E+01
main loop : 0.243889E+03
epilogue : 0.106486E+01
total : 0.247968E+03
cputime/step: 0.508103E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:09:27 2017 <<<
atom: 3 xyz: 1(+) wall time: 10103.9 date: Sat Jul 8 13:09:27 2017
Fixed ion positions: 4 5 6 7 8 9
Total PSPW energy : -0.1053442848E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442848E+03
== Timing ==
cputime in seconds
prologue : 0.300386E+01
main loop : 0.258513E+03
epilogue : 0.106902E+01
total : 0.262586E+03
cputime/step: 0.506888E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:13:53 2017 <<<
atom: 3 xyz: 1(-) wall time: 10370.1 date: Sat Jul 8 13:13:53 2017
Fixed ion positions: 4 5 6 7 8 9
Total PSPW energy : -0.1053442815E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442815E+03
== Timing ==
cputime in seconds
prologue : 0.301495E+01
main loop : 0.258672E+03
epilogue : 0.107987E+01
total : 0.262767E+03
cputime/step: 0.507200E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:18:19 2017 <<<
atom: 3 xyz: 2(+) wall time: 10635.6 date: Sat Jul 8 13:18:19 2017
Fixed ion positions: 4 5 6 7 8 9
Total PSPW energy : -0.1053442681E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442681E+03
== Timing ==
cputime in seconds
prologue : 0.300281E+01
main loop : 0.259012E+03
epilogue : 0.106474E+01
total : 0.263079E+03
cputime/step: 0.507866E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:22:45 2017 <<<
atom: 3 xyz: 2(-) wall time: 10902.4 date: Sat Jul 8 13:22:45 2017
Fixed ion positions: 4 5 6 7 8 9
Total PSPW energy : -0.1053442653E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442653E+03
== Timing ==
cputime in seconds
prologue : 0.301118E+01
main loop : 0.258697E+03
epilogue : 0.107924E+01
total : 0.262787E+03
cputime/step: 0.507249E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:27:11 2017 <<<
atom: 3 xyz: 3(+) wall time: 11167.8 date: Sat Jul 8 13:27:11 2017
Fixed ion positions: 4 5 6 7 8 9
Total PSPW energy : -0.1053442833E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442833E+03
== Timing ==
cputime in seconds
prologue : 0.300358E+01
main loop : 0.258730E+03
epilogue : 0.106379E+01
total : 0.262797E+03
cputime/step: 0.507313E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:31:37 2017 <<<
atom: 3 xyz: 3(-) wall time: 11434.4 date: Sat Jul 8 13:31:37 2017
Fixed ion positions: 4 5 6 7 8 9
Total PSPW energy : -0.1053442815E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442815E+03
== Timing ==
cputime in seconds
prologue : 0.301392E+01
main loop : 0.258712E+03
epilogue : 0.106380E+01
total : 0.262790E+03
cputime/step: 0.507279E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:36:03 2017 <<<
atom: 4 xyz: 1(+) wall time: 11699.8 date: Sat Jul 8 13:36:03 2017
Fixed ion positions: 5 6 7 8 9
Total PSPW energy : -0.1053442852E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442852E+03
== Timing ==
cputime in seconds
prologue : 0.300320E+01
main loop : 0.279282E+03
epilogue : 0.106243E+01
total : 0.283348E+03
cputime/step: 0.507786E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:40:50 2017 <<<
atom: 4 xyz: 1(-) wall time: 11987.0 date: Sat Jul 8 13:40:50 2017
Fixed ion positions: 5 6 7 8 9
Total PSPW energy : -0.1053442805E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442805E+03
== Timing ==
cputime in seconds
prologue : 0.301186E+01
main loop : 0.279487E+03
epilogue : 0.106462E+01
total : 0.283563E+03
cputime/step: 0.508158E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:45:36 2017 <<<
atom: 4 xyz: 2(+) wall time: 12273.2 date: Sat Jul 8 13:45:36 2017
Fixed ion positions: 5 6 7 8 9
Total PSPW energy : -0.1053442799E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442799E+03
== Timing ==
cputime in seconds
prologue : 0.300183E+01
main loop : 0.279131E+03
epilogue : 0.106308E+01
total : 0.283196E+03
cputime/step: 0.507511E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:50:23 2017 <<<
atom: 4 xyz: 2(-) wall time: 12560.1 date: Sat Jul 8 13:50:23 2017
Fixed ion positions: 5 6 7 8 9
Total PSPW energy : -0.1053442775E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442775E+03
== Timing ==
cputime in seconds
prologue : 0.301347E+01
main loop : 0.269087E+03
epilogue : 0.106638E+01
total : 0.273166E+03
cputime/step: 0.507711E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:54:59 2017 <<<
atom: 4 xyz: 3(+) wall time: 12836.1 date: Sat Jul 8 13:54:59 2017
Fixed ion positions: 5 6 7 8 9
Total PSPW energy : -0.1053442803E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442803E+03
== Timing ==
cputime in seconds
prologue : 0.301317E+01
main loop : 0.279050E+03
epilogue : 0.108643E+01
total : 0.283149E+03
cputime/step: 0.507363E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 13:59:45 2017 <<<
atom: 4 xyz: 3(-) wall time: 13121.9 date: Sat Jul 8 13:59:45 2017
Fixed ion positions: 5 6 7 8 9
Total PSPW energy : -0.1053442845E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442845E+03
== Timing ==
cputime in seconds
prologue : 0.301023E+01
main loop : 0.278997E+03
epilogue : 0.106447E+01
total : 0.283071E+03
cputime/step: 0.507267E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:04:31 2017 <<<
atom: 5 xyz: 1(+) wall time: 13407.7 date: Sat Jul 8 14:04:31 2017
Fixed ion positions: 6 7 8 9
Total PSPW energy : -0.1053442810E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442810E+03
== Timing ==
cputime in seconds
prologue : 0.301207E+01
main loop : 0.243818E+03
epilogue : 0.106192E+01
total : 0.247892E+03
cputime/step: 0.507955E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:08:41 2017 <<<
atom: 5 xyz: 1(-) wall time: 13658.3 date: Sat Jul 8 14:08:41 2017
Fixed ion positions: 6 7 8 9
Total PSPW energy : -0.1053442812E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442812E+03
== Timing ==
cputime in seconds
prologue : 0.301094E+01
main loop : 0.243825E+03
epilogue : 0.107338E+01
total : 0.247909E+03
cputime/step: 0.507969E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:12:52 2017 <<<
atom: 5 xyz: 2(+) wall time: 13908.9 date: Sat Jul 8 14:12:52 2017
Fixed ion positions: 6 7 8 9
Total PSPW energy : -0.1053442807E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442807E+03
== Timing ==
cputime in seconds
prologue : 0.301220E+01
main loop : 0.243757E+03
epilogue : 0.107466E+01
total : 0.247844E+03
cputime/step: 0.507827E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:17:03 2017 <<<
atom: 5 xyz: 2(-) wall time: 14159.5 date: Sat Jul 8 14:17:03 2017
Fixed ion positions: 6 7 8 9
Total PSPW energy : -0.1053442817E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442817E+03
== Timing ==
cputime in seconds
prologue : 0.301038E+01
main loop : 0.254471E+03
epilogue : 0.107841E+01
total : 0.258560E+03
cputime/step: 0.508942E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:21:24 2017 <<<
atom: 5 xyz: 3(+) wall time: 14420.7 date: Sat Jul 8 14:21:24 2017
Fixed ion positions: 6 7 8 9
Total PSPW energy : -0.1053442815E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442815E+03
== Timing ==
cputime in seconds
prologue : 0.303098E+01
main loop : 0.244174E+03
epilogue : 0.106700E+01
total : 0.248272E+03
cputime/step: 0.508697E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:25:35 2017 <<<
atom: 5 xyz: 3(-) wall time: 14671.7 date: Sat Jul 8 14:25:35 2017
Fixed ion positions: 6 7 8 9
Total PSPW energy : -0.1053442807E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442807E+03
== Timing ==
cputime in seconds
prologue : 0.301338E+01
main loop : 0.243879E+03
epilogue : 0.108460E+01
total : 0.247976E+03
cputime/step: 0.508080E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:29:45 2017 <<<
