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=45085
bylaska@archive.emsl.pnl.gov:chemdb2/0/15/nwchemarrows.out-593848-2018-1-3-13:37:1
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 80546 ########################
#
# NWChemJobId: 5a4d31bd49db98b88f3f2d77
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jan 3 11:40:25 2018
# - adding tag osmiles:C[C-](C)C:osmiles to input deck.
#
# - pubchem_synonyms = ['Trimethylmethanide', 'AC1NPK9B']
#
# - queue_number = 80546
# - mformula = C4H9
# - name = C[C-](C)C
# - smiles = C[C-](C)C
# - csmiles = C[C-](C)C
# - InChI = InChI=1S/C4H9/c1-4(2)3/h1-3H3/q-1
# - InChIKey = IGWYRSNASJCHQT-UHFFFAOYSA-N
# - pubchem_cid = 5180441
# - pubchem_smiles = C[C-](C)C
# - pubchem_iupac = 2-methylpropane
# - pubchem_synonym0 = Trimethylmethanide
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
# H H
#
#
# | \ /
# | \ /
# | \ /
# | \ /
# | | |
# | \ /
# | \ /
# | \ /
# H ______________|_ __
# / \_ _/ \_
# / \__ __/ \_
# / \__ __/ \__
# | \_ _/ \_
# / \__ __/ \__
# / \_ _/
# / \_/ H
# / |
# |
# |
# |
# H |
# |
# |
# |
# |
# |
# |
# |
# |
# _______________ H
# _/ \
# _/ \
# __/ \
# _/ |
# __/ \
# \
# H \
# \
#
#
#
# H
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C4H9 charge=-1 mult=1 machinejob:Shirky "
#vtag= osmiles:C[C-](C)C:osmiles
echo
start pspw-pbe-C4H9-80546
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
C 0.94680 0.09029 -0.05822
C 2.40615 0.38965 -0.16411
C 3.04225 0.36058 -1.51504
C 3.04232 1.21693 0.90439
H 0.67563 -0.75750 -0.69481
H 0.35688 0.95904 -0.36575
H 0.67554 -0.16833 0.96981
H 2.68836 -0.49786 -2.09416
H 4.13015 0.27728 -1.43197
H 2.80442 1.27476 -2.06737
H 2.68837 0.91377 1.89437
H 2.80444 2.27489 0.75851
H 4.13016 1.09973 0.89198
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
boundary_conditions aperiodic
end
end
driver; default; 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-C4H9-80546.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 80546 ########################
================================================================================
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 = arrow3
program = /home/bylaska/bin/nwchem
date = Wed Jan 3 11:57:03 2018
compiled = Thu_Sep_21_09:43:30_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29081
ga revision = 10752
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-C4H9-80546.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C4H9 charge=-1 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 C 6.0000 -1.40408091 -0.44669424 0.15806091
2 C 6.0000 0.05526909 -0.14733424 0.05217091
3 C 6.0000 0.69136909 -0.17640424 -1.29875909
4 C 6.0000 0.69143909 0.67994576 1.12067091
5 H 1.0000 -1.67525091 -1.29448424 -0.47852909
6 H 1.0000 -1.99400091 0.42205576 -0.14946909
7 H 1.0000 -1.67534091 -0.70531424 1.18609091
8 H 1.0000 0.33747909 -1.03484424 -1.87787909
9 H 1.0000 1.77926909 -0.25970424 -1.21568909
10 H 1.0000 0.45353909 0.73777576 -1.85108909
11 H 1.0000 0.33748909 0.37678576 2.11065091
12 H 1.0000 0.45355909 1.73790576 0.97479091
13 H 1.0000 1.77927909 0.56274576 1.10826091
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.6913073234
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 1.49350
2 Stretch 1 5 1.09432
3 Stretch 1 6 1.09422
4 Stretch 1 7 1.09422
5 Stretch 2 3 1.49348
6 Stretch 2 4 1.49359
7 Stretch 3 8 1.09432
8 Stretch 3 9 1.09424
9 Stretch 3 10 1.09424
10 Stretch 4 11 1.09419
11 Stretch 4 12 1.09414
12 Stretch 4 13 1.09421
13 Bend 1 2 3 118.45134
14 Bend 1 2 4 118.45689
15 Bend 2 1 5 110.86550
16 Bend 2 1 6 110.34868
17 Bend 2 1 7 110.86837
18 Bend 2 3 8 110.86860
19 Bend 2 3 9 110.87080
20 Bend 2 3 10 110.34975
21 Bend 2 4 11 110.85570
22 Bend 2 4 12 110.33978
23 Bend 2 4 13 110.85575
24 Bend 3 2 4 118.45562
25 Bend 5 1 6 108.54200
26 Bend 5 1 7 107.57776
27 Bend 6 1 7 108.54505
28 Bend 8 3 9 107.57606
29 Bend 8 3 10 108.53947
30 Bend 9 3 10 108.54240
31 Bend 11 4 12 108.55429
32 Bend 11 4 13 107.58890
33 Bend 12 4 13 108.55429
34 Torsion 1 2 3 8 -42.52951
35 Torsion 1 2 3 9 -161.95045
36 Torsion 1 2 3 10 77.75747
37 Torsion 1 2 4 11 42.53264
38 Torsion 1 2 4 12 -77.75793
39 Torsion 1 2 4 13 161.95145
40 Torsion 3 2 1 5 42.53046
41 Torsion 3 2 1 6 -77.75696
42 Torsion 3 2 1 7 161.94992
43 Torsion 3 2 4 11 -161.95135
44 Torsion 3 2 4 12 77.75807
45 Torsion 3 2 4 13 -42.53254
46 Torsion 4 2 1 5 -161.95248
47 Torsion 4 2 1 6 77.76010
48 Torsion 4 2 1 7 -42.53302
49 Torsion 4 2 3 8 161.95312
50 Torsion 4 2 3 9 42.53218
51 Torsion 4 2 3 10 -77.75991
XYZ format geometry
-------------------
13
geometry
C -1.40408091 -0.44669424 0.15806091
C 0.05526909 -0.14733424 0.05217091
C 0.69136909 -0.17640424 -1.29875909
C 0.69143909 0.67994576 1.12067091
H -1.67525091 -1.29448424 -0.47852909
H -1.99400091 0.42205576 -0.14946909
H -1.67534091 -0.70531424 1.18609091
H 0.33747909 -1.03484424 -1.87787909
H 1.77926909 -0.25970424 -1.21568909
H 0.45353909 0.73777576 -1.85108909
H 0.33748909 0.37678576 2.11065091
H 0.45355909 1.73790576 0.97479091
H 1.77927909 0.56274576 1.10826091
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82230 | 1.49350
3 C | 2 C | 2.82227 | 1.49348
4 C | 2 C | 2.82247 | 1.49359
5 H | 1 C | 2.06796 | 1.09432
6 H | 1 C | 2.06777 | 1.09422
7 H | 1 C | 2.06777 | 1.09422
8 H | 3 C | 2.06797 | 1.09432
9 H | 3 C | 2.06782 | 1.09424
10 H | 3 C | 2.06781 | 1.09424
11 H | 4 C | 2.06772 | 1.09419
12 H | 4 C | 2.06763 | 1.09414
13 H | 4 C | 2.06775 | 1.09421
------------------------------------------------------------------------------
number of included internuclear distances: 12
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 H | 110.87
2 C | 1 C | 6 H | 110.35
2 C | 1 C | 7 H | 110.87
5 H | 1 C | 6 H | 108.54
5 H | 1 C | 7 H | 107.58
6 H | 1 C | 7 H | 108.55
1 C | 2 C | 3 C | 118.45
1 C | 2 C | 4 C | 118.46
3 C | 2 C | 4 C | 118.46
2 C | 3 C | 8 H | 110.87
2 C | 3 C | 9 H | 110.87
2 C | 3 C | 10 H | 110.35
8 H | 3 C | 9 H | 107.58
8 H | 3 C | 10 H | 108.54
9 H | 3 C | 10 H | 108.54
2 C | 4 C | 11 H | 110.86
2 C | 4 C | 12 H | 110.34
2 C | 4 C | 13 H | 110.86
11 H | 4 C | 12 H | 108.55
11 H | 4 C | 13 H | 107.59
12 H | 4 C | 13 H | 108.55
------------------------------------------------------------------------------
number of included internuclear angles: 21
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C4H9 charge=-1 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 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51
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 C 6.0000 -1.40408091 -0.44669424 0.15806091
2 C 6.0000 0.05526909 -0.14733424 0.05217091
3 C 6.0000 0.69136909 -0.17640424 -1.29875909
4 C 6.0000 0.69143909 0.67994576 1.12067091
5 H 1.0000 -1.67525091 -1.29448424 -0.47852909
6 H 1.0000 -1.99400091 0.42205576 -0.14946909
7 H 1.0000 -1.67534091 -0.70531424 1.18609091
8 H 1.0000 0.33747909 -1.03484424 -1.87787909
9 H 1.0000 1.77926909 -0.25970424 -1.21568909
10 H 1.0000 0.45353909 0.73777576 -1.85108909
11 H 1.0000 0.33748909 0.37678576 2.11065091
12 H 1.0000 0.45355909 1.73790576 0.97479091
13 H 1.0000 1.77927909 0.56274576 1.10826091
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.6913073234
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 Wed Jan 3 11:57:03 2018 <<<
================ input data ========================
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 H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-C4H9-80546.movecs
- spin, nalpha, nbeta: 1 13 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
Warning - Gram-Schmidt being performed on psi: 13.000000000000000 8.8769871939476026 13.000000000000005 4.1230128060523974
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 1090 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 per task)
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 Wed Jan 3 11:57:07 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.2664258125E+02 -0.52876E+00 0.29787E+01
- 10 steepest descent iterations performed
20 -0.2790520373E+02 -0.15378E-01 0.16864E-01
- 10 steepest descent iterations performed
30 -0.2796828057E+02 -0.21654E-02 0.41615E-02
40 -0.2798004347E+02 -0.47224E-03 0.13286E-03
50 -0.2798146395E+02 -0.63130E-04 0.10960E-04
60 -0.2798185215E+02 -0.18993E-04 0.29384E-05
70 -0.2798192552E+02 -0.24648E-05 0.39935E-06
80 -0.2798193523E+02 -0.44241E-06 0.50026E-07
90 -0.2798193795E+02 -0.12892E-06 0.23755E-07
100 -0.2798193814E+02 -0.83565E-07 0.31853E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 11:57:21 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2798193814E+02 ( -0.21525E+01/ion)
total orbital energy: -0.7834536019E+01 ( -0.60266E+00/electron)
hartree energy : 0.9583508337E+02 ( 0.73719E+01/electron)
exc-corr energy : -0.1029147457E+02 ( -0.79165E+00/electron)
ion-ion energy : 0.7263314664E+02 ( 0.55872E+01/ion)
kinetic (planewave) : 0.2082991336E+02 ( 0.16023E+01/electron)
V_local (planewave) : -0.2054911411E+03 ( -0.15807E+02/electron)
V_nl (planewave) : -0.1497465840E+01 ( -0.11519E+00/electron)
V_Coul (planewave) : 0.1916701667E+03 ( 0.14744E+02/electron)
V_xc. (planewave) : -0.1334600918E+02 ( -0.10266E+01/electron)
Virial Coefficient : -0.1376119472E+01
orbital energies:
0.1017325E-01 ( 0.277eV)
-0.1865228E+00 ( -5.076eV)
-0.1880894E+00 ( -5.118eV)
-0.2151246E+00 ( -5.854eV)
-0.2389794E+00 ( -6.503eV)
-0.2389911E+00 ( -6.503eV)
-0.2813709E+00 ( -7.657eV)
-0.2816702E+00 ( -7.665eV)
-0.2859718E+00 ( -7.782eV)
-0.3611349E+00 ( -9.827eV)
-0.5181647E+00 ( -14.100eV)
-0.5184031E+00 ( -14.107eV)
-0.6130183E+00 ( -16.681eV)
Total PSPW energy : -0.2798193814E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0178, 0.0060, 0.0167 )
spin down ( 0.0178, 0.0060, 0.0167 )
total ( 0.0178, 0.0060, 0.0167 )
ionic ( -0.0051, 0.0137, -0.0049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5915, 0.1857, -0.5563 ) au
|mu| = 0.8329 au, 2.1169 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.410362E+01
main loop : 0.140929E+02
epilogue : 0.170359E+00
total : 0.183669E+02
cputime/step: 0.589661E-01 ( 239 evalulations, 92 linesearches)
Time spent doing total step percent
total time : 0.183979E+02 0.769785E-01 100.0 %
i/o time : 0.253797E+01 0.106191E-01 13.8 %
FFTs : 0.502031E+01 0.210055E-01 27.3 %
dot products : 0.652456E+00 0.272994E-02 3.5 %
geodesic : 0.972122E+00 0.406746E-02 5.3 %
fmf_dgemm : 0.441976E+00 0.184927E-02 2.4 %
m_diagonalize : 0.207648E-01 0.868819E-04 0.1 %
exchange correlation : 0.326651E+01 0.136674E-01 17.8 %
local pseudopotentials : 0.255778E-01 0.107020E-03 0.1 %
non-local pseudopotentials : 0.699436E+00 0.292651E-02 3.8 %
structure factors : 0.304068E-01 0.127225E-03 0.2 %