atom: 6 xyz: 1(+) wall time: 14922.3 date: Sat Jul 8 14:29:45 2017
Fixed ion positions: 7 8 9
Total PSPW energy : -0.1053442896E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442896E+03
== Timing ==
cputime in seconds
prologue : 0.301189E+01
main loop : 0.254054E+03
epilogue : 0.107241E+01
total : 0.258138E+03
cputime/step: 0.508107E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:34:06 2017 <<<
atom: 6 xyz: 1(-) wall time: 15183.2 date: Sat Jul 8 14:34:06 2017
Fixed ion positions: 7 8 9
Total PSPW energy : -0.1053442905E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442905E+03
== Timing ==
cputime in seconds
prologue : 0.301123E+01
main loop : 0.254396E+03
epilogue : 0.106609E+01
total : 0.258474E+03
cputime/step: 0.508793E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:38:28 2017 <<<
atom: 6 xyz: 2(+) wall time: 15444.5 date: Sat Jul 8 14:38:28 2017
Fixed ion positions: 7 8 9
Total PSPW energy : -0.1053442907E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442907E+03
== Timing ==
cputime in seconds
prologue : 0.300969E+01
main loop : 0.254112E+03
epilogue : 0.106606E+01
total : 0.258188E+03
cputime/step: 0.508224E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:42:48 2017 <<<
atom: 6 xyz: 2(-) wall time: 15705.4 date: Sat Jul 8 14:42:48 2017
Fixed ion positions: 7 8 9
Total PSPW energy : -0.1053442898E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442898E+03
== Timing ==
cputime in seconds
prologue : 0.300915E+01
main loop : 0.254115E+03
epilogue : 0.106276E+01
total : 0.258187E+03
cputime/step: 0.508229E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:47:09 2017 <<<
atom: 6 xyz: 3(+) wall time: 15966.3 date: Sat Jul 8 14:47:09 2017
Fixed ion positions: 7 8 9
Total PSPW energy : -0.1053442883E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442883E+03
== Timing ==
cputime in seconds
prologue : 0.301244E+01
main loop : 0.254137E+03
epilogue : 0.106655E+01
total : 0.258216E+03
cputime/step: 0.508273E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:51:30 2017 <<<
atom: 6 xyz: 3(-) wall time: 16227.2 date: Sat Jul 8 14:51:30 2017
Fixed ion positions: 7 8 9
Total PSPW energy : -0.1053442902E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442902E+03
== Timing ==
cputime in seconds
prologue : 0.301125E+01
main loop : 0.254007E+03
epilogue : 0.106488E+01
total : 0.258083E+03
cputime/step: 0.508014E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 14:55:51 2017 <<<
atom: 7 xyz: 1(+) wall time: 16488.1 date: Sat Jul 8 14:55:51 2017
Fixed ion positions: 8 9
Total PSPW energy : -0.1053442899E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442899E+03
== Timing ==
cputime in seconds
prologue : 0.303114E+01
main loop : 0.254328E+03
epilogue : 0.106510E+01
total : 0.258424E+03
cputime/step: 0.508656E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:00:12 2017 <<<
atom: 7 xyz: 1(-) wall time: 16749.2 date: Sat Jul 8 15:00:12 2017
Fixed ion positions: 8 9
Total PSPW energy : -0.1053442889E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442889E+03
== Timing ==
cputime in seconds
prologue : 0.301019E+01
main loop : 0.254086E+03
epilogue : 0.106486E+01
total : 0.258161E+03
cputime/step: 0.508172E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:04:33 2017 <<<
atom: 7 xyz: 2(+) wall time: 17010.1 date: Sat Jul 8 15:04:33 2017
Fixed ion positions: 8 9
Total PSPW energy : -0.1053442915E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442915E+03
== Timing ==
cputime in seconds
prologue : 0.301263E+01
main loop : 0.244103E+03
epilogue : 0.107431E+01
total : 0.248190E+03
cputime/step: 0.508548E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:08:44 2017 <<<
atom: 7 xyz: 2(-) wall time: 17261.1 date: Sat Jul 8 15:08:44 2017
Fixed ion positions: 8 9
Total PSPW energy : -0.1053442905E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442905E+03
== Timing ==
cputime in seconds
prologue : 0.301177E+01
main loop : 0.254196E+03
epilogue : 0.106609E+01
total : 0.258274E+03
cputime/step: 0.508392E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:13:05 2017 <<<
atom: 7 xyz: 3(+) wall time: 17522.2 date: Sat Jul 8 15:13:05 2017
Fixed ion positions: 8 9
Total PSPW energy : -0.1053442886E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442886E+03
== Timing ==
cputime in seconds
prologue : 0.301168E+01
main loop : 0.254029E+03
epilogue : 0.107440E+01
total : 0.258115E+03
cputime/step: 0.508058E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:17:26 2017 <<<
atom: 7 xyz: 3(-) wall time: 17783.1 date: Sat Jul 8 15:17:26 2017
Fixed ion positions: 8 9
Total PSPW energy : -0.1053442891E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442891E+03
== Timing ==
cputime in seconds
prologue : 0.301263E+01
main loop : 0.254188E+03
epilogue : 0.107252E+01
total : 0.258273E+03
cputime/step: 0.508376E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:21:47 2017 <<<
atom: 8 xyz: 1(+) wall time: 18044.2 date: Sat Jul 8 15:21:47 2017
Fixed ion positions: 9
Total PSPW energy : -0.1053442896E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442896E+03
== Timing ==
cputime in seconds
prologue : 0.301132E+01
main loop : 0.254034E+03
epilogue : 0.109013E+01
total : 0.258135E+03
cputime/step: 0.508067E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:26:08 2017 <<<
atom: 8 xyz: 1(-) wall time: 18305.1 date: Sat Jul 8 15:26:08 2017
Fixed ion positions: 9
Total PSPW energy : -0.1053442894E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442894E+03
== Timing ==
cputime in seconds
prologue : 0.301184E+01
main loop : 0.254125E+03
epilogue : 0.108592E+01
total : 0.258223E+03
cputime/step: 0.508251E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:30:29 2017 <<<
atom: 8 xyz: 2(+) wall time: 18566.2 date: Sat Jul 8 15:30:29 2017
Fixed ion positions: 9
Total PSPW energy : -0.1053442906E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442906E+03
== Timing ==
cputime in seconds
prologue : 0.301013E+01
main loop : 0.254290E+03
epilogue : 0.108796E+01
total : 0.258388E+03
cputime/step: 0.508579E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:34:50 2017 <<<
atom: 8 xyz: 2(-) wall time: 18827.4 date: Sat Jul 8 15:34:50 2017
Fixed ion positions: 9
Total PSPW energy : -0.1053442884E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442884E+03
== Timing ==
cputime in seconds
prologue : 0.301073E+01
main loop : 0.254130E+03
epilogue : 0.108462E+01
total : 0.258226E+03
cputime/step: 0.508261E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:39:12 2017 <<<
atom: 8 xyz: 3(+) wall time: 19088.5 date: Sat Jul 8 15:39:12 2017
Fixed ion positions: 9
Total PSPW energy : -0.1053442897E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442897E+03
== Timing ==
cputime in seconds
prologue : 0.300923E+01
main loop : 0.254541E+03
epilogue : 0.106598E+01
total : 0.258616E+03
cputime/step: 0.509082E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:43:33 2017 <<<
atom: 8 xyz: 3(-) wall time: 19350.0 date: Sat Jul 8 15:43:33 2017
Fixed ion positions: 9
Total PSPW energy : -0.1053442914E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442914E+03
== Timing ==
cputime in seconds
prologue : 0.301399E+01
main loop : 0.254350E+03
epilogue : 0.108771E+01
total : 0.258452E+03
cputime/step: 0.508700E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:47:54 2017 <<<
atom: 9 xyz: 1(+) wall time: 19611.2 date: Sat Jul 8 15:47:54 2017
Total PSPW energy : -0.1053442888E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442888E+03
== Timing ==
cputime in seconds
prologue : 0.301458E+01
main loop : 0.153125E+03
epilogue : 0.107742E+01
total : 0.157217E+03
cputime/step: 0.510416E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:50:34 2017 <<<
atom: 9 xyz: 1(-) wall time: 19771.3 date: Sat Jul 8 15:50:34 2017
Total PSPW energy : -0.1053442892E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442892E+03
== Timing ==
cputime in seconds
prologue : 0.300498E+01
main loop : 0.153100E+03
epilogue : 0.107580E+01
total : 0.157181E+03
cputime/step: 0.510334E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:53:15 2017 <<<
atom: 9 xyz: 2(+) wall time: 19932.4 date: Sat Jul 8 15:53:15 2017
Total PSPW energy : -0.1053442805E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442805E+03
== Timing ==
cputime in seconds
prologue : 0.300213E+01
main loop : 0.163536E+03
epilogue : 0.107349E+01
total : 0.167612E+03
cputime/step: 0.511050E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:56:07 2017 <<<
atom: 9 xyz: 2(-) wall time: 20103.9 date: Sat Jul 8 15:56:07 2017
Total PSPW energy : -0.1053442803E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442803E+03
== Timing ==
cputime in seconds
prologue : 0.301062E+01
main loop : 0.163275E+03
epilogue : 0.106338E+01
total : 0.167349E+03
cputime/step: 0.510234E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 15:58:57 2017 <<<
atom: 9 xyz: 3(+) wall time: 20274.1 date: Sat Jul 8 15:58:57 2017
Total PSPW energy : -0.1053442867E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442867E+03
== Timing ==
cputime in seconds
prologue : 0.300123E+01
main loop : 0.153122E+03
epilogue : 0.106329E+01
total : 0.157186E+03
cputime/step: 0.510406E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 16:01:38 2017 <<<
atom: 9 xyz: 3(-) wall time: 20435.2 date: Sat Jul 8 16:01:38 2017
Total PSPW energy : -0.1053442883E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1053442883E+03
== Timing ==
cputime in seconds
prologue : 0.301250E+01
main loop : 0.163328E+03
epilogue : 0.108246E+01
total : 0.167423E+03
cputime/step: 0.510400E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Jul 8 16:04:29 2017 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1416 0.1841 0.1070 -0.1407 -0.1644 -0.0707 0.0186 0.0125
2 0.1841 0.7183 0.2458 -0.1588 -0.6191 -0.2100 -0.0090 -0.0928
3 0.1070 0.2458 0.1837 -0.0701 -0.2155 -0.1770 0.0057 0.0036
4 -0.1407 -0.1588 -0.0701 0.3372 0.0952 0.1461 -0.1032 0.0754
5 -0.1644 -0.6191 -0.2155 0.0952 0.9948 0.1666 0.0413 -0.2431
6 -0.0707 -0.2100 -0.1770 0.1461 0.1666 0.3663 -0.0455 0.0607
7 0.0186 -0.0090 0.0057 -0.1032 0.0413 -0.0455 0.2207 0.0320
8 0.0125 -0.0928 0.0036 0.0754 -0.2431 0.0607 0.0320 0.5511
9 0.0076 -0.0187 0.0181 -0.0421 0.0253 -0.0966 0.1848 0.0906
10 -0.0138 -0.0316 -0.0373 -0.0724 -0.0048 -0.0251 -0.0323 0.0264
11 -0.0294 -0.0002 -0.0320 -0.0106 -0.1099 -0.0159 0.0465 -0.0100
12 -0.0371 -0.0340 -0.0212 -0.0260 -0.0100 -0.0747 -0.0371 0.0256
13 0.0033 0.0049 0.0057 -0.0353 0.0208 -0.0294 0.0041 -0.0014
14 -0.0101 -0.0151 -0.0114 0.0399 0.0222 0.0430 -0.0082 0.0073
15 0.0045 0.0041 0.0032 -0.0281 0.0234 -0.0324 -0.0021 -0.0015
16 -0.0018 -0.0005 -0.0003 0.0043 0.0025 0.0069 -0.0013 0.0023
17 0.0011 0.0017 0.0017 -0.0058 -0.0033 -0.0065 0.0011 -0.0010
18 -0.0002 0.0014 -0.0010 -0.0002 -0.0002 -0.0013 0.0004 0.0000
19 -0.0020 -0.0020 -0.0022 0.0036 0.0017 0.0029 -0.0023 0.0027
20 0.0003 0.0007 0.0005 -0.0008 -0.0026 -0.0010 0.0008 0.0002
21 -0.0021 -0.0020 -0.0024 0.0028 0.0015 0.0037 -0.0024 0.0029
22 -0.0012 0.0011 -0.0001 -0.0011 -0.0001 0.0001 0.0009 0.0001
23 0.0015 0.0021 0.0015 -0.0066 -0.0035 -0.0066 0.0033 -0.0010
24 -0.0002 -0.0002 -0.0016 0.0061 0.0024 0.0042 -0.0023 0.0021
25 -0.0020 0.0092 -0.0017 0.0060 0.0151 0.0128 -0.1079 -0.1401
26 0.0012 0.0046 0.0015 -0.0198 -0.0502 -0.0246 -0.1053 -0.2370
27 -0.0029 0.0099 -0.0010 0.0100 0.0112 0.0067 -0.1106 -0.1646
9 10 11 12 13 14 15 16
1 0.0076 -0.0138 -0.0294 -0.0371 0.0033 -0.0101 0.0045 -0.0018
2 -0.0187 -0.0316 -0.0002 -0.0340 0.0049 -0.0151 0.0041 -0.0005
3 0.0181 -0.0373 -0.0320 -0.0212 0.0057 -0.0114 0.0032 -0.0003
4 -0.0421 -0.0724 -0.0106 -0.0260 -0.0353 0.0399 -0.0281 0.0043
5 0.0253 -0.0048 -0.1099 -0.0100 0.0208 0.0222 0.0234 0.0025
6 -0.0966 -0.0251 -0.0159 -0.0747 -0.0294 0.0430 -0.0324 0.0069
7 0.1848 -0.0323 0.0465 -0.0371 0.0041 -0.0082 -0.0021 -0.0013
8 0.0906 0.0264 -0.0100 0.0256 -0.0014 0.0073 -0.0015 0.0023
9 0.2356 -0.0387 0.0462 -0.0281 -0.0019 -0.0080 0.0035 -0.0024
10 -0.0387 0.2278 -0.0381 0.1456 -0.0745 0.0294 -0.0259 -0.0183
11 0.0462 -0.0381 0.3098 -0.0471 0.0206 -0.1313 0.0153 0.0183
12 -0.0281 0.1456 -0.0471 0.2365 -0.0266 0.0248 -0.0735 0.0044
13 -0.0019 -0.0745 0.0206 -0.0266 0.2626 -0.0189 0.0300 -0.0506
14 -0.0080 0.0294 -0.1313 0.0248 -0.0189 0.2606 -0.0168 0.0117
15 0.0035 -0.0259 0.0153 -0.0735 0.0300 -0.0168 0.2622 0.0155
16 -0.0024 -0.0183 0.0183 0.0044 -0.0506 0.0117 0.0155 0.0834
17 0.0030 0.0257 -0.0207 -0.0070 0.0136 -0.0469 -0.0149 -0.0356
18 0.0011 -0.0002 0.0005 0.0028 0.0217 -0.0188 -0.0632 -0.0427
19 -0.0021 -0.0245 -0.0018 -0.0274 -0.0551 -0.0163 -0.0218 0.0016
20 0.0010 0.0115 0.0011 0.0120 -0.0197 -0.0470 -0.0213 -0.0050
21 -0.0022 -0.0268 -0.0018 -0.0258 -0.0223 -0.0180 -0.0598 -0.0054
22 0.0004 0.0030 0.0017 -0.0014 -0.0616 -0.0215 0.0183 -0.0211
23 0.0012 -0.0062 -0.0243 0.0253 -0.0175 -0.0514 0.0145 0.0020
24 -0.0010 0.0031 0.0179 -0.0148 0.0124 0.0116 -0.0473 0.0248
25 -0.1139 -0.0073 -0.0008 -0.0076 -0.0015 0.0000 -0.0014 -0.0008
26 -0.1290 -0.0045 -0.0013 -0.0050 0.0007 -0.0026 0.0005 -0.0041
27 -0.1393 -0.0084 -0.0005 -0.0079 -0.0014 -0.0000 -0.0016 -0.0007
17 18 19 20 21 22 23 24
1 0.0011 -0.0002 -0.0020 0.0003 -0.0021 -0.0012 0.0015 -0.0002
2 0.0017 0.0014 -0.0020 0.0007 -0.0020 0.0011 0.0021 -0.0002
3 0.0017 -0.0010 -0.0022 0.0005 -0.0024 -0.0001 0.0015 -0.0016
4 -0.0058 -0.0002 0.0036 -0.0008 0.0028 -0.0011 -0.0066 0.0061
5 -0.0033 -0.0002 0.0017 -0.0026 0.0015 -0.0001 -0.0035 0.0024
6 -0.0065 -0.0013 0.0029 -0.0010 0.0037 0.0001 -0.0066 0.0042
7 0.0011 0.0004 -0.0023 0.0008 -0.0024 0.0009 0.0033 -0.0023
8 -0.0010 0.0000 0.0027 0.0002 0.0029 0.0001 -0.0010 0.0021
9 0.0030 0.0011 -0.0021 0.0010 -0.0022 0.0004 0.0012 -0.0010
10 0.0257 -0.0002 -0.0245 0.0115 -0.0268 0.0030 -0.0062 0.0031
11 -0.0207 0.0005 -0.0018 0.0011 -0.0018 0.0017 -0.0243 0.0179
12 -0.0070 0.0028 -0.0274 0.0120 -0.0258 -0.0014 0.0253 -0.0148
13 0.0136 0.0217 -0.0551 -0.0197 -0.0223 -0.0616 -0.0175 0.0124
14 -0.0469 -0.0188 -0.0163 -0.0470 -0.0180 -0.0215 -0.0514 0.0116
15 -0.0149 -0.0632 -0.0218 -0.0213 -0.0598 0.0183 0.0145 -0.0473
16 -0.0356 -0.0427 0.0016 -0.0050 -0.0054 -0.0211 0.0020 0.0248
17 0.0794 0.0445 0.0016 -0.0130 -0.0248 -0.0066 0.0025 0.0053
18 0.0445 0.0994 0.0042 -0.0242 -0.0296 0.0235 -0.0030 -0.0190
19 0.0016 0.0042 0.0967 0.0317 0.0550 -0.0256 -0.0251 -0.0077
20 -0.0130 -0.0242 0.0317 0.0653 0.0345 -0.0258 -0.0158 -0.0076
21 -0.0248 -0.0296 0.0550 0.0345 0.1073 0.0010 -0.0003 0.0003
22 -0.0066 0.0235 -0.0256 -0.0258 0.0010 0.0947 0.0495 -0.0347
23 0.0025 -0.0030 -0.0251 -0.0158 -0.0003 0.0495 0.0938 -0.0361
24 0.0053 -0.0190 -0.0077 -0.0076 0.0003 -0.0347 -0.0361 0.0734
25 -0.0006 -0.0004 0.0002 -0.0012 0.0004 -0.0011 -0.0008 -0.0002
26 0.0017 -0.0003 -0.0023 -0.0018 -0.0026 -0.0003 0.0018 -0.0039
27 -0.0004 -0.0012 0.0001 -0.0015 -0.0002 -0.0005 -0.0001 -0.0014
25 26 27
1 -0.0020 0.0012 -0.0029
2 0.0092 0.0046 0.0099
3 -0.0017 0.0015 -0.0010
4 0.0060 -0.0198 0.0100
5 0.0151 -0.0502 0.0112
6 0.0128 -0.0246 0.0067
7 -0.1079 -0.1053 -0.1106
8 -0.1401 -0.2370 -0.1646
9 -0.1139 -0.1290 -0.1393
10 -0.0073 -0.0045 -0.0084
11 -0.0008 -0.0013 -0.0005
12 -0.0076 -0.0050 -0.0079
13 -0.0015 0.0007 -0.0014
14 0.0000 -0.0026 -0.0000
15 -0.0014 0.0005 -0.0016
16 -0.0008 -0.0041 -0.0007
17 -0.0006 0.0017 -0.0004