phase factors : 0.460148E-04 0.192530E-06 0.0 %
masking and packing : 0.146882E+01 0.614568E-02 8.0 %
queue fft : 0.524123E+01 0.219298E-01 28.5 %
queue fft (serial) : 0.110189E+01 0.461042E-02 6.0 %
queue fft (message passing): 0.408614E+01 0.170968E-01 22.2 %
non-local psp FFM : 0.224212E+00 0.938127E-03 1.2 %
non-local psp FMF : 0.435500E+00 0.182218E-02 2.4 %
non-local psp FFM A : 0.134096E-01 0.561069E-04 0.1 %
non-local psp FFM B : 0.131963E+00 0.552146E-03 0.7 %
>>> JOB COMPLETED AT Wed Jan 3 11:57:21 2018 <<<
****************************************************
* *
* 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 Wed Jan 3 11:57:21 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.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-C4H9-80546.movecs
new_filename: pspw-pbe-C4H9-80546.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 3180 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 per task)
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 Wed Jan 3 11:57:44 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2810626475E+02 -0.28448E-04 0.30262E-02
20 -0.2810647740E+02 -0.21891E-04 0.16000E-04
30 -0.2810676663E+02 -0.36630E-04 0.60895E-05
- 10 steepest descent iterations performed
40 -0.2810691789E+02 -0.93423E-05 0.15371E-05
50 -0.2810699568E+02 -0.70315E-05 0.52300E-05
60 -0.2810711934E+02 -0.77087E-05 0.36703E-05
- 10 steepest descent iterations performed
70 -0.2810718083E+02 -0.41020E-05 0.94212E-06
80 -0.2810720977E+02 -0.17568E-05 0.40762E-06
90 -0.2810723187E+02 -0.24835E-05 0.45828E-06
- 10 steepest descent iterations performed
100 -0.2810724587E+02 -0.10086E-05 0.85668E-07
110 -0.2810725639E+02 -0.89103E-06 0.24515E-06
120 -0.2810726385E+02 -0.42061E-06 0.14525E-06
130 -0.2810727400E+02 -0.53549E-06 0.46421E-06
- 10 steepest descent iterations performed
140 -0.2810727599E+02 -0.65240E-07 0.20513E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 11:58:27 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2810727599E+02 ( -0.21621E+01/ion)
total orbital energy: -0.7722441169E+01 ( -0.59403E+00/electron)
hartree energy : 0.9608106936E+02 ( 0.73909E+01/electron)
exc-corr energy : -0.1032243029E+02 ( -0.79403E+00/electron)
ion-ion energy : 0.7263314664E+02 ( 0.55872E+01/ion)
kinetic (planewave) : 0.2124270957E+02 ( 0.16341E+01/electron)
V_local (planewave) : -0.2060056801E+03 ( -0.15847E+02/electron)
V_nl (planewave) : -0.1736091230E+01 ( -0.13355E+00/electron)
V_Coul (planewave) : 0.1921621387E+03 ( 0.14782E+02/electron)
V_xc. (planewave) : -0.1338551818E+02 ( -0.10297E+01/electron)
Virial Coefficient : -0.1363533717E+01
orbital energies:
0.1381803E-01 ( 0.376eV)
-0.1842755E+00 ( -5.014eV)
-0.1843822E+00 ( -5.017eV)
-0.2138061E+00 ( -5.818eV)
-0.2362211E+00 ( -6.428eV)
-0.2366664E+00 ( -6.440eV)
-0.2786479E+00 ( -7.582eV)
-0.2788566E+00 ( -7.588eV)
-0.2825339E+00 ( -7.688eV)
-0.3547003E+00 ( -9.652eV)
-0.5105745E+00 ( -13.894eV)
-0.5109652E+00 ( -13.904eV)
-0.6034089E+00 ( -16.420eV)
Total PSPW energy : -0.2810727599E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0317, 0.0235, 0.0300 )
spin down ( 0.0317, 0.0235, 0.0300 )
total ( 0.0317, 0.0235, 0.0300 )
ionic ( -0.0051, 0.0137, -0.0049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9531, -0.2682, -0.9015 ) au
|mu| = 1.3390 au, 3.4033 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.229703E+02
main loop : 0.433340E+02
epilogue : 0.386122E+00
total : 0.666904E+02
cputime/step: 0.122759E+00 ( 353 evalulations, 140 linesearches)
Time spent doing total step percent
total time : 0.667224E+02 0.189015E+00 100.0 %
i/o time : 0.598211E+01 0.169465E-01 9.0 %
FFTs : 0.165900E+02 0.469971E-01 24.9 %
dot products : 0.112804E+01 0.319559E-02 1.7 %
geodesic : 0.282415E+01 0.800044E-02 4.2 %
fmf_dgemm : 0.217739E+01 0.616823E-02 3.3 %
m_diagonalize : 0.317649E-01 0.899856E-04 0.0 %
exchange correlation : 0.955697E+01 0.270736E-01 14.3 %
local pseudopotentials : 0.757132E-01 0.214485E-03 0.1 %
non-local pseudopotentials : 0.330057E+01 0.935005E-02 4.9 %
structure factors : 0.120411E+00 0.341108E-03 0.2 %
phase factors : 0.650873E-04 0.184383E-06 0.0 %
masking and packing : 0.339848E+01 0.962743E-02 5.1 %
queue fft : 0.132443E+02 0.375192E-01 19.8 %
queue fft (serial) : 0.504925E+01 0.143038E-01 7.6 %
queue fft (message passing): 0.797897E+01 0.226033E-01 12.0 %
non-local psp FFM : 0.784258E+00 0.222170E-02 1.2 %
non-local psp FMF : 0.239526E+01 0.678545E-02 3.6 %
non-local psp FFM A : 0.579809E-01 0.164252E-03 0.1 %
non-local psp FFM B : 0.527895E+00 0.149545E-02 0.8 %
>>> JOB COMPLETED AT Wed Jan 3 11:58:28 2018 <<<
****************************************************
* *
* 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 Wed Jan 3 11:58:28 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.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-C4H9-80546.movecs
new_filename: pspw-pbe-C4H9-80546.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 6010 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 per task)
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 Wed Jan 3 11:58:58 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2812979226E+02 -0.51057E-06 0.31105E-03
20 -0.2812979434E+02 -0.16346E-06 0.63580E-07
30 -0.2812979587E+02 -0.14339E-06 0.14119E-07
40 -0.2812979685E+02 -0.97381E-07 0.12897E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 11:59:17 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2812979685E+02 ( -0.21638E+01/ion)
total orbital energy: -0.7715048512E+01 ( -0.59347E+00/electron)
hartree energy : 0.9611246145E+02 ( 0.73933E+01/electron)
exc-corr energy : -0.1033004426E+02 ( -0.79462E+00/electron)
ion-ion energy : 0.7263314664E+02 ( 0.55872E+01/ion)
kinetic (planewave) : 0.2130106914E+02 ( 0.16385E+01/electron)
V_local (planewave) : -0.2060719581E+03 ( -0.15852E+02/electron)
V_nl (planewave) : -0.1774471717E+01 ( -0.13650E+00/electron)
V_Coul (planewave) : 0.1922249229E+03 ( 0.14787E+02/electron)
V_xc. (planewave) : -0.1339461072E+02 ( -0.10304E+01/electron)
Virial Coefficient : -0.1362190671E+01
orbital energies:
0.1397714E-01 ( 0.380eV)
-0.1842732E+00 ( -5.014eV)
-0.1843281E+00 ( -5.016eV)
-0.2139066E+00 ( -5.821eV)
-0.2361972E+00 ( -6.427eV)
-0.2366545E+00 ( -6.440eV)
-0.2785616E+00 ( -7.580eV)
-0.2787789E+00 ( -7.586eV)
-0.2823831E+00 ( -7.684eV)
-0.3541336E+00 ( -9.637eV)
-0.5097636E+00 ( -13.871eV)
-0.5101766E+00 ( -13.883eV)
-0.6023444E+00 ( -16.391eV)
Total PSPW energy : -0.2812979685E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0316, 0.0237, 0.0298 )
spin down ( 0.0316, 0.0237, 0.0298 )
total ( 0.0316, 0.0237, 0.0298 )
ionic ( -0.0051, 0.0137, -0.0049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9495, -0.2740, -0.8971 ) au
|mu| = 1.3347 au, 3.3923 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.298388E+02
main loop : 0.198588E+02
epilogue : 0.655899E+00
total : 0.503535E+02
cputime/step: 0.230916E+00 ( 86 evalulations, 38 linesearches)
Time spent doing total step percent
total time : 0.503862E+02 0.585886E+00 100.0 %
i/o time : 0.112687E+02 0.131032E+00 22.4 %
FFTs : 0.798139E+01 0.928069E-01 15.8 %
dot products : 0.462373E+00 0.537643E-02 0.9 %
geodesic : 0.122150E+01 0.142035E-01 2.4 %
fmf_dgemm : 0.989490E+00 0.115057E-01 2.0 %
m_diagonalize : 0.851701E-02 0.990350E-04 0.0 %
exchange correlation : 0.419438E+01 0.487718E-01 8.3 %
local pseudopotentials : 0.146301E+00 0.170117E-02 0.3 %
non-local pseudopotentials : 0.121074E+01 0.140783E-01 2.4 %
structure factors : 0.550051E-01 0.639594E-03 0.1 %
phase factors : 0.808239E-04 0.939813E-06 0.0 %
masking and packing : 0.137453E+01 0.159829E-01 2.7 %
queue fft : 0.566770E+01 0.659035E-01 11.2 %
queue fft (serial) : 0.237431E+01 0.276082E-01 4.7 %
queue fft (message passing): 0.317635E+01 0.369343E-01 6.3 %
non-local psp FFM : 0.339060E+00 0.394256E-02 0.7 %
non-local psp FMF : 0.816553E+00 0.949481E-02 1.6 %
non-local psp FFM A : 0.270621E-01 0.314676E-03 0.1 %
non-local psp FFM B : 0.235676E+00 0.274042E-02 0.5 %
>>> JOB COMPLETED AT Wed Jan 3 11:59:18 2018 <<<
****************************************************
* *
* 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 Wed Jan 3 11:59:18 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.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-C4H9-80546.movecs
new_filename: pspw-pbe-C4H9-80546.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 11:59:55 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813277902E+02 -0.21283E-06 0.19981E-04
20 -0.2813278041E+02 -0.10718E-06 0.12845E-07
30 -0.2813278051E+02 -0.96799E-07 0.21589E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:00:11 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813278051E+02 ( -0.21641E+01/ion)
total orbital energy: -0.7715504094E+01 ( -0.59350E+00/electron)
hartree energy : 0.9611511401E+02 ( 0.73935E+01/electron)
exc-corr energy : -0.1033093934E+02 ( -0.79469E+00/electron)
ion-ion energy : 0.7263314664E+02 ( 0.55872E+01/ion)
kinetic (planewave) : 0.2131087229E+02 ( 0.16393E+01/electron)
V_local (planewave) : -0.2060803612E+03 ( -0.15852E+02/electron)
V_nl (planewave) : -0.1780612947E+01 ( -0.13697E+00/electron)
V_Coul (planewave) : 0.1922302280E+03 ( 0.14787E+02/electron)
V_xc. (planewave) : -0.1339563030E+02 ( -0.10304E+01/electron)
Virial Coefficient : -0.1362045438E+01
orbital energies:
0.1390506E-01 ( 0.378eV)
-0.1843434E+00 ( -5.016eV)
-0.1843836E+00 ( -5.017eV)
-0.2139555E+00 ( -5.822eV)
-0.2362435E+00 ( -6.429eV)
-0.2367118E+00 ( -6.441eV)
-0.2785981E+00 ( -7.581eV)
-0.2788312E+00 ( -7.587eV)
-0.2824258E+00 ( -7.685eV)
-0.3541124E+00 ( -9.636eV)
-0.5096915E+00 ( -13.870eV)
-0.5101155E+00 ( -13.881eV)
-0.6022448E+00 ( -16.388eV)
Total PSPW energy : -0.2813278051E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0317, 0.0238, 0.0300 )
spin down ( 0.0317, 0.0238, 0.0300 )
total ( 0.0317, 0.0238, 0.0300 )
ionic ( -0.0051, 0.0137, -0.0049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9535, -0.2758, -0.9009 ) au
|mu| = 1.3404 au, 3.4068 Debye
Translation force removed: ( 0.00164 -0.00443 0.00150)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.015593 0.001745 -0.000901 )
2 C ( 0.001176 -0.002836 0.001027 )
3 C ( -0.006410 -0.000784 0.014515 )
4 C ( -0.006132 -0.009626 -0.010765 )
5 H ( -0.003246 0.009214 -0.000830 )
6 H ( -0.009459 0.003776 -0.001218 )
7 H ( -0.003351 0.007647 -0.004741 )
8 H ( -0.001326 0.009407 -0.002261 )
9 H ( -0.004553 0.007461 -0.003885 )
10 H ( 0.001396 0.005091 -0.008649 )
11 H ( -0.001390 0.008704 -0.003826 )
12 H ( 0.001373 0.009425 0.003820 )