18 -0.0004 -0.0003 -0.0012
19 0.0002 -0.0023 0.0001
20 -0.0012 -0.0018 -0.0015
21 0.0004 -0.0026 -0.0002
22 -0.0011 -0.0003 -0.0005
23 -0.0008 0.0018 -0.0001
24 -0.0002 -0.0039 -0.0014
25 0.1036 0.1266 0.1069
26 0.1266 0.2754 0.1548
27 0.1069 0.1548 0.1342
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.5446 [ -2.6157]
d_dipole_x/ = -0.1138 [ -0.5467]
d_dipole_x/ = -0.2587 [ -1.2424]
d_dipole_x/ = 1.2640 [ 6.0711]
d_dipole_x/ = -0.0683 [ -0.3279]
d_dipole_x/ = 0.9375 [ 4.5028]
d_dipole_x/ = -0.4483 [ -2.1534]
d_dipole_x/ = 0.2956 [ 1.4198]
d_dipole_x/ = -0.1292 [ -0.6207]
d_dipole_x/ = -1.1383 [ -5.4676]
d_dipole_x/ = 0.2949 [ 1.4165]
d_dipole_x/ = -0.7443 [ -3.5751]
d_dipole_x/ = 1.5047 [ 7.2274]
d_dipole_x/ = -0.1531 [ -0.7354]
d_dipole_x/ = -0.0258 [ -0.1240]
d_dipole_x/ = -0.3160 [ -1.5177]
d_dipole_x/ = 0.1713 [ 0.8230]
d_dipole_x/ = 0.2453 [ 1.1782]
d_dipole_x/ = -0.3352 [ -1.6100]
d_dipole_x/ = -0.1766 [ -0.8483]
d_dipole_x/ = -0.2060 [ -0.9894]
d_dipole_x/ = -0.3924 [ -1.8848]
d_dipole_x/ = -0.1933 [ -0.9284]
d_dipole_x/ = 0.1786 [ 0.8580]
d_dipole_x/ = 0.2807 [ 1.3483]
d_dipole_x/ = -0.0943 [ -0.4528]
d_dipole_x/ = -0.0439 [ -0.2109]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0318 [ -0.1528]
d_dipole_y/ = -0.8700 [ -4.1788]
d_dipole_y/ = -0.0840 [ -0.4033]
d_dipole_y/ = -0.4228 [ -2.0306]
d_dipole_y/ = 1.8470 [ 8.8717]
d_dipole_y/ = -0.2990 [ -1.4363]
d_dipole_y/ = 0.3166 [ 1.5207]
d_dipole_y/ = -1.1261 [ -5.4090]
d_dipole_y/ = 0.2490 [ 1.1959]
d_dipole_y/ = 0.3778 [ 1.8147]
d_dipole_y/ = -0.8680 [ -4.1690]
d_dipole_y/ = 0.3477 [ 1.6703]
d_dipole_y/ = 0.1087 [ 0.5221]
d_dipole_y/ = 1.3388 [ 6.4305]
d_dipole_y/ = 0.1000 [ 0.4801]
d_dipole_y/ = 0.1378 [ 0.6621]
d_dipole_y/ = -0.2605 [ -1.2512]
d_dipole_y/ = -0.2175 [ -1.0446]
d_dipole_y/ = -0.1881 [ -0.9037]
d_dipole_y/ = -0.2297 [ -1.1031]
d_dipole_y/ = -0.2043 [ -0.9813]
d_dipole_y/ = -0.2473 [ -1.1878]
d_dipole_y/ = -0.3165 [ -1.5201]
d_dipole_y/ = 0.1423 [ 0.6837]
d_dipole_y/ = -0.0146 [ -0.0702]
d_dipole_y/ = 0.4280 [ 2.0560]
d_dipole_y/ = -0.0074 [ -0.0354]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.2537 [ -1.2188]
d_dipole_z/ = -0.1685 [ -0.8094]
d_dipole_z/ = -0.5776 [ -2.7743]
d_dipole_z/ = 0.9143 [ 4.3915]
d_dipole_z/ = 0.0642 [ 0.3082]
d_dipole_z/ = 1.2819 [ 6.1574]
d_dipole_z/ = -0.1302 [ -0.6253]
d_dipole_z/ = 0.2309 [ 1.1092]
d_dipole_z/ = -0.4058 [ -1.9492]
d_dipole_z/ = -0.7440 [ -3.5736]
d_dipole_z/ = 0.2633 [ 1.2648]
d_dipole_z/ = -1.1286 [ -5.4209]
d_dipole_z/ = -0.0067 [ -0.0324]
d_dipole_z/ = -0.1687 [ -0.8104]
d_dipole_z/ = 1.4979 [ 7.1948]
d_dipole_z/ = 0.2079 [ 0.9987]
d_dipole_z/ = -0.1635 [ -0.7852]
d_dipole_z/ = -0.4064 [ -1.9523]
d_dipole_z/ = -0.2041 [ -0.9801]
d_dipole_z/ = -0.1898 [ -0.9116]
d_dipole_z/ = -0.3825 [ -1.8372]
d_dipole_z/ = 0.2101 [ 1.0091]
d_dipole_z/ = 0.1827 [ 0.8777]
d_dipole_z/ = -0.2737 [ -1.3148]
d_dipole_z/ = -0.0340 [ -0.1631]
d_dipole_z/ = -0.0863 [ -0.4143]
d_dipole_z/ = 0.2667 [ 1.2810]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.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
--------------------------------------------------------------------------
O 1 -2.9621772D+00 -6.2841251D-01 -3.1311933D+00 1.5994910D+01
C 2 -2.3428229D+00 1.3590392D+00 -2.3209687D+00 1.2000000D+01
O 3 -3.2520745D+00 3.5925760D+00 -3.0516336D+00 1.5994910D+01
O 4 -5.3696709D-01 1.8133883D+00 -4.3450380D-01 1.5994910D+01
C 5 7.1561912D-01 -1.9174158D-01 7.1555903D-01 1.2000000D+01
Cl 6 2.5512535D+00 -1.9501013D+00 -1.4884282D+00 3.4968850D+01
Cl 7 2.7584385D+00 1.2547772D+00 2.9551131D+00 3.4968850D+01
Cl 8 -1.4147907D+00 -2.2428191D+00 2.3225565D+00 3.4968850D+01
H 9 -2.4571567D+00 4.9084105D+00 -2.1108342D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 8.85335D+00
2 1.15130D+01 4.49058D+01
3 6.68935D+00 1.53666D+01 1.14830D+01
4 -1.01533D+01 -1.14641D+01 -5.06136D+00 2.80969D+01
5 -1.18686D+01 -4.46838D+01 -1.55579D+01 7.93568D+00 8.29011D+01
6 -5.10260D+00 -1.51549D+01 -1.27727D+01 1.21764D+01 1.38815D+01 3.05277D+01
7 1.16255D+00 -5.64064D-01 3.54793D-01 -7.44567D+00 2.97794D+00 -3.28153D+00 1.37953D+01
8 7.83379D-01 -5.80483D+00 2.23193D-01 5.44516D+00 -1.75457D+01 4.37940D+00 1.99793D+00 3.44554D+01
9 4.72991D-01 -1.17099D+00 1.12926D+00 -3.04212D+00 1.82443D+00 -6.97222D+00 1.15534D+01 5.66574D+00 1.47324D+01
10 -8.59772D-01 -1.97291D+00 -2.33142D+00 -5.22564D+00 -3.43238D-01 -1.80909D+00 -2.01684D+00 1.65130D+00 -2.42138D+00 1.42394D+01
11 -1.84074D+00 -1.55723D-02 -2.00128D+00 -7.61733D-01 -7.93576D+00 -1.14526D+00 2.90546D+00 -6.22633D-01 2.88689D+00 -2.38472D+00
12 -2.32106D+00 -2.12350D+00 -1.32502D+00 -1.87677D+00 -7.22665D-01 -5.39376D+00 -2.31842D+00 1.60010D+00 -1.75556D+00 9.10137D+00
13 2.37295D-01 3.51626D-01 4.10211D-01 -2.94205D+00 1.72963D+00 -2.45241D+00 2.96435D-01 -1.00442D-01 -1.34920D-01 -5.37678D+00
14 -7.32435D-01 -1.08964D+00 -8.24043D-01 3.32488D+00 1.85359D+00 3.58679D+00 -5.91000D-01 5.25702D-01 -5.79117D-01 2.12277D+00
15 3.25972D-01 2.97179D-01 2.30842D-01 -2.34563D+00 1.94621D+00 -2.69741D+00 -1.50636D-01 -1.10137D-01 2.52651D-01 -1.86671D+00
16 -7.81826D-02 -1.93349D-02 -1.46787D-02 2.08224D-01 1.20851D-01 3.34801D-01 -5.64734D-02 9.83789D-02 -1.03246D-01 -7.72992D-01
17 4.53875D-02 7.33550D-02 7.12931D-02 -2.84857D-01 -1.61608D-01 -3.15279D-01 4.44480D-02 -4.23862D-02 1.26627D-01 1.08815D+00
18 -6.54325D-03 5.80076D-02 -4.02645D-02 -8.29309D-03 -1.18172D-02 -6.57937D-02 1.77752D-02 1.36219D-03 4.48033D-02 -9.98424D-03
19 -8.40000D-02 -8.34801D-02 -9.31059D-02 1.74259D-01 8.14808D-02 1.42351D-01 -9.91050D-02 1.14959D-01 -8.75768D-02 -1.03545D+00
20 1.34643D-02 3.03650D-02 2.10192D-02 -4.02903D-02 -1.27994D-01 -5.04935D-02 3.28311D-02 6.36990D-03 4.08038D-02 4.85596D-01
21 -8.98358D-02 -8.45374D-02 -1.00472D-01 1.37602D-01 7.42769D-02 1.80494D-01 -1.01887D-01 1.24535D-01 -9.36355D-02 -1.13246D+00
22 -5.14037D-02 4.83373D-02 -4.20850D-03 -5.37058D-02 -7.07695D-03 2.51623D-03 3.90025D-02 3.29010D-03 1.66413D-02 1.26148D-01
23 6.51936D-02 8.69370D-02 6.29940D-02 -3.23206D-01 -1.72222D-01 -3.20356D-01 1.40882D-01 -4.38829D-02 4.99203D-02 -2.64152D-01
24 -7.66533D-03 -9.49406D-03 -6.90685D-02 2.95651D-01 1.15614D-01 2.04564D-01 -9.57816D-02 8.72701D-02 -4.40495D-02 1.29509D-01
25 -4.98959D-01 2.30094D+00 -4.12988D-01 1.73580D+00 4.32796D+00 3.68232D+00 -2.68809D+01 -3.48826D+01 -2.83595D+01 -1.82888D+00
26 2.93541D-01 1.14998D+00 3.65436D-01 -5.69516D+00 -1.44360D+01 -7.08229D+00 -2.62149D+01 -5.90339D+01 -3.21373D+01 -1.13232D+00
27 -7.14845D-01 2.45455D+00 -2.47657D-01 2.87122D+00 3.20842D+00 1.93562D+00 -2.75425D+01 -4.10049D+01 -3.46993D+01 -2.09421D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.93675D+01
12 -2.94414D+00 1.47833D+01
13 1.48825D+00 -1.92261D+00 2.18805D+01
14 -9.47637D+00 1.78855D+00 -1.57226D+00 2.17170D+01
15 1.10592D+00 -5.30376D+00 2.50049D+00 -1.40326D+00 2.18472D+01
16 7.75181D-01 1.86954D-01 -2.47224D+00 5.71120D-01 7.55277D-01 2.38473D+00
17 -8.73959D-01 -2.94177D-01 6.61658D-01 -2.29106D+00 -7.26449D-01 -1.01754D+00 2.27166D+00
18 1.92562D-02 1.17184D-01 1.05874D+00 -9.17032D-01 -3.08708D+00 -1.22161D+00 1.27275D+00 2.84180D+00
19 -7.63303D-02 -1.15647D+00 -2.69089D+00 -7.95415D-01 -1.06497D+00 4.55945D-02 4.69537D-02 1.20639D-01 2.76445D+00
20 4.77172D-02 5.07818D-01 -9.59342D-01 -2.29489D+00 -1.04178D+00 -1.42646D-01 -3.71044D-01 -6.90872D-01 9.05971D-01 1.86604D+00
21 -7.69209D-02 -1.09132D+00 -1.08891D+00 -8.79693D-01 -2.91813D+00 -1.53740D-01 -7.09820D-01 -8.45499D-01 1.57411D+00 9.86853D-01
22 7.21151D-02 -5.98067D-02 -3.00653D+00 -1.04725D+00 8.92832D-01 -6.03866D-01 -1.88927D-01 6.70726D-01 -7.33370D-01 -7.38659D-01