13 H ( -0.004803 0.008287 -0.001666 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.403884E-01
|F|/nion = 0.310680E-02
max|Fatom|= 0.158867E-01 ( 0.817eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.363386E+02
main loop : 0.165815E+02
epilogue : 0.136744E+01
total : 0.542876E+02
cputime/step: 0.331631E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.543197E+02 0.108639E+01 100.0 %
i/o time : 0.158048E+02 0.316096E+00 29.1 %
FFTs : 0.628401E+01 0.125680E+00 11.6 %
dot products : 0.530800E+00 0.106160E-01 1.0 %
geodesic : 0.101076E+01 0.202152E-01 1.9 %
fmf_dgemm : 0.863619E+00 0.172724E-01 1.6 %
m_diagonalize : 0.491976E-02 0.983952E-04 0.0 %
exchange correlation : 0.318004E+01 0.636009E-01 5.9 %
local pseudopotentials : 0.476313E+00 0.952626E-02 0.9 %
non-local pseudopotentials : 0.126734E+01 0.253468E-01 2.3 %
structure factors : 0.548491E-01 0.109698E-02 0.1 %
phase factors : 0.879765E-04 0.175953E-05 0.0 %
masking and packing : 0.110114E+01 0.220227E-01 2.0 %
queue fft : 0.438156E+01 0.876312E-01 8.1 %
queue fft (serial) : 0.178272E+01 0.356544E-01 3.3 %
queue fft (message passing): 0.248215E+01 0.496429E-01 4.6 %
non-local psp FFM : 0.348217E+00 0.696434E-02 0.6 %
non-local psp FMF : 0.801806E+00 0.160361E-01 1.5 %
non-local psp FFM A : 0.287295E-01 0.574589E-03 0.1 %
non-local psp FFM B : 0.257535E+00 0.515071E-02 0.5 %
>>> JOB COMPLETED AT Wed Jan 3 12:00:13 2018 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -28.13278051 0.0D+00 0.00709 0.00273 0.00000 0.00000 190.2
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 1.49350 0.00696
2 Stretch 1 5 1.09432 0.00370
3 Stretch 1 6 1.09422 -0.00363
4 Stretch 1 7 1.09422 0.00338
5 Stretch 2 3 1.49348 0.00709
6 Stretch 2 4 1.49359 0.00702
7 Stretch 3 8 1.09432 0.00359
8 Stretch 3 9 1.09424 0.00332
9 Stretch 3 10 1.09424 -0.00350
10 Stretch 4 11 1.09419 0.00339
11 Stretch 4 12 1.09414 -0.00349
12 Stretch 4 13 1.09421 0.00357
13 Bend 1 2 3 118.45134 0.00005
14 Bend 1 2 4 118.45689 0.00003
15 Bend 2 1 5 110.86550 -0.00068
16 Bend 2 1 6 110.34868 -0.00450
17 Bend 2 1 7 110.86837 -0.00069
18 Bend 2 3 8 110.86860 -0.00067
19 Bend 2 3 9 110.87080 -0.00072
20 Bend 2 3 10 110.34975 -0.00451
21 Bend 2 4 11 110.85570 -0.00071
22 Bend 2 4 12 110.33978 -0.00457
23 Bend 2 4 13 110.85575 -0.00062
24 Bend 3 2 4 118.45562 0.00008
25 Bend 5 1 6 108.54200 0.00297
26 Bend 5 1 7 107.57776 0.00020
27 Bend 6 1 7 108.54505 0.00299
28 Bend 8 3 9 107.57606 0.00022
29 Bend 8 3 10 108.53947 0.00297
30 Bend 9 3 10 108.54240 0.00300
31 Bend 11 4 12 108.55429 0.00302
32 Bend 11 4 13 107.58890 0.00018
33 Bend 12 4 13 108.55429 0.00299
34 Torsion 1 2 3 8 -42.52951 -0.00013
35 Torsion 1 2 3 9 -161.95045 0.00050
36 Torsion 1 2 3 10 77.75747 0.00018
37 Torsion 1 2 4 11 42.53264 0.00011
38 Torsion 1 2 4 12 -77.75793 -0.00020
39 Torsion 1 2 4 13 161.95145 -0.00054
40 Torsion 3 2 1 5 42.53046 0.00011
41 Torsion 3 2 1 6 -77.75696 -0.00020
42 Torsion 3 2 1 7 161.94992 -0.00053
43 Torsion 3 2 4 11 -161.95135 0.00051
44 Torsion 3 2 4 12 77.75807 0.00020
45 Torsion 3 2 4 13 -42.53254 -0.00013
46 Torsion 4 2 1 5 -161.95248 0.00052
47 Torsion 4 2 1 6 77.76010 0.00021
48 Torsion 4 2 1 7 -42.53302 -0.00012
49 Torsion 4 2 3 8 161.95312 -0.00053
50 Torsion 4 2 3 9 42.53218 0.00010
51 Torsion 4 2 3 10 -77.75991 -0.00022
****************************************************
* *
* 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 Wed Jan 3 12:00:13 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:00:33 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813465495E+02 -0.56725E-04 0.11890E-02
20 -0.2813480860E+02 -0.33699E-05 0.53251E-05
30 -0.2813482255E+02 -0.73914E-06 0.15688E-06
40 -0.2813482746E+02 -0.34051E-06 0.13966E-06
50 -0.2813482986E+02 -0.18309E-06 0.52524E-07
60 -0.2813483147E+02 -0.15154E-06 0.13204E-07
70 -0.2813483283E+02 -0.11728E-06 0.17217E-07
80 -0.2813483313E+02 -0.94915E-07 0.12746E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:01:25 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813483313E+02 ( -0.21642E+01/ion)
total orbital energy: -0.7667216577E+01 ( -0.58979E+00/electron)
hartree energy : 0.9637734469E+02 ( 0.74136E+01/electron)
exc-corr energy : -0.1035129075E+02 ( -0.79625E+00/electron)
ion-ion energy : 0.7283874855E+02 ( 0.56030E+01/ion)
kinetic (planewave) : 0.2137441157E+02 ( 0.16442E+01/electron)
V_local (planewave) : -0.2065815277E+03 ( -0.15891E+02/electron)
V_nl (planewave) : -0.1792519502E+01 ( -0.13789E+00/electron)
V_Coul (planewave) : 0.1927546894E+03 ( 0.14827E+02/electron)
V_xc. (planewave) : -0.1342227033E+02 ( -0.10325E+01/electron)
Virial Coefficient : -0.1358710066E+01
orbital energies:
0.1458296E-01 ( 0.397eV)
-0.1841138E+00 ( -5.010eV)
-0.1841600E+00 ( -5.011eV)
-0.2120181E+00 ( -5.769eV)
-0.2295195E+00 ( -6.246eV)
-0.2300056E+00 ( -6.259eV)
-0.2764390E+00 ( -7.522eV)
-0.2788133E+00 ( -7.587eV)
-0.2790178E+00 ( -7.593eV)
-0.3557370E+00 ( -9.680eV)
-0.5082587E+00 ( -13.831eV)
-0.5086731E+00 ( -13.842eV)
-0.6014353E+00 ( -16.366eV)
Total PSPW energy : -0.2813483313E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0323, 0.0210, 0.0305 )
spin down ( 0.0323, 0.0210, 0.0305 )
total ( 0.0323, 0.0210, 0.0305 )
ionic ( -0.0041, 0.0108, -0.0039 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9426, -0.2810, -0.8888 ) au
|mu| = 1.3257 au, 3.3694 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205741E+02
main loop : 0.523620E+02
epilogue : 0.123776E+01
total : 0.741739E+02
cputime/step: 0.319281E+00 ( 164 evalulations, 73 linesearches)
Time spent doing total step percent
total time : 0.742052E+02 0.452471E+00 100.0 %
i/o time : 0.167321E+01 0.102025E-01 2.3 %
FFTs : 0.203458E+02 0.124060E+00 27.4 %
dot products : 0.144386E+01 0.880401E-02 1.9 %
geodesic : 0.351067E+01 0.214065E-01 4.7 %
fmf_dgemm : 0.298386E+01 0.181943E-01 4.0 %
m_diagonalize : 0.168729E-01 0.102883E-03 0.0 %
exchange correlation : 0.102492E+02 0.624950E-01 13.8 %
local pseudopotentials : 0.196131E+00 0.119592E-02 0.3 %
non-local pseudopotentials : 0.394232E+01 0.240385E-01 5.3 %
structure factors : 0.169859E+00 0.103573E-02 0.2 %
phase factors : 0.860691E-04 0.524812E-06 0.0 %
masking and packing : 0.353734E+01 0.215692E-01 4.8 %
queue fft : 0.143324E+02 0.873924E-01 19.3 %
queue fft (serial) : 0.587086E+01 0.357979E-01 7.9 %
queue fft (message passing): 0.807840E+01 0.492585E-01 10.9 %
non-local psp FFM : 0.113336E+01 0.691073E-02 1.5 %
non-local psp FMF : 0.262827E+01 0.160260E-01 3.5 %
non-local psp FFM A : 0.935030E-01 0.570140E-03 0.1 %
non-local psp FFM B : 0.842752E+00 0.513873E-02 1.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:01:27 2018 <<<
Line search:
step= 1.00 grad=-3.0D-03 hess= 9.0D-04 energy= -28.134833 mode=downhill
new step= 1.64 predicted energy= -28.135200
--------
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 C 6.0000 -1.38768588 -0.44626549 0.15757729
2 C 6.0000 0.05775996 -0.15448498 0.05471764
3 C 6.0000 0.68544102 -0.17849537 -1.28304588
4 C 6.0000 0.68545508 0.66873932 1.10981495
5 H 1.0000 -1.67222602 -1.27990306 -0.47587948
6 H 1.0000 -2.04283737 0.39064931 -0.13872140
7 H 1.0000 -1.67312121 -0.69582655 1.17490642
8 H 1.0000 0.33628650 -1.02035211 -1.87227090
9 H 1.0000 1.76670983 -0.25229060 -1.21589730
10 H 1.0000 0.48570063 0.71710014 -1.89521632
11 H 1.0000 0.33676983 0.38483854 2.09796066
12 H 1.0000 0.48576661 1.75000636 1.02319640
13 H 1.0000 1.76599921 0.56871933 1.10213975
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.4098144829
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0658929544 -0.1891572857 0.0653880075
****************************************************
* *
* 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 Wed Jan 3 12:01:27 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:01:48 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813511410E+02 -0.23647E-04 0.48158E-03
20 -0.2813517824E+02 -0.14168E-05 0.22122E-05
30 -0.2813518399E+02 -0.28292E-06 0.68533E-07
40 -0.2813518563E+02 -0.10136E-06 0.39127E-07
50 -0.2813518572E+02 -0.93721E-07 0.22844E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:02:18 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813518572E+02 ( -0.21642E+01/ion)
total orbital energy: -0.7645821084E+01 ( -0.58814E+00/electron)
hartree energy : 0.9654010873E+02 ( 0.74262E+01/electron)
exc-corr energy : -0.1036382577E+02 ( -0.79722E+00/electron)
ion-ion energy : 0.7297586261E+02 ( 0.56135E+01/ion)
kinetic (planewave) : 0.2141583044E+02 ( 0.16474E+01/electron)
V_local (planewave) : -0.2069030478E+03 ( -0.15916E+02/electron)
V_nl (planewave) : -0.1800113912E+01 ( -0.13847E+00/electron)
V_Coul (planewave) : 0.1930802175E+03 ( 0.14852E+02/electron)
V_xc. (planewave) : -0.1343870725E+02 ( -0.10337E+01/electron)
Virial Coefficient : -0.1357017259E+01
orbital energies:
0.1475148E-01 ( 0.401eV)
-0.1841570E+00 ( -5.011eV)
-0.1842160E+00 ( -5.013eV)
-0.2110985E+00 ( -5.744eV)
-0.2256296E+00 ( -6.140eV)
-0.2261290E+00 ( -6.153eV)
-0.2729858E+00 ( -7.428eV)
-0.2793624E+00 ( -7.602eV)
-0.2795487E+00 ( -7.607eV)
-0.3571695E+00 ( -9.719eV)
-0.5077602E+00 ( -13.817eV)
-0.5081719E+00 ( -13.828eV)
-0.6014333E+00 ( -16.366eV)
Total PSPW energy : -0.2813518572E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0325, 0.0194, 0.0307 )
spin down ( 0.0325, 0.0194, 0.0307 )
total ( 0.0325, 0.0194, 0.0307 )
ionic ( -0.0036, 0.0091, -0.0033 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9321, -0.2822, -0.8788 ) au
|mu| = 1.3118 au, 3.3340 Debye
Translation force removed: ( 0.00005 -0.00011 0.00009)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.003889 0.000843 -0.000307 )
2 C ( -0.000337 0.000951 -0.000295 )
3 C ( -0.001684 0.000080 0.003609 )
4 C ( -0.001766 -0.002154 -0.002822 )
5 H ( -0.001183 -0.001425 -0.001959 )
6 H ( -0.000424 0.000976 -0.000360 )
7 H ( -0.001149 0.000108 0.002204 )
8 H ( -0.001110 -0.001343 -0.001995 )
9 H ( 0.002434 0.000561 -0.000301 )
10 H ( -0.000303 0.001052 -0.000438 )
11 H ( -0.001063 0.000107 0.002258 )
12 H ( -0.000352 0.001044 -0.000306 )
13 H ( 0.002538 0.000600 -0.000212 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.961629E-02
|F|/nion = 0.739714E-03
max|Fatom|= 0.399127E-02 ( 0.205eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205727E+02
main loop : 0.304182E+02
epilogue : 0.150413E+01
total : 0.524950E+02
cputime/step: 0.327077E+00 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.525270E+02 0.564807E+00 100.0 %
i/o time : 0.193922E+01 0.208519E-01 3.7 %
FFTs : 0.117852E+02 0.126722E+00 22.4 %
dot products : 0.887421E+00 0.954216E-02 1.7 %
geodesic : 0.195697E+01 0.210427E-01 3.7 %
fmf_dgemm : 0.166835E+01 0.179392E-01 3.2 %