23 -1.02757D+00 1.06963D+00 -8.54569D-01 -2.50734D+00 7.06222D-01 5.68707D-02 7.07909D-02 -8.68569D-02 -7.17571D-01 -4.52393D-01
24 7.56046D-01 -6.27665D-01 6.05552D-01 5.66266D-01 -2.30828D+00 7.09989D-01 1.52444D-01 -5.44761D-01 -2.21602D-01 -2.18557D-01
25 -2.03614D-01 -1.89707D+00 -4.44881D-01 3.35168D-03 -3.90524D-01 -1.36584D-01 -1.00726D-01 -7.06597D-02 3.53058D-02 -1.99769D-01
26 -3.17413D-01 -1.23920D+00 1.89044D-01 -7.47644D-01 1.45213D-01 -6.88524D-01 2.79758D-01 -4.26168D-02 -3.87718D-01 -3.08651D-01
27 -1.24889D-01 -1.96458D+00 -4.10158D-01 -1.01230D-03 -4.69314D-01 -1.23244D-01 -6.62052D-02 -2.05891D-01 1.51324D-02 -2.47532D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 3.06917D+00
22 2.96591D-02 2.70886D+00
23 -8.73164D-03 1.41642D+00 2.68192D+00
24 7.26342D-03 -9.92836D-01 -1.03241D+00 2.09971D+00
25 7.56725D-02 -1.82432D-01 -1.41916D-01 -3.83134D-02 1.02766D+02
26 -4.32920D-01 -4.84473D-02 3.06620D-01 -6.55719D-01 1.25603D+02 2.73302D+02
27 -3.31900D-02 -8.22633D-02 -2.23893D-02 -2.36939D-01 1.06024D+02 1.53622D+02 1.33132D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -136.72 -118.99 -82.77 -39.20 52.27 95.93
1 -0.03269 0.01953 0.04014 0.00007 -0.09432 0.01048
2 0.05636 0.10231 0.01866 -0.05991 0.02398 -0.00027
3 -0.04436 0.02505 -0.04599 0.01330 0.08575 -0.01504
4 -0.04223 0.03316 0.04178 -0.02554 -0.07082 0.01367
5 0.06393 0.09447 0.01525 -0.04436 0.02261 -0.00033
6 -0.05332 0.03706 -0.03842 -0.00821 0.07174 -0.01749
7 -0.03767 0.05854 0.04570 -0.05872 -0.09905 0.02088
8 0.05928 0.10609 0.02027 -0.06367 0.02087 0.00135
9 -0.08990 0.03279 -0.03283 -0.02178 0.10640 -0.02360
10 -0.06311 0.02414 0.03798 -0.02321 -0.00604 0.01497
11 0.04818 0.05594 0.00194 0.01387 0.01307 -0.00087
12 -0.03210 0.05480 -0.03270 -0.01537 0.00897 -0.01800
13 -0.05691 0.01766 0.05086 0.01555 0.00845 0.00349
14 0.03944 0.03634 0.00094 0.05680 0.00250 0.00209
15 -0.04030 0.03710 -0.05063 0.00810 -0.02232 -0.00198
16 -0.04369 0.01380 0.04703 0.03449 -0.01676 -0.05927
17 0.03311 0.03696 0.01885 0.05742 0.00747 -0.07347
18 -0.03104 0.02992 -0.06948 0.02148 -0.04891 0.00533
19 -0.04340 0.02301 0.05551 0.00245 0.03619 0.06505
20 0.02302 0.03064 0.00091 0.10361 -0.01010 0.01294
21 -0.03150 0.04021 -0.05312 -0.00614 -0.03858 -0.06389
22 -0.04001 0.01637 0.06989 0.04562 0.02221 -0.00616
23 0.02461 0.02982 -0.01397 0.04124 0.00017 0.07002
24 -0.03075 0.03098 -0.04894 0.03031 -0.00805 0.07183
25 -0.05485 0.05386 0.06804 -0.06618 -0.12039 0.02580
26 0.08772 0.11266 0.01930 -0.05007 0.02167 0.00097
27 -0.12061 0.02721 -0.05152 -0.02797 0.12138 -0.02715
7 8 9 10 11 12
Frequency 146.51 168.29 207.86 248.01 270.15 285.97
1 -0.04602 -0.06071 -0.12489 -0.05780 0.04527 0.03327
2 0.02209 0.03845 -0.02486 0.02593 0.00091 0.00602
3 0.00527 -0.03745 0.13115 -0.07630 0.02232 0.03789
4 -0.00793 -0.02610 -0.02253 -0.04946 -0.01245 0.00454
5 0.01535 0.01743 -0.01112 0.01126 0.02257 0.03335
6 -0.00780 -0.01257 0.01904 -0.04848 0.01331 -0.00837
7 -0.01745 0.02130 0.10021 -0.06065 -0.05012 -0.07696
8 0.02476 0.04691 -0.00470 0.01656 -0.01085 -0.00931
9 0.03008 0.00856 -0.12200 -0.03201 -0.05434 -0.05371
10 0.06523 -0.02835 0.00848 -0.03167 -0.06242 0.04061
11 -0.00469 -0.04005 -0.00019 -0.01481 0.04373 0.05864
12 -0.07613 -0.00324 -0.01021 -0.03183 0.06312 -0.03892
13 0.02037 -0.01330 0.00248 -0.00860 -0.01899 0.02327
14 0.00007 -0.03231 0.00000 -0.00289 0.01881 0.03211
15 -0.02846 -0.00230 0.00279 -0.00990 0.02276 -0.01711
16 0.07513 0.00105 0.01070 0.06540 0.00405 -0.03722
17 -0.05804 -0.05421 0.00643 0.01894 -0.01126 -0.06479
18 0.05590 0.02658 0.00168 0.02788 0.08148 -0.00205
19 -0.01106 -0.04552 0.01118 0.02514 0.07458 -0.01965
20 0.02762 0.05935 -0.01354 -0.08482 -0.00590 -0.01404
21 -0.01440 -0.03142 0.00453 0.01904 -0.03723 0.07292
22 -0.04249 0.06026 0.00676 0.02411 -0.00834 0.08044
23 0.04727 -0.08492 -0.00204 0.01529 -0.05552 0.00878
24 -0.06397 0.03589 0.00178 0.06649 -0.04705 -0.01952
25 -0.01055 0.03087 0.10817 -0.07246 -0.09148 -0.11649
26 0.01485 0.02145 0.00667 0.02521 0.04589 0.06041
27 0.03559 0.03058 -0.14371 -0.03705 -0.09360 -0.11214
13 14 15 16 17 18
Frequency 341.48 395.39 405.14 542.88 599.16 637.42
1 -0.09084 -0.00782 -0.00483 0.00888 0.02237 -0.08166
2 0.00008 -0.00453 0.01656 -0.00696 -0.08366 0.04595
3 -0.08925 -0.02492 -0.00457 0.00362 0.02047 -0.07552
4 -0.03108 -0.03561 -0.00593 -0.00743 -0.05642 0.03230
5 -0.03980 -0.01607 0.01682 0.00077 -0.02193 -0.02974
6 -0.03893 0.02594 -0.00669 -0.00404 -0.06850 0.01872
7 0.03137 0.03031 -0.04451 0.05028 0.04524 0.01047
8 0.00194 -0.00101 -0.00520 0.01097 0.05690 -0.09265
9 0.02800 -0.00285 -0.04093 -0.04894 0.05958 -0.00156
10 -0.00507 -0.12868 0.01131 -0.00075 -0.03649 0.06309
11 -0.04213 -0.01582 -0.00082 0.00481 0.09166 0.10889
12 -0.02329 0.12213 -0.00001 -0.00608 -0.04158 0.06529
13 0.01138 0.00171 0.01492 -0.00355 -0.04064 0.05634
14 0.02000 -0.00186 -0.01848 0.00638 0.14549 0.10121
15 0.01983 0.00369 0.01317 -0.00323 -0.03772 0.05941
16 -0.06398 0.04009 0.03807 0.00244 0.01652 0.00456
17 0.01601 -0.05963 -0.03536 -0.00195 -0.02472 -0.01311
18 0.02234 -0.03688 -0.07080 -0.00247 -0.00979 -0.00937
19 0.06768 -0.01029 0.05364 0.00123 0.00879 -0.02424
20 0.02319 0.00354 0.05613 -0.00062 -0.01086 -0.01308
21 0.06377 0.02072 0.05941 0.00070 0.00874 -0.02608
22 0.01251 0.02255 -0.07142 0.00131 -0.00994 -0.00966
23 0.00198 0.06205 -0.04843 0.00008 -0.02856 -0.01536
24 -0.05387 -0.03269 0.03429 -0.00073 0.01583 0.00424
25 0.07220 0.04872 -0.08275 -0.66887 0.21635 -0.04540
26 -0.06803 -0.01991 0.04715 -0.06931 -0.09427 -0.05106
27 0.08427 0.00662 -0.07850 0.67415 0.12955 -0.01005
19 20 21 22 23 24
Frequency 744.27 758.67 808.35 861.93 977.82 1140.94
1 0.05361 0.02559 0.00967 -0.01885 -0.00868 -0.03708
2 0.00354 0.00131 -0.06218 -0.06145 -0.00747 -0.08276
3 -0.05299 -0.02522 0.00783 -0.02627 -0.01023 -0.04516
4 -0.16839 -0.07384 -0.04915 -0.05947 0.04081 0.10546
5 -0.01546 -0.00660 -0.00736 -0.01687 -0.01815 -0.10151
6 0.16378 0.06975 -0.06049 -0.05545 0.04199 0.09808
7 0.03404 0.01072 -0.04732 -0.01586 0.02029 -0.01485
8 0.00377 0.00208 0.10306 0.03562 0.00141 0.10268
9 -0.03364 -0.01146 -0.03357 -0.01304 0.02039 -0.00410
10 0.02369 0.04733 0.02954 0.08313 -0.10618 0.01061
11 0.00122 0.00396 -0.04517 0.10548 0.11722 0.00673
12 -0.02179 -0.04319 0.03304 0.08662 -0.10845 0.01131
13 0.08864 -0.17299 0.14679 -0.04211 0.08614 -0.03474
14 0.01321 -0.00320 0.02397 -0.15992 -0.12229 0.02789
15 -0.07772 0.17467 0.14938 -0.05367 0.08187 -0.03378
16 -0.00916 0.01628 -0.00770 -0.00083 -0.00046 0.00099
17 0.00485 -0.00725 0.00124 0.00818 0.00069 -0.00104
18 0.01031 -0.02250 -0.00744 0.00653 -0.00110 0.00051
19 -0.00468 0.00680 -0.01862 0.00222 0.00093 0.00117
20 -0.00100 -0.00034 -0.00930 0.01223 -0.00002 0.00019
21 0.00290 -0.00839 -0.01995 0.00321 0.00095 0.00120
22 -0.01100 0.02116 -0.00780 0.00607 -0.00102 0.00058
23 -0.00731 0.00867 0.00121 0.00851 0.00045 -0.00111
24 0.00810 -0.01455 -0.00767 0.00008 -0.00043 0.00092
25 0.04742 0.02479 0.04584 0.10409 0.01471 -0.24675
26 0.00572 0.00221 0.00187 -0.09782 0.00128 0.37859
27 -0.04772 -0.02333 0.04021 0.08805 0.01702 -0.20577
25 26 27
Frequency 1266.58 1864.04 3542.79
1 0.00448 -0.03903 -0.00015
2 -0.03865 -0.12470 0.00290
3 0.00096 -0.05084 0.00014
4 -0.08542 0.05078 -0.00136
5 0.06444 0.21514 -0.00372
6 -0.08254 0.07092 -0.00171
7 0.07333 -0.00470 -0.02470
8 -0.05161 -0.02150 -0.04450
9 0.06984 -0.00690 -0.02957
10 0.00598 -0.00019 -0.00133
11 0.00697 -0.01350 -0.00041
12 0.00605 -0.00110 -0.00137
13 0.01921 -0.00092 -0.00012
14 -0.01980 0.01121 -0.00037
15 0.01840 -0.00015 -0.00015