m_diagonalize : 0.953459E-02 0.102522E-03 0.0 %
exchange correlation : 0.597341E+01 0.642302E-01 11.4 %
local pseudopotentials : 0.475397E+00 0.511180E-02 0.9 %
non-local pseudopotentials : 0.229014E+01 0.246252E-01 4.4 %
structure factors : 0.991585E-01 0.106622E-02 0.2 %
phase factors : 0.860691E-04 0.925474E-06 0.0 %
masking and packing : 0.204583E+01 0.219982E-01 3.9 %
queue fft : 0.814080E+01 0.875354E-01 15.5 %
queue fft (serial) : 0.331870E+01 0.356849E-01 6.3 %
queue fft (message passing): 0.460670E+01 0.495344E-01 8.8 %
non-local psp FFM : 0.656544E+00 0.705962E-02 1.2 %
non-local psp FMF : 0.150118E+01 0.161418E-01 2.9 %
non-local psp FFM A : 0.525964E-01 0.565553E-03 0.1 %
non-local psp FFM B : 0.474284E+00 0.509982E-02 0.9 %
>>> JOB COMPLETED AT Wed Jan 3 12:02:19 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -28.13518572 -2.4D-03 0.00257 0.00096 0.03412 0.09185 317.2
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 1.47818 0.00129
2 Stretch 1 5 1.08498 -0.00257
3 Stretch 1 6 1.10338 -0.00096
4 Stretch 1 7 1.08569 -0.00243
5 Stretch 2 3 1.47789 0.00127
6 Stretch 2 4 1.47815 0.00123
7 Stretch 3 8 1.08527 -0.00253
8 Stretch 3 9 1.08586 -0.00242
9 Stretch 3 10 1.10306 -0.00100
10 Stretch 4 11 1.08564 -0.00244
11 Stretch 4 12 1.10296 -0.00101
12 Stretch 4 13 1.08519 -0.00252
13 Bend 1 2 3 118.36501 0.00006
14 Bend 1 2 4 118.39237 -0.00000
15 Bend 2 1 5 111.56046 -0.00034
16 Bend 2 1 6 114.34376 0.00042
17 Bend 2 1 7 111.57152 -0.00033
18 Bend 2 3 8 111.55611 -0.00035
19 Bend 2 3 9 111.59510 -0.00034
20 Bend 2 3 10 114.34665 0.00042
21 Bend 2 4 11 111.57174 -0.00033
22 Bend 2 4 12 114.39579 0.00041
23 Bend 2 4 13 111.49692 -0.00033
24 Bend 3 2 4 118.34692 0.00001
25 Bend 5 1 6 105.68145 0.00015
26 Bend 5 1 7 107.54882 -0.00003
27 Bend 6 1 7 105.65694 0.00016
28 Bend 8 3 9 107.53067 -0.00002
29 Bend 8 3 10 105.67889 0.00016
30 Bend 9 3 10 105.65294 0.00016
31 Bend 11 4 12 105.64607 0.00015
32 Bend 11 4 13 107.58615 -0.00003
33 Bend 12 4 13 105.66861 0.00016
34 Torsion 1 2 3 8 -42.38562 -0.00018
35 Torsion 1 2 3 9 -162.69616 0.00032
36 Torsion 1 2 3 10 77.46151 0.00006
37 Torsion 1 2 4 11 42.42884 0.00014
38 Torsion 1 2 4 12 -77.42216 -0.00010
39 Torsion 1 2 4 13 162.75337 -0.00035
40 Torsion 3 2 1 5 42.41660 0.00016
41 Torsion 3 2 1 6 -77.43507 -0.00008
42 Torsion 3 2 1 7 162.73709 -0.00034
43 Torsion 3 2 4 11 -162.71504 0.00033
44 Torsion 3 2 4 12 77.43396 0.00009
45 Torsion 3 2 4 13 -42.39052 -0.00017
46 Torsion 4 2 1 5 -162.73186 0.00034
47 Torsion 4 2 1 6 77.41646 0.00009
48 Torsion 4 2 1 7 -42.41138 -0.00016
49 Torsion 4 2 3 8 162.75133 -0.00035
50 Torsion 4 2 3 9 42.44078 0.00015
51 Torsion 4 2 3 10 -77.40154 -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 Wed Jan 3 12:02:20 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:02:40 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813528291E+02 -0.59771E-05 0.10613E-03
20 -0.2813530028E+02 -0.50860E-06 0.63585E-06
30 -0.2813530271E+02 -0.14100E-06 0.27739E-07
40 -0.2813530327E+02 -0.95460E-07 0.32420E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:03:05 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813530327E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7637607006E+01 ( -0.58751E+00/electron)
hartree energy : 0.9653282456E+02 ( 0.74256E+01/electron)
exc-corr energy : -0.1035758593E+02 ( -0.79674E+00/electron)
ion-ion energy : 0.7296208482E+02 ( 0.56125E+01/ion)
kinetic (planewave) : 0.2139371582E+02 ( 0.16457E+01/electron)
V_local (planewave) : -0.2068737338E+03 ( -0.15913E+02/electron)
V_nl (planewave) : -0.1792608700E+01 ( -0.13789E+00/electron)
V_Coul (planewave) : 0.1930656491E+03 ( 0.14851E+02/electron)
V_xc. (planewave) : -0.1343062941E+02 ( -0.10331E+01/electron)
Virial Coefficient : -0.1357002359E+01
orbital energies:
0.1477289E-01 ( 0.402eV)
-0.1844345E+00 ( -5.019eV)
-0.1844545E+00 ( -5.019eV)
-0.2104181E+00 ( -5.726eV)
-0.2246297E+00 ( -6.113eV)
-0.2251158E+00 ( -6.126eV)
-0.2725198E+00 ( -7.416eV)
-0.2791936E+00 ( -7.597eV)
-0.2793930E+00 ( -7.603eV)
-0.3570797E+00 ( -9.717eV)
-0.5071188E+00 ( -13.800eV)
-0.5075123E+00 ( -13.810eV)
-0.6017064E+00 ( -16.373eV)
Total PSPW energy : -0.2813530327E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0333, 0.0175, 0.0315 )
spin down ( 0.0333, 0.0175, 0.0315 )
total ( 0.0333, 0.0175, 0.0315 )
ionic ( -0.0028, 0.0072, -0.0025 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9332, -0.2817, -0.8793 ) au
|mu| = 1.3128 au, 3.3366 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205898E+02
main loop : 0.253532E+02
epilogue : 0.318036E+01
total : 0.491233E+02
cputime/step: 0.320926E+00 ( 79 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.491550E+02 0.622215E+00 100.0 %
i/o time : 0.361846E+01 0.458032E-01 7.4 %
FFTs : 0.979284E+01 0.123960E+00 19.9 %
dot products : 0.694155E+00 0.878678E-02 1.4 %
geodesic : 0.166979E+01 0.211366E-01 3.4 %
fmf_dgemm : 0.142354E+01 0.180195E-01 2.9 %
m_diagonalize : 0.814030E-02 0.103042E-03 0.0 %
exchange correlation : 0.493353E+01 0.624498E-01 10.0 %
local pseudopotentials : 0.195104E+00 0.246967E-02 0.4 %
non-local pseudopotentials : 0.190342E+01 0.240940E-01 3.9 %
structure factors : 0.822808E-01 0.104153E-02 0.2 %
phase factors : 0.870218E-04 0.110154E-05 0.0 %
masking and packing : 0.170990E+01 0.216443E-01 3.5 %
queue fft : 0.688865E+01 0.871981E-01 14.0 %
queue fft (serial) : 0.281798E+01 0.356706E-01 5.7 %
queue fft (message passing): 0.388594E+01 0.491891E-01 7.9 %
non-local psp FFM : 0.549500E+00 0.695569E-02 1.1 %
non-local psp FMF : 0.126621E+01 0.160280E-01 2.6 %
non-local psp FFM A : 0.450461E-01 0.570204E-03 0.1 %
non-local psp FFM B : 0.406206E+00 0.514185E-02 0.8 %
>>> JOB COMPLETED AT Wed Jan 3 12:03:09 2018 <<<
Line search:
step= 1.00 grad=-1.8D-04 hess= 5.8D-05 energy= -28.135303 mode=downhill
new step= 1.51 predicted energy= -28.135318
--------
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 C 6.0000 -1.38324802 -0.44803088 0.15799271
2 C 6.0000 0.05944196 -0.15886257 0.05656208
3 C 6.0000 0.68458931 -0.18090611 -1.27878503
4 C 6.0000 0.68492968 0.66458072 1.10830594
5 H 1.0000 -1.67668742 -1.28148815 -0.48101331
6 H 1.0000 -2.03566503 0.39383366 -0.14020350
7 H 1.0000 -1.67804757 -0.69387330 1.17909037
8 H 1.0000 0.33315975 -1.02131867 -1.87855052
9 H 1.0000 1.77178227 -0.24948261 -1.21853628
10 H 1.0000 0.48179313 0.71909079 -1.88841793
11 H 1.0000 0.33455503 0.38807695 2.10364320
12 H 1.0000 0.48178414 1.74763528 1.01726356
13 H 1.0000 1.77163095 0.57317975 1.10193054
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.4302095190
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1107054108 -0.3092713567 0.1127415117
****************************************************
* *
* 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 Wed Jan 3 12:03:10 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:03:31 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813531304E+02 -0.16370E-05 0.27687E-04
20 -0.2813531767E+02 -0.14629E-06 0.16666E-06
30 -0.2813531825E+02 -0.99107E-07 0.60293E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:03:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813531825E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7632743915E+01 ( -0.58713E+00/electron)
hartree energy : 0.9653001676E+02 ( 0.74254E+01/electron)
exc-corr energy : -0.1035451895E+02 ( -0.79650E+00/electron)
ion-ion energy : 0.7295530230E+02 ( 0.56119E+01/ion)
kinetic (planewave) : 0.2138285332E+02 ( 0.16448E+01/electron)
V_local (planewave) : -0.2068601555E+03 ( -0.15912E+02/electron)
V_nl (planewave) : -0.1788816161E+01 ( -0.13760E+00/electron)
V_Coul (planewave) : 0.1930600335E+03 ( 0.14851E+02/electron)
V_xc. (planewave) : -0.1342665907E+02 ( -0.10328E+01/electron)
Virial Coefficient : -0.1356956286E+01
orbital energies:
0.1481811E-01 ( 0.403eV)
-0.1845365E+00 ( -5.022eV)
-0.1845474E+00 ( -5.022eV)
-0.2100570E+00 ( -5.716eV)
-0.2240989E+00 ( -6.098eV)
-0.2245776E+00 ( -6.111eV)
-0.2722584E+00 ( -7.409eV)
-0.2790859E+00 ( -7.594eV)
-0.2792920E+00 ( -7.600eV)
-0.3569967E+00 ( -9.714eV)
-0.5067708E+00 ( -13.790eV)
-0.5071544E+00 ( -13.800eV)
-0.6018146E+00 ( -16.376eV)
Total PSPW energy : -0.2813531825E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0337, 0.0165, 0.0319 )
spin down ( 0.0337, 0.0165, 0.0319 )
total ( 0.0337, 0.0165, 0.0319 )
ionic ( -0.0025, 0.0063, -0.0022 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9338, -0.2817, -0.8795 ) au
|mu| = 1.3133 au, 3.3380 Debye
Translation force removed: ( 0.00014 -0.00036 0.00014)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000396 -0.000405 0.000124 )
2 C ( 0.000118 -0.000255 0.000108 )
3 C ( 0.000322 -0.000320 -0.000359 )
4 C ( 0.000293 0.000050 0.000447 )
5 H ( -0.000093 0.000937 0.000039 )
6 H ( 0.000032 0.000443 -0.000149 )
7 H ( -0.000120 0.000657 -0.000602 )
8 H ( -0.000093 0.000964 0.000010 )
9 H ( -0.000612 0.000592 -0.000242 )
10 H ( -0.000191 0.000448 0.000045 )
11 H ( -0.000064 0.000645 -0.000572 )
12 H ( -0.000239 0.000276 -0.000250 )
13 H ( -0.000648 0.000618 -0.000203 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.259134E-02
|F|/nion = 0.199334E-03
max|Fatom|= 0.968754E-03 ( 0.050eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205747E+02
main loop : 0.184643E+02
epilogue : 0.134369E+01
total : 0.403827E+02
cputime/step: 0.329719E+00 ( 56 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.404138E+02 0.721675E+00 100.0 %
i/o time : 0.177884E+01 0.317650E-01 4.4 %
FFTs : 0.694419E+01 0.124003E+00 17.2 %
dot products : 0.541672E+00 0.967272E-02 1.3 %
geodesic : 0.118449E+01 0.211516E-01 2.9 %
fmf_dgemm : 0.101631E+01 0.181484E-01 2.5 %
m_diagonalize : 0.596880E-02 0.106586E-03 0.0 %
exchange correlation : 0.348598E+01 0.622497E-01 8.6 %
local pseudopotentials : 0.486604E+00 0.868936E-02 1.2 %
non-local pseudopotentials : 0.139177E+01 0.248530E-01 3.4 %
structure factors : 0.608064E-01 0.108583E-02 0.2 %
phase factors : 0.979900E-04 0.174982E-05 0.0 %
masking and packing : 0.132174E+01 0.236025E-01 3.3 %
queue fft : 0.493154E+01 0.880631E-01 12.2 %
queue fft (serial) : 0.201235E+01 0.359348E-01 5.0 %
queue fft (message passing): 0.279363E+01 0.498862E-01 6.9 %
non-local psp FFM : 0.386271E+00 0.689770E-02 1.0 %
non-local psp FMF : 0.913939E+00 0.163203E-01 2.3 %
non-local psp FFM A : 0.322664E-01 0.576185E-03 0.1 %
non-local psp FFM B : 0.292656E+00 0.522600E-02 0.7 %
>>> JOB COMPLETED AT Wed Jan 3 12:03:51 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -28.13531825 -1.3D-04 0.00055 0.00020 0.00718 0.01357 408.3
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 1.47488 -0.00001