16 -0.00177 0.00036 -0.00022
17 0.00161 -0.00052 0.00004
18 0.00024 -0.00015 -0.00006
19 -0.00183 0.00031 -0.00009
20 0.00014 -0.00030 -0.00016
21 -0.00194 0.00030 -0.00010
22 0.00019 -0.00012 -0.00005
23 0.00172 -0.00056 0.00005
24 -0.00163 0.00032 -0.00022
25 -0.39188 0.08708 0.41649
26 0.50388 -0.10847 0.72058
27 -0.35013 0.07919 0.49409
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -136.717 || 0.017 -0.051 0.062
2 -118.989 || -0.023 0.015 -0.048
3 -82.772 || 0.011 -0.002 -0.002
4 -39.202 || -0.065 0.020 -0.061
5 52.271 || -0.013 0.008 0.016
6 95.931 || 0.004 -0.001 -0.006
7 146.509 || -0.007 -0.018 0.041
8 168.287 || 0.077 -0.057 0.065
9 207.858 || -0.134 -0.029 0.168
10 248.008 || 0.051 0.001 0.016
11 270.149 || 0.115 -0.109 0.138
12 285.967 || 0.191 -0.131 0.159
13 341.476 || 0.015 -0.280 -0.000
14 395.389 || -0.063 -0.065 0.129
15 405.141 || 0.162 -0.197 0.162
16 542.880 || -1.173 -0.097 1.028
17 599.162 || -0.358 0.467 -0.536
18 637.418 || 0.368 0.516 0.419
19 744.273 || 0.329 0.074 -0.279
20 758.672 || -1.632 -0.045 1.582
21 808.349 || 0.502 0.356 0.460
22 861.927 || -1.046 -1.400 -1.165
23 977.824 || 2.279 -1.785 2.245
24 1140.936 || 0.673 -0.510 0.665
25 1266.584 || -1.748 2.454 -1.565
26 1864.038 || 0.895 2.248 1.119
27 3542.788 || 0.135 1.557 0.281
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -136.717 || 0.000292 0.007 0.285 0.036
2 -118.989 || 0.000134 0.003 0.131 0.017
3 -82.772 || 0.000006 0.000 0.006 0.001
4 -39.202 || 0.000363 0.008 0.354 0.045
5 52.271 || 0.000022 0.000 0.021 0.003
6 95.931 || 0.000002 0.000 0.002 0.000
7 146.509 || 0.000088 0.002 0.086 0.011
8 168.287 || 0.000584 0.013 0.569 0.073
9 207.858 || 0.002047 0.047 1.995 0.254
10 248.008 || 0.000125 0.003 0.122 0.016
11 270.149 || 0.001916 0.044 1.868 0.238
12 285.967 || 0.003416 0.079 3.330 0.424
13 341.476 || 0.003405 0.079 3.319 0.423
14 395.389 || 0.001071 0.025 1.044 0.133
15 405.141 || 0.003964 0.091 3.865 0.492
16 542.880 || 0.105857 2.442 103.195 13.150
17 599.162 || 0.027480 0.634 26.789 3.414
18 637.418 || 0.025002 0.577 24.373 3.106
19 744.273 || 0.008292 0.191 8.084 1.030
20 758.672 || 0.224046 5.169 218.411 27.832
21 808.349 || 0.025583 0.590 24.940 3.178
22 861.927 || 0.191219 4.412 186.410 23.754
23 977.824 || 0.581648 13.419 567.019 72.256
24 1140.936 || 0.050030 1.154 48.772 6.215
25 1266.584 || 0.499553 11.525 486.989 62.058
26 1864.038 || 0.307990 7.106 300.244 38.260
27 3542.788 || 0.109316 2.522 106.566 13.580
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.9721D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 8.58889D+00
2 1.15963D+01 4.47851D+01
3 6.68289D+00 1.55257D+01 1.12418D+01
4 -1.01704D+01 -1.14735D+01 -5.18068D+00 2.81101D+01
5 -1.18985D+01 -4.45215D+01 -1.55437D+01 7.83907D+00 8.33141D+01
6 -5.22377D+00 -1.51158D+01 -1.27891D+01 1.21603D+01 1.38508D+01 3.05260D+01
7 1.19098D+00 -5.26540D-01 3.10845D-01 -7.45400D+00 3.00550D+00 -3.14582D+00 1.37711D+01
8 7.68182D-01 -5.56847D+00 1.29190D-01 5.38760D+00 -1.70277D+01 4.22980D+00 2.10474D+00 3.50691D+01
9 4.21418D-01 -1.20727D+00 1.23201D+00 -2.95878D+00 1.81353D+00 -6.91210D+00 1.17538D+01 5.51811D+00 1.48633D+01
10 -7.73333D-01 -2.00412D+00 -2.33866D+00 -5.17088D+00 -4.32134D-01 -1.68089D+00 -1.95904D+00 1.56756D+00 -2.27017D+00 1.43520D+01
11 -1.81957D+00 -1.53229D-01 -1.89883D+00 -8.71649D-01 -7.99301D+00 -1.07676D+00 2.81942D+00 -6.00737D-01 2.92092D+00 -2.49623D+00
12 -2.33073D+00 -2.03193D+00 -1.25991D+00 -1.76357D+00 -6.32894D-01 -5.39282D+00 -2.16240D+00 1.56764D+00 -1.71391D+00 9.27998D+00
13 2.11081D-01 3.32956D-01 4.46863D-01 -2.94432D+00 1.59168D+00 -2.35758D+00 2.91203D-01 -3.04318D-01 3.66823D-03 -5.27281D+00
14 -7.66797D-01 -1.17215D+00 -8.59085D-01 3.15496D+00 1.80966D+00 3.40715D+00 -7.52593D-01 5.23765D-01 -8.22233D-01 1.99702D+00
15 3.67367D-01 2.60785D-01 1.99939D-01 -2.24593D+00 1.79288D+00 -2.71688D+00 -3.48371D-02 -3.42151D-01 2.61411D-01 -1.69756D+00
16 -2.36726D-01 6.06682D-02 6.84214D-03 2.00632D-01 1.01284D-01 2.91516D-01 -6.49430D-02 4.80295D-02 -6.85135D-02 -6.97935D-01
17 -1.17742D-02 3.70017D-02 1.41573D-01 -2.58330D-01 -1.59493D-01 -4.43430D-01 1.02957D-01 -3.26952D-02 -6.06675D-03 1.09978D+00
18 -8.21359D-02 8.91269D-02 -7.94318D-02 -6.53987D-02 -1.00786D-01 -5.38742D-02 -3.63069D-02 -9.91383D-02 9.54717D-02 1.31332D-02
19 -7.11563D-03 -5.39697D-02 -1.79570D-01 1.61467D-01 8.03211D-02 1.51216D-01 -8.15214D-02 5.26335D-02 -9.64643D-02 -9.99415D-01
20 8.81012D-03 1.10899D-01 -1.58872D-03 -8.63867D-02 -1.33091D-01 -1.07127D-01 -2.28233D-03 2.74233D-02 -2.01731D-02 4.88229D-01
21 -1.78673D-01 -9.54691D-02 -1.95941D-02 1.45730D-01 5.48007D-02 1.68803D-01 -1.24494D-01 5.19947D-02 -7.30648D-02 -1.07707D+00
22 -8.50395D-02 1.00790D-01 -8.26210D-02 -2.16347D-02 -6.67770D-02 -7.99502D-02 9.88504D-02 -1.29445D-01 -8.75341D-03 2.15117D-01
23 1.36246D-01 5.72719D-02 5.34486D-03 -4.36309D-01 -2.02258D-01 -2.99694D-01 3.31299D-02 -9.50599D-05 4.14632D-02 -3.21505D-01
24 2.46517D-02 1.02759D-01 -2.22473D-01 2.57196D-01 9.58631D-02 1.98799D-01 -7.72974D-02 1.56976D-02 -2.47443D-02 1.56176D-01
25 4.22843D-01 1.69289D+00 -7.06185D-01 1.96893D+00 3.93122D+00 4.07679D+00 -2.68050D+01 -3.50610D+01 -2.82396D+01 -1.52212D+00
26 9.09356D-01 8.41934D-01 9.42398D-01 -5.61827D+00 -1.37730D+01 -6.88504D+00 -2.60814D+01 -5.81510D+01 -3.23202D+01 -1.17642D+00
27 -8.68295D-01 1.74439D+00 6.60275D-01 3.25288D+00 2.94520D+00 2.16284D+00 -2.70710D+01 -4.19725D+01 -3.43300D+01 -1.60408D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.91470D+01
12 -2.71087D+00 1.48016D+01
13 1.42670D+00 -1.74817D+00 2.20355D+01
14 -9.57125D+00 1.84229D+00 -1.59708D+00 2.18878D+01
15 1.21866D+00 -5.23873D+00 2.66128D+00 -1.44987D+00 2.20130D+01
16 8.18536D-01 2.18797D-01 -2.40078D+00 6.06070D-01 7.80518D-01 2.33800D+00
17 -9.23119D-01 -2.58604D-01 6.88715D-01 -2.26252D+00 -7.35809D-01 -1.00590D+00 2.20894D+00
18 9.64507D-02 1.86085D-01 1.06328D+00 -9.22311D-01 -2.96819D+00 -1.29133D+00 1.29297D+00 2.88388D+00
19 -7.70067D-02 -1.10629D+00 -2.62442D+00 -7.38847D-01 -1.02782D+00 1.32155D-01 1.08475D-01 1.28960D-01 2.74265D+00
20 3.35967D-02 6.31051D-01 -8.87336D-01 -2.12969D+00 -9.90297D-01 -1.14123D-01 -3.38788D-01 -6.85657D-01 1.01925D+00 1.92283D+00
21 7.81179D-02 -1.08340D+00 -1.03519D+00 -8.33491D-01 -2.83864D+00 -1.90462D-01 -6.62129D-01 -7.98021D-01 1.59792D+00 1.09359D+00
22 6.83053D-02 -4.01950D-02 -2.88869D+00 -1.02665D+00 8.86467D-01 -5.57527D-01 -1.89115D-01 6.21687D-01 -6.89230D-01 -7.08560D-01
23 -1.16029D+00 1.18693D+00 -8.39905D-01 -2.48935D+00 7.07630D-01 1.08615D-01 9.43191D-02 -1.10838D-01 -6.55603D-01 -4.33801D-01
24 8.46362D-01 -5.52455D-01 6.25387D-01 6.01688D-01 -2.21864D+00 7.08671D-01 1.94268D-01 -4.88949D-01 -2.65689D-01 -2.02740D-01
25 -7.24253D-01 -1.48766D+00 -2.55249D-01 -4.48878D-01 2.39845D-01 3.07917D-01 1.70530D-01 1.61059D-01 -4.06996D-02 2.31072D-01
26 -5.92408D-01 -7.09336D-01 3.38224D-01 -5.22672D-01 2.84920D-01 -1.77120D-01 4.46238D-01 2.61517D-01 -1.96575D-01 3.47662D-01
27 2.24415D-01 -1.89427D+00 2.72302D-01 -5.96886D-01 -2.77914D-01 2.28860D-01 -3.00742D-01 2.16291D-01 -7.52994D-02 1.50855D-01
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 3.05169D+00
22 4.19086D-02 2.75563D+00
23 4.26540D-02 1.46107D+00 2.59848D+00
24 1.12983D-01 -1.07209D+00 -1.02886D+00 2.06563D+00
25 3.03840D-02 2.42508D-01 -3.74559D-01 2.47845D-01 1.02250D+02
26 -2.43766D-01 2.96412D-01 3.75848D-01 -1.40296D-01 1.23642D+02 2.73107D+02
27 -4.28360D-02 1.47398D-01 1.39486D-01 2.02552D-01 1.03758D+02 1.51325D+02 1.32961D+02
center of mass
--------------
x = 0.03492010 y = -0.04144254 z = 0.02962095
moments of inertia (a.u.)