2 Stretch 1 5 1.09045 0.00055
3 Stretch 1 6 1.10603 0.00003
4 Stretch 1 7 1.09086 0.00051
5 Stretch 2 3 1.47460 -0.00001
6 Stretch 2 4 1.47494 0.00002
7 Stretch 3 8 1.09065 0.00054
8 Stretch 3 9 1.09102 0.00050
9 Stretch 3 10 1.10579 0.00002
10 Stretch 4 11 1.09083 0.00051
11 Stretch 4 12 1.10570 0.00004
12 Stretch 4 13 1.09056 0.00054
13 Bend 1 2 3 118.29677 0.00001
14 Bend 1 2 4 118.37502 0.00003
15 Bend 2 1 5 111.88721 -0.00009
16 Bend 2 1 6 114.15603 0.00021
17 Bend 2 1 7 111.89494 -0.00011
18 Bend 2 3 8 111.89462 -0.00010
19 Bend 2 3 9 111.92478 -0.00011
20 Bend 2 3 10 114.16281 0.00022
21 Bend 2 4 11 111.89594 -0.00010
22 Bend 2 4 12 114.21914 0.00022
23 Bend 2 4 13 111.81537 -0.00010
24 Bend 3 2 4 118.31356 0.00002
25 Bend 5 1 6 105.36963 0.00001
26 Bend 5 1 7 107.67090 -0.00003
27 Bend 6 1 7 105.33695 0.00001
28 Bend 8 3 9 107.63936 -0.00003
29 Bend 8 3 10 105.36033 0.00001
30 Bend 9 3 10 105.32858 0.00002
31 Bend 11 4 12 105.33176 0.00000
32 Bend 11 4 13 107.70726 -0.00003
33 Bend 12 4 13 105.34856 0.00001
34 Torsion 1 2 3 8 -42.20163 -0.00003
35 Torsion 1 2 3 9 -163.11904 0.00016
36 Torsion 1 2 3 10 77.34924 0.00006
37 Torsion 1 2 4 11 42.29547 0.00000
38 Torsion 1 2 4 12 -77.25933 -0.00009
39 Torsion 1 2 4 13 163.22383 -0.00018
40 Torsion 3 2 1 5 42.25710 0.00002
41 Torsion 3 2 1 6 -77.29559 -0.00008
42 Torsion 3 2 1 7 163.18878 -0.00017
43 Torsion 3 2 4 11 -163.15188 0.00016
44 Torsion 3 2 4 12 77.29332 0.00007
45 Torsion 3 2 4 13 -42.22352 -0.00002
46 Torsion 4 2 1 5 -163.18596 0.00018
47 Torsion 4 2 1 6 77.26136 0.00008
48 Torsion 4 2 1 7 -42.25428 -0.00001
49 Torsion 4 2 3 8 163.22565 -0.00019
50 Torsion 4 2 3 9 42.30824 -0.00000
51 Torsion 4 2 3 10 -77.22347 -0.00010
****************************************************
* *
* 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 Wed Jan 3 12:03:51 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:04:12 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813532493E+02 -0.18164E-05 0.27491E-04
20 -0.2813533051E+02 -0.21401E-06 0.17555E-06
30 -0.2813533190E+02 -0.97026E-07 0.26450E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:04:33 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813533190E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7633695876E+01 ( -0.58721E+00/electron)
hartree energy : 0.9654646305E+02 ( 0.74267E+01/electron)
exc-corr energy : -0.1035562340E+02 ( -0.79659E+00/electron)
ion-ion energy : 0.7297235463E+02 ( 0.56133E+01/ion)
kinetic (planewave) : 0.2138685480E+02 ( 0.16451E+01/electron)
V_local (planewave) : -0.2068955378E+03 ( -0.15915E+02/electron)
V_nl (planewave) : -0.1789843179E+01 ( -0.13768E+00/electron)
V_Coul (planewave) : 0.1930929261E+03 ( 0.14853E+02/electron)
V_xc. (planewave) : -0.1342809580E+02 ( -0.10329E+01/electron)
Virial Coefficient : -0.1356934012E+01
orbital energies:
0.1487721E-01 ( 0.405eV)
-0.1846193E+00 ( -5.024eV)
-0.1846397E+00 ( -5.024eV)
-0.2102434E+00 ( -5.721eV)
-0.2239620E+00 ( -6.094eV)
-0.2244430E+00 ( -6.107eV)
-0.2722373E+00 ( -7.408eV)
-0.2791713E+00 ( -7.597eV)
-0.2793765E+00 ( -7.602eV)
-0.3570762E+00 ( -9.717eV)
-0.5068263E+00 ( -13.792eV)
-0.5072152E+00 ( -13.802eV)
-0.6019150E+00 ( -16.379eV)
Total PSPW energy : -0.2813533190E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0342, 0.0152, 0.0324 )
spin down ( 0.0342, 0.0152, 0.0324 )
total ( 0.0342, 0.0152, 0.0324 )
ionic ( -0.0020, 0.0049, -0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9360, -0.2830, -0.8813 ) au
|mu| = 1.3164 au, 3.3457 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205931E+02
main loop : 0.216101E+02
epilogue : 0.142743E+01
total : 0.436306E+02
cputime/step: 0.322539E+00 ( 67 evalulations, 30 linesearches)
Time spent doing total step percent
total time : 0.436719E+02 0.651819E+00 100.0 %
i/o time : 0.187736E+01 0.280203E-01 4.3 %
FFTs : 0.829730E+01 0.123840E+00 19.0 %
dot products : 0.583374E+00 0.870707E-02 1.3 %
geodesic : 0.143004E+01 0.213439E-01 3.3 %
fmf_dgemm : 0.122606E+01 0.182994E-01 2.8 %
m_diagonalize : 0.705408E-02 0.105285E-03 0.0 %
exchange correlation : 0.417729E+01 0.623477E-01 9.6 %
local pseudopotentials : 0.206019E+00 0.307491E-02 0.5 %
non-local pseudopotentials : 0.163388E+01 0.243863E-01 3.7 %
structure factors : 0.704011E-01 0.105076E-02 0.2 %
phase factors : 0.877380E-04 0.130952E-05 0.0 %
masking and packing : 0.155336E+01 0.231845E-01 3.6 %
queue fft : 0.590672E+01 0.881601E-01 13.5 %
queue fft (serial) : 0.240766E+01 0.359352E-01 5.5 %
queue fft (message passing): 0.334943E+01 0.499916E-01 7.7 %
non-local psp FFM : 0.466344E+00 0.696036E-02 1.1 %
non-local psp FMF : 0.109256E+01 0.163069E-01 2.5 %
non-local psp FFM A : 0.383946E-01 0.573053E-03 0.1 %
non-local psp FFM B : 0.350151E+00 0.522613E-02 0.8 %
>>> JOB COMPLETED AT Wed Jan 3 12:04:34 2018 <<<
Line search:
step= 1.00 grad=-1.5D-05 hess= 1.6D-06 energy= -28.135332 mode=restrict
new step= 4.00 predicted energy= -28.135353
--------
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 C 6.0000 -1.38011548 -0.45212389 0.15969986
2 C 6.0000 0.06293300 -0.16824881 0.05985519
3 C 6.0000 0.68582322 -0.18538321 -1.27578725
4 C 6.0000 0.68563885 0.65948466 1.10857892
5 H 1.0000 -1.68171040 -1.27832194 -0.48123991
6 H 1.0000 -2.02127527 0.39797285 -0.14138128
7 H 1.0000 -1.68337565 -0.69123510 1.17780552
8 H 1.0000 0.33332900 -1.01680028 -1.88355941
9 H 1.0000 1.77189805 -0.24738809 -1.22368127
10 H 1.0000 0.47624158 0.72097751 -1.87459687
11 H 1.0000 0.33557396 0.39357514 2.10472982
12 H 1.0000 0.47389836 1.74029772 1.00586006
13 H 1.0000 1.77115895 0.57962827 1.10299845
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.5439626862
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1916487512 -0.5270849214 0.1908915110
****************************************************
* *
* 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 Wed Jan 3 12:04:35 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:04:56 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813528451E+02 -0.15066E-04 0.24804E-03
20 -0.2813532957E+02 -0.13697E-05 0.13847E-05
30 -0.2813533709E+02 -0.45615E-06 0.15813E-06
40 -0.2813533962E+02 -0.15058E-06 0.33850E-07
50 -0.2813534066E+02 -0.99263E-07 0.61647E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:05:31 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813534066E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7642946984E+01 ( -0.58792E+00/electron)
hartree energy : 0.9658998231E+02 ( 0.74300E+01/electron)
exc-corr energy : -0.1035877973E+02 ( -0.79683E+00/electron)
ion-ion energy : 0.7302416467E+02 ( 0.56172E+01/ion)
kinetic (planewave) : 0.2139867091E+02 ( 0.16461E+01/electron)
V_local (planewave) : -0.2069966929E+03 ( -0.15923E+02/electron)
V_nl (planewave) : -0.1792685892E+01 ( -0.13790E+00/electron)
V_Coul (planewave) : 0.1931799646E+03 ( 0.14860E+02/electron)
V_xc. (planewave) : -0.1343220369E+02 ( -0.10332E+01/electron)
Virial Coefficient : -0.1357169238E+01
orbital energies:
0.1486726E-01 ( 0.405eV)
-0.1851122E+00 ( -5.037eV)
-0.1851809E+00 ( -5.039eV)
-0.2110500E+00 ( -5.743eV)
-0.2237833E+00 ( -6.090eV)
-0.2242672E+00 ( -6.103eV)
-0.2724211E+00 ( -7.413eV)
-0.2796885E+00 ( -7.611eV)
-0.2798880E+00 ( -7.616eV)
-0.3575666E+00 ( -9.730eV)
-0.5072480E+00 ( -13.803eV)
-0.5076488E+00 ( -13.814eV)
-0.6024861E+00 ( -16.395eV)
Total PSPW energy : -0.2813534066E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0358, 0.0116, 0.0340 )
spin down ( 0.0358, 0.0116, 0.0340 )
total ( 0.0358, 0.0116, 0.0340 )
ionic ( -0.0005, 0.0010, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9398, -0.2911, -0.8846 ) au
|mu| = 1.3231 au, 3.3627 Debye
Translation force removed: ( -0.00006 0.00019 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000429 0.001057 -0.000395 )
2 C ( 0.001017 -0.002753 0.000951 )
3 C ( -0.000376 0.001060 -0.000394 )
4 C ( -0.000395 0.001138 -0.000334 )
5 H ( 0.000173 -0.000661 -0.000235 )
6 H ( -0.000153 -0.000014 0.000010 )
7 H ( 0.000232 -0.000390 0.000512 )
8 H ( -0.000164 -0.000662 0.000016 )
9 H ( 0.000468 -0.000355 0.000359 )
10 H ( 0.000091 0.000028 -0.000116 )
11 H ( -0.000115 -0.000575 0.000384 )
12 H ( 0.000046 0.000083 0.000144 )
13 H ( 0.000518 -0.000470 -0.000039 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.411629E-02
|F|/nion = 0.316637E-03
max|Fatom|= 0.308498E-02 ( 0.159eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.214553E+02
main loop : 0.355321E+02
epilogue : 0.119561E+01
total : 0.581830E+02
cputime/step: 0.323019E+00 ( 110 evalulations, 49 linesearches)
Time spent doing total step percent
total time : 0.582146E+02 0.529223E+00 100.0 %
i/o time : 0.163123E+01 0.148293E-01 2.8 %
FFTs : 0.136579E+02 0.124163E+00 23.5 %
dot products : 0.105764E+01 0.961495E-02 1.8 %
geodesic : 0.234852E+01 0.213502E-01 4.0 %
fmf_dgemm : 0.199973E+01 0.181794E-01 3.4 %
m_diagonalize : 0.114107E-01 0.103734E-03 0.0 %
exchange correlation : 0.692125E+01 0.629205E-01 11.9 %
local pseudopotentials : 0.477940E+00 0.434491E-02 0.8 %
non-local pseudopotentials : 0.273933E+01 0.249030E-01 4.7 %
structure factors : 0.117406E+00 0.106733E-02 0.2 %
phase factors : 0.860691E-04 0.782446E-06 0.0 %
masking and packing : 0.224124E+01 0.203749E-01 3.8 %
queue fft : 0.965467E+01 0.877697E-01 16.6 %
queue fft (serial) : 0.385390E+01 0.350355E-01 6.6 %
queue fft (message passing): 0.555323E+01 0.504839E-01 9.5 %
non-local psp FFM : 0.786978E+00 0.715435E-02 1.4 %
non-local psp FMF : 0.179996E+01 0.163633E-01 3.1 %
non-local psp FFM A : 0.671406E-01 0.610369E-03 0.1 %
non-local psp FFM B : 0.564813E+00 0.513466E-02 1.0 %
>>> JOB COMPLETED AT Wed Jan 3 12:05:33 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -28.13534066 -2.2D-05 0.00050 0.00021 0.01012 0.02713 510.5
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 1.47409 -0.00027
2 Stretch 1 5 1.08829 -0.00050
3 Stretch 1 6 1.10653 -0.00028
4 Stretch 1 7 1.08889 -0.00042
5 Stretch 2 3 1.47385 -0.00024
6 Stretch 2 4 1.47402 -0.00037
7 Stretch 3 8 1.08853 -0.00047
8 Stretch 3 9 1.08909 -0.00042
9 Stretch 3 10 1.10634 -0.00027
10 Stretch 4 11 1.08884 -0.00043
11 Stretch 4 12 1.10614 -0.00028
12 Stretch 4 13 1.08847 -0.00047
13 Bend 1 2 3 118.22086 0.00004
14 Bend 1 2 4 118.26235 0.00001
15 Bend 2 1 5 112.18513 0.00016
16 Bend 2 1 6 113.63162 -0.00016
17 Bend 2 1 7 112.22579 0.00020
18 Bend 2 3 8 112.21033 0.00018
19 Bend 2 3 9 112.25709 0.00020
20 Bend 2 3 10 113.63527 -0.00016
21 Bend 2 4 11 112.20676 0.00018
22 Bend 2 4 12 113.68798 -0.00017
23 Bend 2 4 13 112.11487 0.00017
24 Bend 3 2 4 118.21256 0.00002
25 Bend 5 1 6 105.21332 -0.00006
26 Bend 5 1 7 107.86468 -0.00010