------------------
1631.263489269502 166.408205719081 -424.616234782060
166.408205719081 1911.068468979059 157.197569582789
-424.616234782060 157.197569582789 1631.556835767770
Rotational Constants
--------------------
A= 0.052855 cm-1 ( 0.076045 K)
B= 0.030429 cm-1 ( 0.043779 K)
C= 0.029273 cm-1 ( 0.042116 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 23.213 kcal/mol ( 0.036992 au)
Thermal correction to Energy = 28.170 kcal/mol ( 0.044892 au)
Thermal correction to Enthalpy = 28.762 kcal/mol ( 0.045835 au)
Total Entropy = 88.994 cal/mol-K
- Translational = 41.417 cal/mol-K (mol. weight = 177.8991)
- Rotational = 29.904 cal/mol-K (symmetry # = 1)
- Vibrational = 17.673 cal/mol-K
Cv (constant volume heat capacity) = 27.834 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 21.876 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 -0.02350 -0.01236 -0.07694 0.05739 -0.03079 0.02441
2 0.00456 -0.01629 0.01898 -0.00739 0.05195 0.10703
3 -0.01315 0.05183 -0.01368 -0.06864 0.04933 -0.02695
4 -0.03264 -0.00064 -0.05899 0.01593 -0.04289 0.05276
5 0.00896 -0.00218 0.01710 -0.00058 0.04552 0.09278
6 -0.01695 0.00827 -0.02281 -0.05366 0.07435 -0.01368
7 -0.02534 -0.00256 -0.05900 -0.01507 -0.07003 0.09311
8 0.00491 -0.01415 0.02020 -0.01268 0.04801 0.11137
9 -0.03841 -0.02592 -0.01333 -0.05209 0.11572 -0.00706
10 -0.05293 0.01769 -0.03396 -0.00971 -0.03162 0.05046
11 0.01929 0.02988 0.01128 0.02147 0.03400 0.05365
12 -0.00001 -0.01700 -0.04537 -0.03442 0.06635 -0.00205
13 -0.06477 0.02397 -0.02788 0.01342 -0.00318 0.01169
14 0.02562 0.04910 0.00712 0.03749 0.02840 0.02732
15 0.02392 0.00968 -0.05925 -0.03169 0.02561 -0.00574
16 -0.04077 -0.00009 -0.06205 0.06423 -0.00474 -0.00571
17 0.01448 0.00317 -0.00194 0.07875 0.07916 0.00843
18 0.05280 0.02629 -0.08049 -0.02229 -0.01619 -0.00518
19 -0.08908 0.04768 0.00548 -0.03244 0.00162 0.02381
20 0.03785 0.08737 0.00061 0.06194 0.01376 -0.01748
21 0.03819 -0.03667 -0.08547 -0.00566 0.03069 0.01214
22 -0.08149 0.03434 -0.01636 0.03298 0.02946 -0.03019
23 0.03356 0.08429 0.01690 -0.00605 -0.01610 0.05405
24 0.01189 0.06835 -0.03149 -0.06132 0.01209 -0.02714
25 -0.03572 0.00892 -0.04214 -0.04636 -0.07470 0.10979
26 0.01004 0.00207 0.01772 -0.00348 0.04126 0.09359
27 -0.03681 -0.05830 -0.02411 -0.03851 0.12911 0.00372
7 8 9 10 11 12
P.Frequency 147.78 171.69 181.40 251.56 274.26 294.77
1 -0.09937 -0.02770 -0.11252 -0.08473 0.00245 0.01894
2 0.00449 0.06898 0.00313 0.01985 0.01186 0.02809
3 0.07274 -0.08766 0.09763 -0.08392 -0.00487 0.01843
4 -0.03703 -0.01071 -0.01668 -0.04956 -0.02439 -0.02094
5 0.00189 0.03773 0.00861 -0.00383 0.01691 0.05525
6 0.03080 -0.02531 0.01087 -0.05469 0.00312 -0.01932
7 -0.03727 0.01371 0.11264 -0.02418 -0.00710 -0.10657
8 0.00855 0.07276 0.02345 0.01815 0.00898 0.00650
9 0.05183 0.04319 -0.11073 -0.02554 -0.05065 -0.08335
10 0.05800 -0.01287 -0.01275 -0.02489 -0.08047 -0.00183
11 -0.00786 -0.03193 0.00033 -0.03237 0.01846 0.07675
12 -0.05996 -0.01001 0.00858 -0.04438 0.06421 -0.02408
13 0.02307 -0.00743 -0.00617 -0.00908 -0.03217 0.00226
14 -0.00413 -0.02379 -0.00315 -0.00659 0.00832 0.04068
15 -0.02379 -0.00424 0.00344 -0.01343 0.02379 -0.01483
16 0.07875 0.00536 -0.00157 0.06273 0.02349 -0.02604
17 -0.03403 -0.06172 0.02637 0.03827 0.02352 -0.04667
18 0.03941 0.03570 -0.01567 0.00517 0.07787 0.03361
19 -0.01072 -0.03303 -0.02473 0.00954 0.07692 0.00604
20 0.01075 0.06256 0.00770 -0.07172 -0.00905 -0.03505
21 -0.00117 -0.03262 0.01322 0.01545 -0.06315 0.04586
22 -0.02752 0.04572 0.03611 0.00962 -0.04071 0.07176
23 0.02150 -0.05682 -0.04892 0.03455 -0.04181 -0.00461
24 -0.07063 0.02935 0.00329 0.07317 -0.02683 -0.02271
25 0.00882 0.01574 0.13227 -0.01991 -0.04739 -0.15393
26 0.00624 0.03334 0.02283 -0.00353 0.02463 0.08636
27 0.01492 0.09109 -0.12799 -0.00176 -0.03782 -0.15063
13 14 15 16 17 18
P.Frequency 338.86 392.73 407.14 582.44 594.85 641.76
1 -0.07851 -0.00436 -0.00533 -0.00816 0.02975 0.07818
2 -0.02018 -0.00366 0.02694 -0.00578 -0.08971 -0.03489
3 -0.07938 -0.01767 -0.00319 -0.01988 0.02875 0.07117
4 -0.02797 -0.03470 -0.00813 0.01266 -0.06307 -0.02526
5 -0.05397 -0.01187 0.02790 -0.00936 -0.02177 0.03691
6 -0.03653 0.02661 -0.00632 -0.02627 -0.06545 -0.02385
7 0.02946 0.02987 -0.04906 -0.03137 0.04979 -0.02126
8 -0.01628 0.00162 0.00221 -0.01509 0.06120 0.09370
9 0.02364 -0.00838 -0.04979 0.05861 0.04337 0.00213
10 -0.00538 -0.12612 0.00788 -0.01330 -0.03859 -0.06278
11 -0.04476 -0.01134 0.00939 0.03940 0.08047 -0.10589
12 -0.01993 0.11971 0.00331 0.01368 -0.04845 -0.06235
13 0.01624 0.00171 0.01357 0.00399 -0.04402 -0.05346
14 0.02158 0.00029 -0.01543 0.04201 0.13636 -0.10594
15 0.02216 0.00131 0.01231 -0.00712 -0.03942 -0.05990
16 -0.05984 0.04125 0.03845 0.00517 0.01667 -0.00573
17 0.01263 -0.06007 -0.03517 -0.00356 -0.02435 0.01464
18 0.02136 -0.03736 -0.06969 -0.00124 -0.00916 0.00842
19 0.07015 -0.01151 0.05298 -0.00151 0.00931 0.02252
20 0.03221 0.00394 0.05596 -0.00249 -0.00888 0.01307
21 0.06965 0.01694 0.05915 -0.00066 0.01033 0.02373
22 0.01659 0.02666 -0.06912 -0.00487 -0.00919 0.00840
23 0.00571 0.06673 -0.04432 -0.01450 -0.02675 0.01573
24 -0.05364 -0.03243 0.03350 0.00691 0.01554 -0.00535
25 0.07034 0.03283 -0.10050 0.68212 0.04293 0.15626
26 -0.07949 -0.01754 0.05600 0.03055 -0.10787 0.06209
27 0.07524 0.01503 -0.07945 -0.60788 0.29309 -0.10667
19 20 21 22 23 24
P.Frequency 745.44 759.68 809.24 863.37 978.70 1146.10
1 0.05070 0.03075 0.01046 -0.01845 -0.00989 -0.03645
2 0.00394 0.00189 -0.06070 -0.06308 -0.01191 -0.07849
3 -0.04978 -0.02989 0.00622 -0.02609 -0.01123 -0.04433
4 -0.16116 -0.08553 -0.04937 -0.05866 0.04068 0.10845
5 -0.01432 -0.00778 -0.00716 -0.01846 -0.02107 -0.10123
6 0.15755 0.08225 -0.05876 -0.05468 0.04215 0.10069
7 0.03217 0.01342 -0.04713 -0.01346 0.02179 -0.01924
8 0.00335 0.00118 0.10229 0.03480 0.00244 0.10795
9 -0.03116 -0.01268 -0.03400 -0.01044 0.02253 -0.00913
10 0.01827 0.04827 0.03172 0.08686 -0.10426 0.01006
11 0.00079 0.00334 -0.04359 0.10367 0.11804 0.00362
12 -0.01837 -0.04612 0.03356 0.08939 -0.10585 0.01178
13 0.10154 -0.16619 0.14728 -0.04454 0.08479 -0.03723
14 0.01083 -0.00201 0.02472 -0.15740 -0.12534 0.03270
15 -0.09402 0.16567 0.15056 -0.05345 0.08177 -0.03641
16 -0.01083 0.01526 -0.00729 -0.00051 -0.00049 0.00102
17 0.00529 -0.00708 0.00165 0.00813 0.00046 -0.00111
18 0.01232 -0.02107 -0.00721 0.00693 -0.00082 0.00029
19 -0.00446 0.00686 -0.01857 0.00176 0.00076 0.00155
20 -0.00057 -0.00052 -0.00841 0.01193 -0.00035 0.00023
21 0.00367 -0.00793 -0.01997 0.00307 0.00121 0.00154
22 -0.01258 0.01979 -0.00756 0.00639 -0.00094 0.00026
23 -0.00744 0.00777 0.00163 0.00844 0.00014 -0.00106
24 0.00969 -0.01332 -0.00747 0.00023 -0.00038 0.00095
25 0.07193 0.07607 0.07239 0.09153 -0.00500 -0.22186
26 0.00802 0.00869 0.00077 -0.09154 0.01129 0.35846
27 -0.07168 -0.07599 0.01695 0.09336 0.02425 -0.20044
25 26 27
P.Frequency 1271.96 1864.18 3527.32
1 0.00357 -0.03913 0.00025
2 -0.03994 -0.12459 0.00242
3 0.00034 -0.05095 0.00053
4 -0.08165 0.05077 -0.00117
5 0.06316 0.21520 -0.00366
6 -0.07860 0.07090 -0.00146
7 0.07182 -0.00455 -0.02473
8 -0.04247 -0.02142 -0.04491
9 0.06870 -0.00668 -0.02977
10 0.00549 -0.00009 -0.00117
11 0.00508 -0.01342 -0.00055
12 0.00747 -0.00110 -0.00107
13 0.01635 -0.00092 0.00022
14 -0.01445 0.01083 -0.00055
15 0.01546 -0.00019 0.00015
16 -0.00174 0.00032 0.00004
17 0.00168 -0.00054 0.00009
18 0.00003 -0.00020 0.00014
19 -0.00122 0.00026 -0.00007
20 0.00012 -0.00036 0.00015
21 -0.00143 0.00025 -0.00006
22 0.00006 -0.00016 0.00015
23 0.00175 -0.00059 0.00007
24 -0.00151 0.00025 0.00004
25 -0.40573 0.08679 0.41415
26 0.52403 -0.10905 0.72233
27 -0.36176 0.07965 0.49277
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.007 0.006 0.007
2 0.000 || 0.013 0.021 -0.107
3 0.000 || -0.071 0.018 -0.014
4 0.000 || -0.094 0.000 0.052
5 0.000 || -0.034 -0.020 0.026
6 0.000 || 0.036 -0.034 0.017
7 147.783 || 0.085 0.002 -0.055
8 171.688 || 0.019 -0.090 0.144
9 181.399 || 0.173 -0.001 -0.146
10 251.558 || 0.013 -0.070 0.043
11 274.264 || -0.045 0.016 -0.032
12 294.775 || 0.187 -0.122 0.179
13 338.856 || -0.017 -0.260 -0.030
14 392.729 || -0.100 -0.065 0.148
15 407.137 || 0.183 -0.183 0.147
16 582.437 || 1.155 0.253 -1.127
17 594.855 || -0.671 0.402 -0.275
18 641.759 || -0.124 -0.539 -0.583