27 Bend 6 1 7 105.17310 -0.00008
28 Bend 8 3 9 107.82783 -0.00010
29 Bend 8 3 10 105.19990 -0.00007
30 Bend 9 3 10 105.15610 -0.00007
31 Bend 11 4 12 105.19097 -0.00006
32 Bend 11 4 13 107.90296 -0.00009
33 Bend 12 4 13 105.19558 -0.00006
34 Torsion 1 2 3 8 -42.12532 0.00015
35 Torsion 1 2 3 9 -163.75431 0.00001
36 Torsion 1 2 3 10 77.07168 0.00007
37 Torsion 1 2 4 11 42.34641 -0.00017
38 Torsion 1 2 4 12 -76.87391 -0.00011
39 Torsion 1 2 4 13 163.96685 -0.00003
40 Torsion 3 2 1 5 42.24645 -0.00016
41 Torsion 3 2 1 6 -76.94705 -0.00008
42 Torsion 3 2 1 7 163.88220 -0.00002
43 Torsion 3 2 4 11 -163.80128 0.00002
44 Torsion 3 2 4 12 76.97841 0.00008
45 Torsion 3 2 4 13 -42.18084 0.00016
46 Torsion 4 2 1 5 -163.90342 0.00003
47 Torsion 4 2 1 6 76.90307 0.00010
48 Torsion 4 2 1 7 -42.26768 0.00017
49 Torsion 4 2 3 8 164.01143 -0.00004
50 Torsion 4 2 3 9 42.38243 -0.00018
51 Torsion 4 2 3 10 -76.79157 -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 Wed Jan 3 12:05:33 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:05:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813535113E+02 -0.31274E-06 0.45104E-05
20 -0.2813535200E+02 -0.90236E-07 0.30112E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:06:05 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813535200E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7639527062E+01 ( -0.58766E+00/electron)
hartree energy : 0.9657460444E+02 ( 0.74288E+01/electron)
exc-corr energy : -0.1035706184E+02 ( -0.79670E+00/electron)
ion-ion energy : 0.7300587965E+02 ( 0.56158E+01/ion)
kinetic (planewave) : 0.2139208291E+02 ( 0.16455E+01/electron)
V_local (planewave) : -0.2069599071E+03 ( -0.15920E+02/electron)
V_nl (planewave) : -0.1790950021E+01 ( -0.13777E+00/electron)
V_Coul (planewave) : 0.1931492089E+03 ( 0.14858E+02/electron)
V_xc. (planewave) : -0.1342996168E+02 ( -0.10331E+01/electron)
Virial Coefficient : -0.1357119365E+01
orbital energies:
0.1480310E-01 ( 0.403eV)
-0.1848898E+00 ( -5.031eV)
-0.1849387E+00 ( -5.032eV)
-0.2109068E+00 ( -5.739eV)
-0.2237988E+00 ( -6.090eV)
-0.2242808E+00 ( -6.103eV)
-0.2723502E+00 ( -7.411eV)
-0.2795389E+00 ( -7.607eV)
-0.2797500E+00 ( -7.612eV)
-0.3573059E+00 ( -9.723eV)
-0.5070552E+00 ( -13.798eV)
-0.5074530E+00 ( -13.809eV)
-0.6022985E+00 ( -16.390eV)
Total PSPW energy : -0.2813535200E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0357, 0.0120, 0.0338 )
spin down ( 0.0357, 0.0120, 0.0338 )
total ( 0.0357, 0.0120, 0.0338 )
ionic ( -0.0007, 0.0014, -0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9397, -0.2906, -0.8845 ) au
|mu| = 1.3228 au, 3.3621 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205873E+02
main loop : 0.117567E+02
epilogue : 0.125842E+01
total : 0.336024E+02
cputime/step: 0.326576E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.336343E+02 0.934287E+00 100.0 %
i/o time : 0.169469E+01 0.470748E-01 5.0 %
FFTs : 0.449091E+01 0.124748E+00 13.4 %
dot products : 0.328301E+00 0.911948E-02 1.0 %
geodesic : 0.754960E+00 0.209711E-01 2.2 %
fmf_dgemm : 0.645297E+00 0.179249E-01 1.9 %
m_diagonalize : 0.399851E-02 0.111070E-03 0.0 %
exchange correlation : 0.226598E+01 0.629440E-01 6.7 %
local pseudopotentials : 0.198386E+00 0.551072E-02 0.6 %
non-local pseudopotentials : 0.887995E+00 0.246665E-01 2.6 %
structure factors : 0.387182E-01 0.107551E-02 0.1 %
phase factors : 0.848760E-04 0.235767E-05 0.0 %
masking and packing : 0.752274E+00 0.208965E-01 2.2 %
queue fft : 0.315437E+01 0.876213E-01 9.4 %
queue fft (serial) : 0.126099E+01 0.350274E-01 3.7 %
queue fft (message passing): 0.181269E+01 0.503526E-01 5.4 %
non-local psp FFM : 0.259518E+00 0.720882E-02 0.8 %
non-local psp FMF : 0.588320E+00 0.163422E-01 1.7 %
non-local psp FFM A : 0.222112E-01 0.616978E-03 0.1 %
non-local psp FFM B : 0.184758E+00 0.513217E-02 0.5 %
>>> JOB COMPLETED AT Wed Jan 3 12:06:07 2018 <<<
Line search:
step= 1.00 grad=-1.4D-05 hess= 2.9D-06 energy= -28.135352 mode=downhill
new step= 2.48 predicted energy= -28.135358
--------
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 C 6.0000 -1.38135103 -0.45084433 0.15894680
2 C 6.0000 0.06303748 -0.16856805 0.05995217
3 C 6.0000 0.68538542 -0.18394511 -1.27690697
4 C 6.0000 0.68549715 0.66153401 1.10861606
5 H 1.0000 -1.67959717 -1.27982707 -0.48252818
6 H 1.0000 -2.02495281 0.39835518 -0.14171141
7 H 1.0000 -1.68073678 -0.69183736 1.17911825
8 H 1.0000 0.33146885 -1.01861040 -1.88195280
9 H 1.0000 1.77237621 -0.24840283 -1.22071647
10 H 1.0000 0.47734013 0.72205954 -1.87784376
11 H 1.0000 0.33450010 0.39128375 2.10470344
12 H 1.0000 0.47491029 1.74340688 1.00814286
13 H 1.0000 1.77214034 0.57783063 1.10146182
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.4661155752
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1754860815 -0.4850596269 0.1744636022
****************************************************
* *
* 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 Wed Jan 3 12:06:07 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:06:27 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813535437E+02 -0.67421E-06 0.98992E-05
20 -0.2813535688E+02 -0.12310E-06 0.10354E-06
30 -0.2813535729E+02 -0.93015E-07 0.89567E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:06:45 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813535729E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7628668880E+01 ( -0.58682E+00/electron)
hartree energy : 0.9655779496E+02 ( 0.74275E+01/electron)
exc-corr energy : -0.1035490416E+02 ( -0.79653E+00/electron)
ion-ion energy : 0.7297886564E+02 ( 0.56138E+01/ion)
kinetic (planewave) : 0.2138280898E+02 ( 0.16448E+01/electron)
V_local (planewave) : -0.2069114522E+03 ( -0.15916E+02/electron)
V_nl (planewave) : -0.1788470460E+01 ( -0.13757E+00/electron)
V_Coul (planewave) : 0.1931155899E+03 ( 0.14855E+02/electron)
V_xc. (planewave) : -0.1342714508E+02 ( -0.10329E+01/electron)
Virial Coefficient : -0.1356766451E+01
orbital energies:
0.1489124E-01 ( 0.405eV)
-0.1843290E+00 ( -5.016eV)
-0.1843451E+00 ( -5.016eV)
-0.2104691E+00 ( -5.727eV)
-0.2236118E+00 ( -6.085eV)
-0.2240875E+00 ( -6.098eV)
-0.2720232E+00 ( -7.402eV)
-0.2790914E+00 ( -7.595eV)
-0.2793171E+00 ( -7.601eV)
-0.3566889E+00 ( -9.706eV)
-0.5065451E+00 ( -13.784eV)
-0.5069339E+00 ( -13.794eV)
-0.6017838E+00 ( -16.375eV)
Total PSPW energy : -0.2813535729E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0354, 0.0125, 0.0335 )
spin down ( 0.0354, 0.0125, 0.0335 )
total ( 0.0354, 0.0125, 0.0335 )
ionic ( -0.0009, 0.0020, -0.0007 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9379, -0.2885, -0.8830 ) au
|mu| = 1.3201 au, 3.3551 Debye
Translation force removed: ( 0.00001 -0.00003 0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000177 0.000352 -0.000142 )
2 C ( 0.000465 -0.001182 0.000470 )
3 C ( -0.000118 0.000359 -0.000172 )
4 C ( -0.000155 0.000415 -0.000148 )
5 H ( 0.000023 0.000294 0.000247 )
6 H ( 0.000112 -0.000144 0.000066 )
7 H ( -0.000020 0.000026 -0.000347 )
8 H ( 0.000171 0.000332 0.000116 )
9 H ( -0.000306 -0.000019 -0.000129 )
10 H ( 0.000075 -0.000121 0.000120 )
11 H ( 0.000184 0.000103 -0.000246 )
12 H ( 0.000017 -0.000205 0.000041 )
13 H ( -0.000348 0.000072 0.000080 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.181374E-02
|F|/nion = 0.139518E-03
max|Fatom|= 0.135493E-02 ( 0.070eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205837E+02
main loop : 0.177931E+02
epilogue : 0.139694E+01
total : 0.397737E+02
cputime/step: 0.329501E+00 ( 54 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.398059E+02 0.737146E+00 100.0 %
i/o time : 0.183145E+01 0.339158E-01 4.6 %
FFTs : 0.671594E+01 0.124369E+00 16.9 %
dot products : 0.555762E+00 0.102919E-01 1.4 %
geodesic : 0.113757E+01 0.210660E-01 2.9 %
fmf_dgemm : 0.970726E+00 0.179764E-01 2.4 %
m_diagonalize : 0.587343E-02 0.108767E-03 0.0 %
exchange correlation : 0.339273E+01 0.628283E-01 8.5 %
local pseudopotentials : 0.479740E+00 0.888407E-02 1.2 %
non-local pseudopotentials : 0.136013E+01 0.251877E-01 3.4 %
structure factors : 0.592887E-01 0.109794E-02 0.1 %
phase factors : 0.839223E-04 0.155412E-05 0.0 %
masking and packing : 0.113383E+01 0.209968E-01 2.8 %
queue fft : 0.471831E+01 0.873761E-01 11.9 %
queue fft (serial) : 0.189247E+01 0.350457E-01 4.8 %
queue fft (message passing): 0.270520E+01 0.500963E-01 6.8 %
non-local psp FFM : 0.388729E+00 0.719868E-02 1.0 %
non-local psp FMF : 0.882269E+00 0.163383E-01 2.2 %
non-local psp FFM A : 0.328746E-01 0.608789E-03 0.1 %
non-local psp FFM B : 0.278286E+00 0.515345E-02 0.7 %
>>> JOB COMPLETED AT Wed Jan 3 12:06:46 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -28.13535729 -1.7D-05 0.00037 0.00014 0.00308 0.00695 585.3
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 1.47504 0.00006
2 Stretch 1 5 1.08980 0.00037
3 Stretch 1 6 1.10714 0.00022
4 Stretch 1 7 1.09016 0.00031
5 Stretch 2 3 1.47470 0.00003
6 Stretch 2 4 1.47520 0.00013
7 Stretch 3 8 1.08996 0.00035
8 Stretch 3 9 1.09035 0.00031
9 Stretch 3 10 1.10691 0.00021
10 Stretch 4 11 1.09015 0.00031
11 Stretch 4 12 1.10675 0.00022
12 Stretch 4 13 1.08989 0.00034
13 Bend 1 2 3 118.17016 0.00000
14 Bend 1 2 4 118.23941 0.00004
15 Bend 2 1 5 111.96566 -0.00004
16 Bend 2 1 6 113.84293 0.00001
17 Bend 2 1 7 111.96415 -0.00007
18 Bend 2 3 8 111.97343 -0.00005
19 Bend 2 3 9 112.00054 -0.00007
20 Bend 2 3 10 113.84707 0.00001
21 Bend 2 4 11 111.97332 -0.00005
22 Bend 2 4 12 113.90596 0.00002
23 Bend 2 4 13 111.88911 -0.00005
24 Bend 3 2 4 118.17811 0.00003
25 Bend 5 1 6 105.33830 0.00002
26 Bend 5 1 7 107.90952 0.00007
27 Bend 6 1 7 105.31001 0.00003
28 Bend 8 3 9 107.88119 0.00007
29 Bend 8 3 10 105.33087 0.00002
30 Bend 9 3 10 105.29191 0.00003
31 Bend 11 4 12 105.30852 0.00002
32 Bend 11 4 13 107.93710 0.00006
33 Bend 12 4 13 105.31867 0.00001
34 Torsion 1 2 3 8 -42.37910 0.00006
35 Torsion 1 2 3 9 -163.71963 0.00006
36 Torsion 1 2 3 10 76.96610 0.00006
37 Torsion 1 2 4 11 42.63007 -0.00009
38 Torsion 1 2 4 12 -76.72781 -0.00008
39 Torsion 1 2 4 13 163.96295 -0.00008
40 Torsion 3 2 1 5 42.51461 -0.00008
41 Torsion 3 2 1 6 -76.83162 -0.00008
42 Torsion 3 2 1 7 163.86014 -0.00007
43 Torsion 3 2 4 11 -163.77960 0.00006
44 Torsion 3 2 4 12 76.86253 0.00007
45 Torsion 3 2 4 13 -42.44671 0.00007
46 Torsion 4 2 1 5 -163.89293 0.00008
47 Torsion 4 2 1 6 76.76083 0.00008
48 Torsion 4 2 1 7 -42.54741 0.00008
49 Torsion 4 2 3 8 164.01213 -0.00009
50 Torsion 4 2 3 9 42.67159 -0.00010
51 Torsion 4 2 3 10 -76.64267 -0.00009
****************************************************
* *
* 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 Wed Jan 3 12:06:48 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:07:09 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813535742E+02 -0.35546E-05 0.56322E-04
20 -0.2813536846E+02 -0.33766E-06 0.31609E-06
30 -0.2813537050E+02 -0.15082E-06 0.27513E-07
40 -0.2813537144E+02 -0.99825E-07 0.96131E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:07:35 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813537144E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7621479675E+01 ( -0.58627E+00/electron)
hartree energy : 0.9658044823E+02 ( 0.74293E+01/electron)
exc-corr energy : -0.1035592114E+02 ( -0.79661E+00/electron)
ion-ion energy : 0.7299401202E+02 ( 0.56149E+01/ion)
kinetic (planewave) : 0.2138519456E+02 ( 0.16450E+01/electron)
V_local (planewave) : -0.2069501756E+03 ( -0.15919E+02/electron)
V_nl (planewave) : -0.1788929521E+01 ( -0.13761E+00/electron)
V_Coul (planewave) : 0.1931608965E+03 ( 0.14859E+02/electron)
V_xc. (planewave) : -0.1342846558E+02 ( -0.10330E+01/electron)
Virial Coefficient : -0.1356390476E+01
orbital energies:
0.1506620E-01 ( 0.410eV)
-0.1839649E+00 ( -5.006eV)
-0.1840014E+00 ( -5.007eV)
-0.2103558E+00 ( -5.724eV)
-0.2232363E+00 ( -6.075eV)
-0.2237155E+00 ( -6.088eV)
-0.2717225E+00 ( -7.394eV)
-0.2788623E+00 ( -7.588eV)
-0.2790893E+00 ( -7.594eV)
-0.3564033E+00 ( -9.698eV)
-0.5062568E+00 ( -13.776eV)
-0.5066530E+00 ( -13.787eV)
-0.6015450E+00 ( -16.369eV)
Total PSPW energy : -0.2813537144E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0359, 0.0108, 0.0340 )
spin down ( 0.0359, 0.0108, 0.0340 )
total ( 0.0359, 0.0108, 0.0340 )
ionic ( -0.0003, 0.0004, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9360, -0.2889, -0.8814 ) au
|mu| = 1.3177 au, 3.3491 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.206380E+02
main loop : 0.269942E+02
epilogue : 0.131075E+01
total : 0.489430E+02
cputime/step: 0.321359E+00 ( 84 evalulations, 38 linesearches)
Time spent doing total step percent
total time : 0.489751E+02 0.583037E+00 100.0 %
i/o time : 0.175763E+01 0.209242E-01 3.6 %
FFTs : 0.104330E+02 0.124202E+00 21.3 %
dot products : 0.771815E+00 0.918828E-02 1.6 %
geodesic : 0.182084E+01 0.216767E-01 3.7 %
fmf_dgemm : 0.154153E+01 0.183515E-01 3.1 %
m_diagonalize : 0.880073E-02 0.104771E-03 0.0 %
exchange correlation : 0.528190E+01 0.628798E-01 10.8 %
local pseudopotentials : 0.194583E+00 0.231646E-02 0.4 %
non-local pseudopotentials : 0.206833E+01 0.246230E-01 4.2 %
structure factors : 0.885103E-01 0.105369E-02 0.2 %
phase factors : 0.898838E-04 0.107005E-05 0.0 %
masking and packing : 0.171312E+01 0.203943E-01 3.5 %
queue fft : 0.735698E+01 0.875831E-01 15.0 %
queue fft (serial) : 0.294354E+01 0.350421E-01 6.0 %
queue fft (message passing): 0.422437E+01 0.502901E-01 8.6 %
non-local psp FFM : 0.601826E+00 0.716460E-02 1.2 %
non-local psp FMF : 0.137262E+01 0.163407E-01 2.8 %
non-local psp FFM A : 0.511563E-01 0.609003E-03 0.1 %
non-local psp FFM B : 0.431843E+00 0.514099E-02 0.9 %
>>> JOB COMPLETED AT Wed Jan 3 12:07:37 2018 <<<
Line search:
step= 1.00 grad=-1.3D-05 hess=-1.3D-06 energy= -28.135371 mode=negative
new step= 2.00 predicted energy= -28.135388
--------
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 C 6.0000 -1.37967869 -0.45252678 0.15966497
2 C 6.0000 0.06627129 -0.17732758 0.06299039
3 C 6.0000 0.68584113 -0.18588823 -1.27526953
4 C 6.0000 0.68549787 0.65936447 1.10833834
5 H 1.0000 -1.68189240 -1.27808867 -0.48295729
6 H 1.0000 -2.01674102 0.40164474 -0.14251724
7 H 1.0000 -1.68292490 -0.69044567 1.17858997
8 H 1.0000 0.33059156 -1.01585410 -1.88449277
9 H 1.0000 1.77239574 -0.24815600 -1.22277299
10 H 1.0000 0.47458095 0.72428176 -1.86963295
11 H 1.0000 0.33499240 0.39385139 2.10504062
12 H 1.0000 0.46929715 1.73991519 1.00115381
13 H 1.0000 1.77178710 0.58166432 1.10114648
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.5136400827
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2261552972 -0.6225810251 0.2228037237
****************************************************
* *
* 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 Wed Jan 3 12:07:37 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:07:58 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813537007E+02 -0.34340E-05 0.56237E-04
20 -0.2813538058E+02 -0.31389E-06 0.29909E-06
30 -0.2813538272E+02 -0.17547E-06 0.31642E-07
40 -0.2813538403E+02 -0.10222E-06 0.14852E-07
50 -0.2813538413E+02 -0.99199E-07 0.99006E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:08:27 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813538413E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7617365153E+01 ( -0.58595E+00/electron)
hartree energy : 0.9659963050E+02 ( 0.74307E+01/electron)
exc-corr energy : -0.1035680545E+02 ( -0.79668E+00/electron)
ion-ion energy : 0.7300880539E+02 ( 0.56161E+01/ion)
kinetic (planewave) : 0.2138728178E+02 ( 0.16452E+01/electron)
V_local (planewave) : -0.2069850565E+03 ( -0.15922E+02/electron)
V_nl (planewave) : -0.1789239873E+01 ( -0.13763E+00/electron)
V_Coul (planewave) : 0.1931992610E+03 ( 0.14861E+02/electron)
V_xc. (planewave) : -0.1342961158E+02 ( -0.10330E+01/electron)
Virial Coefficient : -0.1356163314E+01
orbital energies:
0.1513658E-01 ( 0.412eV)
-0.1837228E+00 ( -4.999eV)
-0.1837815E+00 ( -5.001eV)
-0.2103570E+00 ( -5.724eV)
-0.2229745E+00 ( -6.067eV)
-0.2234572E+00 ( -6.081eV)
-0.2715415E+00 ( -7.389eV)
-0.2787523E+00 ( -7.585eV)
-0.2789805E+00 ( -7.592eV)
-0.3562427E+00 ( -9.694eV)
-0.5060857E+00 ( -13.771eV)
-0.5064893E+00 ( -13.782eV)
-0.6014342E+00 ( -16.366eV)
Total PSPW energy : -0.2813538413E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0365, 0.0093, 0.0346 )
spin down ( 0.0365, 0.0093, 0.0346 )
total ( 0.0365, 0.0093, 0.0346 )
ionic ( 0.0003, -0.0013, 0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.9343, -0.2927, -0.8798 ) au
|mu| = 1.3163 au, 3.3455 Debye
Translation force removed: ( -0.00006 0.00016 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000009 0.000763 -0.000301 )
2 C ( 0.000621 -0.001635 0.000625 )
3 C ( -0.000380 0.000718 -0.000025 )
4 C ( -0.000399 0.000580 -0.000474 )
5 H ( -0.000001 -0.000259 0.000186 )
6 H ( 0.000190 -0.000291 0.000127 )
7 H ( -0.000025 -0.000353 0.000047 )
8 H ( 0.000221 -0.000218 0.000025 )
9 H ( 0.000118 -0.000336 -0.000033 )
10 H ( 0.000115 -0.000280 0.000198 )
11 H ( 0.000225 -0.000233 0.000164 )
12 H ( 0.000073 -0.000360 0.000092 )
13 H ( 0.000081 -0.000227 0.000242 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.257288E-02
|F|/nion = 0.197914E-03
max|Fatom|= 0.185771E-02 ( 0.096eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205816E+02
main loop : 0.301132E+02
epilogue : 0.133677E+01
total : 0.520315E+02
cputime/step: 0.323798E+00 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.520628E+02 0.559816E+00 100.0 %
i/o time : 0.176896E+01 0.190211E-01 3.4 %
FFTs : 0.115658E+02 0.124363E+00 22.2 %
dot products : 0.900276E+00 0.968039E-02 1.7 %
geodesic : 0.195795E+01 0.210533E-01 3.8 %
fmf_dgemm : 0.166821E+01 0.179377E-01 3.2 %
m_diagonalize : 0.946282E-02 0.101751E-03 0.0 %
exchange correlation : 0.585908E+01 0.630008E-01 11.3 %
local pseudopotentials : 0.479181E+00 0.515248E-02 0.9 %
non-local pseudopotentials : 0.231438E+01 0.248858E-01 4.4 %
structure factors : 0.995882E-01 0.107084E-02 0.2 %
phase factors : 0.848760E-04 0.912645E-06 0.0 %
masking and packing : 0.189051E+01 0.203281E-01 3.6 %
queue fft : 0.813629E+01 0.874869E-01 15.6 %
queue fft (serial) : 0.325446E+01 0.349942E-01 6.3 %
queue fft (message passing): 0.467560E+01 0.502753E-01 9.0 %
non-local psp FFM : 0.663058E+00 0.712965E-02 1.3 %
non-local psp FMF : 0.151883E+01 0.163315E-01 2.9 %
non-local psp FFM A : 0.570611E-01 0.613560E-03 0.1 %
non-local psp FFM B : 0.479023E+00 0.515079E-02 0.9 %
>>> JOB COMPLETED AT Wed Jan 3 12:08:29 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -28.13538413 -2.7D-05 0.00019 0.00008 0.00623 0.01657 686.6
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 1.47508 0.00001
2 Stretch 1 5 1.08897 -0.00001
3 Stretch 1 6 1.10760 0.00019
4 Stretch 1 7 1.08939 -0.00005
5 Stretch 2 3 1.47475 -0.00001
6 Stretch 2 4 1.47521 0.00005
7 Stretch 3 8 1.08913 -0.00002
8 Stretch 3 9 1.08960 -0.00006
9 Stretch 3 10 1.10739 0.00018
10 Stretch 4 11 1.08939 -0.00004
11 Stretch 4 12 1.10717 0.00019
12 Stretch 4 13 1.08909 -0.00002
13 Bend 1 2 3 118.04817 0.00001
14 Bend 1 2 4 118.08877 0.00004
15 Bend 2 1 5 112.01232 -0.00005
16 Bend 2 1 6 113.70693 0.00001
17 Bend 2 1 7 112.01883 -0.00005
18 Bend 2 3 8 112.02361 -0.00005
19 Bend 2 3 9 112.05864 -0.00005
20 Bend 2 3 10 113.71160 0.00001
21 Bend 2 4 11 112.02630 -0.00005
22 Bend 2 4 12 113.76368 0.00002
23 Bend 2 4 13 111.93363 -0.00005
24 Bend 3 2 4 118.03253 0.00003
25 Bend 5 1 6 105.30919 -0.00001
26 Bend 5 1 7 108.00670 0.00011
27 Bend 6 1 7 105.27770 -0.00000
28 Bend 8 3 9 107.97891 0.00011
29 Bend 8 3 10 105.30030 -0.00001
30 Bend 9 3 10 105.25222 -0.00001
31 Bend 11 4 12 105.28449 -0.00001
32 Bend 11 4 13 108.03341 0.00011
33 Bend 12 4 13 105.29337 -0.00001
34 Torsion 1 2 3 8 -42.66881 0.00011
35 Torsion 1 2 3 9 -164.21421 0.00004
36 Torsion 1 2 3 10 76.57703 0.00008
37 Torsion 1 2 4 11 43.07347 -0.00012
38 Torsion 1 2 4 12 -76.19071 -0.00009
39 Torsion 1 2 4 13 164.60124 -0.00006
40 Torsion 3 2 1 5 42.88221 -0.00012
41 Torsion 3 2 1 6 -76.36364 -0.00008
42 Torsion 3 2 1 7 164.42676 -0.00005
43 Torsion 3 2 4 11 -164.30454 0.00004
44 Torsion 3 2 4 12 76.43128 0.00008
45 Torsion 3 2 4 13 -42.77677 0.00011
46 Torsion 4 2 1 5 -164.50012 0.00006
47 Torsion 4 2 1 6 76.25403 0.00009
48 Torsion 4 2 1 7 -42.95557 0.00012
49 Torsion 4 2 3 8 164.69800 -0.00006
50 Torsion 4 2 3 9 43.15259 -0.00013
51 Torsion 4 2 3 10 -76.05617 -0.00010
Restricting large step in mode 1 eval= 2.1D-04 step= 1.6D+00 new= 3.0D-01
****************************************************
* *
* 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 Wed Jan 3 12:08:29 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:08:50 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813459543E+02 -0.22076E-03 0.37495E-02
20 -0.2813527690E+02 -0.19592E-04 0.18966E-04
30 -0.2813537972E+02 -0.61483E-05 0.14237E-05
40 -0.2813541462E+02 -0.21185E-05 0.37110E-06
50 -0.2813542902E+02 -0.10700E-05 0.88262E-07
60 -0.2813543682E+02 -0.56224E-06 0.76563E-07
70 -0.2813544111E+02 -0.37321E-06 0.28171E-07
80 -0.2813544457E+02 -0.35087E-06 0.30114E-07
90 -0.2813544823E+02 -0.34821E-06 0.61323E-07
100 -0.2813545068E+02 -0.15889E-06 0.40349E-07
110 -0.2813545128E+02 -0.97477E-07 0.30823E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:10:05 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813545128E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7568570870E+01 ( -0.58220E+00/electron)