19 745.440 || 0.509 0.061 -0.458
20 759.683 || -1.522 -0.025 1.472
21 809.237 || 0.537 0.352 0.437
22 863.371 || -1.118 -1.350 -1.189
23 978.695 || 2.225 -1.786 2.237
24 1146.098 || 0.734 -0.579 0.689
25 1271.964 || -1.742 2.465 -1.563
26 1864.178 || 0.894 2.245 1.120
27 3527.318 || 0.132 1.564 0.280
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000006 0.000 0.006 0.001
2 0.000 || 0.000523 0.012 0.510 0.065
3 0.000 || 0.000243 0.006 0.237 0.030
4 0.000 || 0.000505 0.012 0.492 0.063
5 0.000 || 0.000095 0.002 0.093 0.012
6 0.000 || 0.000119 0.003 0.116 0.015
7 147.783 || 0.000445 0.010 0.434 0.055
8 171.688 || 0.001267 0.029 1.235 0.157
9 181.399 || 0.002230 0.051 2.174 0.277
10 251.558 || 0.000304 0.007 0.297 0.038
11 274.264 || 0.000141 0.003 0.138 0.018
12 294.775 || 0.003540 0.082 3.451 0.440
13 338.856 || 0.002975 0.069 2.901 0.370
14 392.729 || 0.001564 0.036 1.525 0.194
15 407.137 || 0.003828 0.088 3.732 0.476
16 582.437 || 0.115586 2.667 112.679 14.359
17 594.855 || 0.029797 0.687 29.047 3.702
18 641.759 || 0.027974 0.645 27.271 3.475
19 745.440 || 0.020457 0.472 19.943 2.541
20 759.683 || 0.194397 4.485 189.508 24.149
21 809.237 || 0.026148 0.603 25.490 3.248
22 863.371 || 0.194482 4.487 189.590 24.160
23 978.695 || 0.569932 13.149 555.598 70.801
24 1146.098 || 0.058444 1.348 56.974 7.260
25 1271.964 || 0.500825 11.554 488.229 62.216
26 1864.178 || 0.307394 7.092 299.663 38.186
27 3527.318 || 0.110230 2.543 107.457 13.693
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 13373.6s wall: 13645.4s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 16:04:32 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
O : 3 C : 2 Cl : 3 H : 1
number of electrons: spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
number of orbitals : spin up= 24 ( 24 per task) down= 24 ( 24 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Jul 8 16:04:35 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1053442941E+03 -0.12911E-07 0.49277E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 8 16:04:58 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 24.00000 down= 24.00000 (real space)
total energy : -0.1053442941E+03 ( -0.11705E+02/ion)
total orbital energy: -0.2461162473E+02 ( -0.10255E+01/electron)
hartree energy : 0.1637568105E+03 ( 0.68232E+01/electron)
exc-corr energy : -0.2357570506E+02 ( -0.98232E+00/electron)
ion-ion energy : 0.7655995049E+02 ( 0.85067E+01/ion)
kinetic (planewave) : 0.5825702943E+02 ( 0.24274E+01/electron)
V_local (planewave) : -0.3881810130E+03 ( -0.16174E+02/electron)
V_nl (planewave) : 0.7838633580E+01 ( 0.32661E+00/electron)
V_Coul (planewave) : 0.3275136209E+03 ( 0.13646E+02/electron)
V_xc. (planewave) : -0.3003989571E+02 ( -0.12517E+01/electron)
Virial Coefficient : -0.1422466181E+01
orbital energies:
-0.2575299E+00 ( -7.008eV)
-0.2608918E+00 ( -7.099eV)
-0.2693130E+00 ( -7.328eV)
-0.2728561E+00 ( -7.425eV)
-0.2972201E+00 ( -8.088eV)
-0.3020423E+00 ( -8.219eV)
-0.3031306E+00 ( -8.249eV)
-0.3116406E+00 ( -8.480eV)
-0.3241617E+00 ( -8.821eV)
-0.3746451E+00 ( -10.195eV)
-0.3780114E+00 ( -10.286eV)
-0.4207336E+00 ( -11.449eV)
-0.4243085E+00 ( -11.546eV)
-0.4671738E+00 ( -12.713eV)
-0.4706593E+00 ( -12.807eV)
-0.5167007E+00 ( -14.060eV)
-0.5820015E+00 ( -15.837eV)
-0.6470548E+00 ( -17.607eV)
-0.7662586E+00 ( -20.851eV)
-0.7686024E+00 ( -20.915eV)
-0.8441794E+00 ( -22.971eV)
-0.9681076E+00 ( -26.344eV)
-0.1001706E+01 ( -27.258eV)
-0.1076884E+01 ( -29.304eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-C2Cl3H1O3-74875.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.emovecs
orbital 1 current e=-0.713E-01 (error=0.957E-07) iterations 120( 65 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.440E-01 (error=0.130E-04) iterations 121( 89 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.442E-01 (error=0.932E-07) iterations 107( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.367E-01 (error=0.523E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.371E-01 (error=0.998E-07) iterations 60( 3 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.182E-01 (error=0.958E-07) iterations 113( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.187E-03 (error=0.239E-05) iterations 121( 107 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.164E-03 (error=0.975E-07) iterations 48( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.136E-01 (error=0.147E-05) iterations 121( 107 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.136E-01 (error=0.915E-07) iterations 42( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.336E-01 (error=0.115E-05) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.336E-01 (error=0.175E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.336E-01 (error=0.843E-07) iterations 3( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.352E-01 (error=0.373E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.343E-01 (error=0.343E-06) iterations 121( 17 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.343E-01 (error=0.970E-07) iterations 45( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3425964E-01 ( 0.932eV)
0.3359614E-01 ( 0.914eV)
0.1358548E-01 ( 0.370eV)
0.1637228E-03 ( 0.004eV)
-0.1819611E-01 ( -0.495eV)
-0.3705163E-01 ( -1.008eV)
-0.4417387E-01 ( -1.202eV)
-0.7125567E-01 ( -1.939eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.emovecs
Total PSPW energy : -0.1053442941E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.4682, 0.3487, -0.4598 )
spin down ( -0.4682, 0.3487, -0.4598 )
total ( -0.4682, 0.3487, -0.4598 )
ionic ( -0.4627, 0.3682, -0.4523 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2645, 0.9396, 0.3575 ) au
|mu| = 1.0395 au, 2.6421 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
== Timing ==
cputime in seconds
prologue : 0.302569E+01
main loop : 0.710391E+03
epilogue : 0.123946E+01
total : 0.714656E+03
cputime/step: 0.142078E+03 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.714659E+03 0.142932E+03 100.0 %
i/o time : 0.314004E+01 0.628007E+00 0.4 %
FFTs : 0.234237E+03 0.468475E+02 32.8 %
dot products : 0.650211E+02 0.130042E+02 9.1 %
geodesic : 0.130805E+01 0.261610E+00 0.2 %
fmf_dgemm : 0.129728E+01 0.259456E+00 0.2 %
m_diagonalize : 0.692129E-03 0.138426E-03 0.0 %
exchange correlation : 0.475822E+01 0.951644E+00 0.7 %
local pseudopotentials : 0.810800E-01 0.162160E-01 0.0 %
non-local pseudopotentials : 0.341591E+03 0.683183E+02 47.8 %
hartree potentials : 0.341046E-01 0.682092E-02 0.0 %
ion-ion interaction : 0.481710E-01 0.963421E-02 0.0 %
structure factors : 0.477008E+02 0.954015E+01 6.7 %
phase factors : 0.700951E-04 0.140190E-04 0.0 %
masking and packing : 0.396562E+02 0.793125E+01 5.5 %
queue fft : 0.111548E+02 0.223096E+01 1.6 %
queue fft (serial) : 0.377301E+01 0.754602E+00 0.5 %
queue fft (message passing): 0.694773E+01 0.138955E+01 1.0 %
non-local psp FFM : 0.156795E+03 0.313591E+02 21.9 %
non-local psp FMF : 0.644848E+02 0.128970E+02 9.0 %
non-local psp FFM A : 0.908874E+02 0.181775E+02 12.7 %
non-local psp FFM B : 0.423096E+02 0.846192E+01 5.9 %
>>> JOB COMPLETED AT Sat Jul 8 16:16:26 2017 <<<
Task times cpu: 708.5s wall: 714.7s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 16:16:26 2017 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.movecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 24 spin down= 24 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 6.8721961975097656
>>> JOB COMPLETED AT Sat Jul 8 16:16:33 2017 <<<
Task times cpu: 6.7s wall: 6.9s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Jul 8 16:16:33 2017 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C2Cl3H1O3-74875.emovecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 3.4847979545593262
>>> JOB COMPLETED AT Sat Jul 8 16:16:37 2017 <<<
Task times cpu: 3.4s wall: 3.5s
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: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 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 280 19
current total bytes 0 0
maximum total bytes 557036272 85255928
maximum total K-bytes 557037 85256
maximum total M-bytes 558 86
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, V. Konjkov, 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: 21013.1s wall: 21333.4s
# MYMACHINENAME: Eric Bylaska - we13550.emsl.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.