hartree energy : 0.9673998037E+02 ( 0.74415E+01/electron)
exc-corr energy : -0.1036171805E+02 ( -0.79706E+00/electron)
ion-ion energy : 0.7309886986E+02 ( 0.56230E+01/ion)
kinetic (planewave) : 0.2139281812E+02 ( 0.16456E+01/electron)
V_local (planewave) : -0.2072168506E+03 ( -0.15940E+02/electron)
V_nl (planewave) : -0.1788550993E+01 ( -0.13758E+00/electron)
V_Coul (planewave) : 0.1934799607E+03 ( 0.14883E+02/electron)
V_xc. (planewave) : -0.1343594815E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1353790269E+01
orbital energies:
0.1580039E-01 ( 0.430eV)
-0.1810465E+00 ( -4.927eV)
-0.1812877E+00 ( -4.933eV)
-0.2094475E+00 ( -5.699eV)
-0.2205411E+00 ( -6.001eV)
-0.2210598E+00 ( -6.015eV)
-0.2697248E+00 ( -7.340eV)
-0.2770456E+00 ( -7.539eV)
-0.2772712E+00 ( -7.545eV)
-0.3543749E+00 ( -9.643eV)
-0.5039706E+00 ( -13.714eV)
-0.5044386E+00 ( -13.727eV)
-0.5998775E+00 ( -16.324eV)
Total PSPW energy : -0.2813545128E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0398, -0.0029, 0.0378 )
spin down ( 0.0398, -0.0029, 0.0378 )
total ( 0.0398, -0.0029, 0.0378 )
ionic ( 0.0051, -0.0142, 0.0050 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8943, -0.3150, -0.8462 ) au
|mu| = 1.2709 au, 3.2300 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205831E+02
main loop : 0.750845E+02
epilogue : 0.266114E+01
total : 0.983287E+02
cputime/step: 0.318155E+00 ( 236 evalulations, 105 linesearches)
Time spent doing total step percent
total time : 0.983606E+02 0.416782E+00 100.0 %
i/o time : 0.309586E+01 0.131181E-01 3.1 %
FFTs : 0.292273E+02 0.123844E+00 29.7 %
dot products : 0.217816E+01 0.922949E-02 2.2 %
geodesic : 0.511160E+01 0.216593E-01 5.2 %
fmf_dgemm : 0.429226E+01 0.181875E-01 4.4 %
m_diagonalize : 0.236983E-01 0.100416E-03 0.0 %
exchange correlation : 0.148261E+02 0.628223E-01 15.1 %
local pseudopotentials : 0.194997E+00 0.826259E-03 0.2 %
non-local pseudopotentials : 0.580480E+01 0.245966E-01 5.9 %
structure factors : 0.245059E+00 0.103838E-02 0.2 %
phase factors : 0.913143E-04 0.386925E-06 0.0 %
masking and packing : 0.480204E+01 0.203476E-01 4.9 %
queue fft : 0.206566E+02 0.875279E-01 21.0 %
queue fft (serial) : 0.826992E+01 0.350420E-01 8.4 %
queue fft (message passing): 0.118571E+02 0.502421E-01 12.1 %
non-local psp FFM : 0.168378E+01 0.713468E-02 1.7 %
non-local psp FMF : 0.385767E+01 0.163461E-01 3.9 %
non-local psp FFM A : 0.143737E+00 0.609056E-03 0.1 %
non-local psp FFM B : 0.121308E+01 0.514019E-02 1.2 %
>>> JOB COMPLETED AT Wed Jan 3 12:10:07 2018 <<<
Line search:
step= 1.00 grad=-1.0D-04 hess= 3.5D-05 energy= -28.135451 mode=downhill
new step= 1.46 predicted energy= -28.135459
--------
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 C 6.0000 -1.37026524 -0.46126773 0.16344667
2 C 6.0000 0.08583231 -0.23044278 0.08129259
3 C 6.0000 0.68812509 -0.19617863 -1.26609919
4 C 6.0000 0.68497781 0.64776089 1.10614207
5 H 1.0000 -1.69617063 -1.26891116 -0.48515816
6 H 1.0000 -1.96768934 0.42238839 -0.14742661
7 H 1.0000 -1.69605938 -0.68343674 1.17597109
8 H 1.0000 0.32608878 -1.00051522 -1.90002555
9 H 1.0000 1.77332736 -0.24786141 -1.23520121
10 H 1.0000 0.45775556 0.73854644 -1.82058778
11 H 1.0000 0.33857457 0.40858676 2.10790414
12 H 1.0000 0.43516485 1.71977258 0.95886297
13 H 1.0000 1.77035646 0.60399347 1.10016078
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.7051275100
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5165906111 -1.4139050476 0.4973617737
****************************************************
* *
* 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 Wed Jan 3 12:10:07 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:10:28 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813527624E+02 -0.47400E-04 0.80175E-03
20 -0.2813542233E+02 -0.42107E-05 0.40540E-05
30 -0.2813544412E+02 -0.12579E-05 0.30772E-06
40 -0.2813545107E+02 -0.40755E-06 0.72839E-07
50 -0.2813545373E+02 -0.18693E-06 0.15170E-07
60 -0.2813545507E+02 -0.98187E-07 0.12713E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:11:12 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813545507E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7541853191E+01 ( -0.58014E+00/electron)
hartree energy : 0.9680047071E+02 ( 0.74462E+01/electron)
exc-corr energy : -0.1036258042E+02 ( -0.79712E+00/electron)
ion-ion energy : 0.7313239529E+02 ( 0.56256E+01/ion)
kinetic (planewave) : 0.2139164000E+02 ( 0.16455E+01/electron)
V_local (planewave) : -0.2073098821E+03 ( -0.15947E+02/electron)
V_nl (planewave) : -0.1787498497E+01 ( -0.13750E+00/electron)
V_Coul (planewave) : 0.1936009414E+03 ( 0.14892E+02/electron)
V_xc. (planewave) : -0.1343705396E+02 ( -0.10336E+01/electron)
Virial Coefficient : -0.1352560776E+01
orbital energies:
0.1612656E-01 ( 0.439eV)
-0.1796482E+00 ( -4.889eV)
-0.1799791E+00 ( -4.898eV)
-0.2088410E+00 ( -5.683eV)
-0.2192309E+00 ( -5.966eV)
-0.2197720E+00 ( -5.980eV)
-0.2687346E+00 ( -7.313eV)
-0.2760780E+00 ( -7.513eV)
-0.2762998E+00 ( -7.519eV)
-0.3533922E+00 ( -9.616eV)
-0.5027926E+00 ( -13.682eV)
-0.5032996E+00 ( -13.696eV)
-0.5989850E+00 ( -16.299eV)
Total PSPW energy : -0.2813545507E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0412, -0.0090, 0.0391 )
spin down ( 0.0412, -0.0090, 0.0391 )
total ( 0.0412, -0.0090, 0.0391 )
ionic ( 0.0073, -0.0203, 0.0071 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8741, -0.3140, -0.8257 ) au
|mu| = 1.2427 au, 3.1585 Debye
Translation force removed: ( -0.00040 0.00102 -0.00038)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000443 0.002144 -0.000836 )
2 C ( 0.000912 -0.002545 0.000948 )
3 C ( -0.001262 0.001921 0.000334 )
4 C ( -0.001107 0.001180 -0.001457 )
5 H ( 0.000091 -0.002333 0.000138 )
6 H ( 0.000771 -0.001559 0.000603 )
7 H ( 0.000182 -0.001879 0.001290 )
8 H ( 0.000536 -0.002209 -0.000013 )
9 H ( 0.001461 -0.001723 0.000424 )
10 H ( 0.000538 -0.001624 0.000768 )
11 H ( 0.000508 -0.001634 0.001487 )
12 H ( 0.000547 -0.001709 0.000528 )
13 H ( 0.001450 -0.001526 0.000842 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.810351E-02
|F|/nion = 0.623347E-03
max|Fatom|= 0.286444E-02 ( 0.147eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205755E+02
main loop : 0.440613E+02
epilogue : 0.131925E+01
total : 0.659561E+02
cputime/step: 0.331288E+00 ( 133 evalulations, 60 linesearches)
Time spent doing total step percent
total time : 0.659875E+02 0.496146E+00 100.0 %
i/o time : 0.175456E+01 0.131922E-01 2.7 %
FFTs : 0.168297E+02 0.126539E+00 25.5 %
dot products : 0.135047E+01 0.101539E-01 2.0 %
geodesic : 0.297332E+01 0.223558E-01 4.5 %
fmf_dgemm : 0.245653E+01 0.184701E-01 3.7 %
m_diagonalize : 0.135336E-01 0.101756E-03 0.0 %
exchange correlation : 0.863972E+01 0.649603E-01 13.1 %
local pseudopotentials : 0.479364E+00 0.360424E-02 0.7 %
non-local pseudopotentials : 0.327368E+01 0.246142E-01 5.0 %
structure factors : 0.139419E+00 0.104826E-02 0.2 %
phase factors : 0.863065E-04 0.648921E-06 0.0 %
masking and packing : 0.312672E+01 0.235092E-01 4.7 %
queue fft : 0.121140E+02 0.910826E-01 18.4 %
queue fft (serial) : 0.478221E+01 0.359564E-01 7.2 %
queue fft (message passing): 0.703502E+01 0.528949E-01 10.7 %
non-local psp FFM : 0.926122E+00 0.696333E-02 1.4 %
non-local psp FMF : 0.217050E+01 0.163195E-01 3.3 %
non-local psp FFM A : 0.765062E-01 0.575234E-03 0.1 %
non-local psp FFM B : 0.693723E+00 0.521596E-02 1.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:11:13 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -28.13545507 -7.1D-05 0.00120 0.00043 0.03823 0.10159 851.1
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 1.47657 0.00004
2 Stretch 1 5 1.08591 -0.00120
3 Stretch 1 6 1.11104 0.00069
4 Stretch 1 7 1.08660 -0.00108
5 Stretch 2 3 1.47628 0.00007
6 Stretch 2 4 1.47666 -0.00011
7 Stretch 3 8 1.08623 -0.00106
8 Stretch 3 9 1.08687 -0.00110
9 Stretch 3 10 1.11096 0.00071
10 Stretch 4 11 1.08661 -0.00110
11 Stretch 4 12 1.11054 0.00069
12 Stretch 4 13 1.08628 -0.00108
13 Bend 1 2 3 117.17658 0.00007
14 Bend 1 2 4 117.03106 -0.00003
15 Bend 2 1 5 112.27159 0.00003
16 Bend 2 1 6 112.97706 -0.00012
17 Bend 2 1 7 112.30146 0.00010
18 Bend 2 3 8 112.30192 0.00006
19 Bend 2 3 9 112.35252 0.00008
20 Bend 2 3 10 112.98319 -0.00011
21 Bend 2 4 11 112.30793 0.00003
22 Bend 2 4 12 113.00273 -0.00013
23 Bend 2 4 13 112.18657 0.00003
24 Bend 3 2 4 117.00704 0.00001
25 Bend 5 1 6 105.24995 -0.00012
26 Bend 5 1 7 108.33181 0.00022
27 Bend 6 1 7 105.19610 -0.00012
28 Bend 8 3 9 108.31038 0.00022
29 Bend 8 3 10 105.22595 -0.00013
30 Bend 9 3 10 105.14359 -0.00013
31 Bend 11 4 12 105.24962 -0.00008
32 Bend 11 4 13 108.34487 0.00024
33 Bend 12 4 13 105.24361 -0.00009
34 Torsion 1 2 3 8 -44.67446 0.00024
35 Torsion 1 2 3 9 -167.07360 -0.00015
36 Torsion 1 2 3 10 74.16127 0.00003
37 Torsion 1 2 4 11 45.98812 -0.00023
38 Torsion 1 2 4 12 -72.89623 -0.00006
39 Torsion 1 2 4 13 168.31335 0.00013
40 Torsion 3 2 1 5 45.35075 -0.00023
41 Torsion 3 2 1 6 -73.49018 -0.00002
42 Torsion 3 2 1 7 167.71732 0.00015
43 Torsion 3 2 4 11 -167.33890 -0.00012
44 Torsion 3 2 4 12 73.77675 0.00005
45 Torsion 3 2 4 13 -45.01367 0.00024
46 Torsion 4 2 1 5 -168.03337 -0.00015
47 Torsion 4 2 1 6 73.12571 0.00006
48 Torsion 4 2 1 7 -45.66679 0.00023
49 Torsion 4 2 3 8 168.70158 0.00017
50 Torsion 4 2 3 9 46.30245 -0.00022
51 Torsion 4 2 3 10 -72.46269 -0.00003
****************************************************
* *
* 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 Wed Jan 3 12:11:14 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:11:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813547957E+02 -0.79470E-06 0.16318E-04
20 -0.2813548216E+02 -0.10356E-06 0.11399E-06
30 -0.2813548225E+02 -0.89340E-07 0.38694E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:11:50 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813548225E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7538697302E+01 ( -0.57990E+00/electron)
hartree energy : 0.9679003163E+02 ( 0.74454E+01/electron)
exc-corr energy : -0.1036221530E+02 ( -0.79709E+00/electron)
ion-ion energy : 0.7311889270E+02 ( 0.56245E+01/ion)
kinetic (planewave) : 0.2138971772E+02 ( 0.16454E+01/electron)
V_local (planewave) : -0.2072848360E+03 ( -0.15945E+02/electron)
V_nl (planewave) : -0.1787072960E+01 ( -0.13747E+00/electron)
V_Coul (planewave) : 0.1935800633E+03 ( 0.14891E+02/electron)
V_xc. (planewave) : -0.1343656928E+02 ( -0.10336E+01/electron)
Virial Coefficient : -0.1352444918E+01
orbital energies:
0.1606175E-01 ( 0.437eV)
-0.1793181E+00 ( -4.880eV)
-0.1796055E+00 ( -4.887eV)
-0.2083719E+00 ( -5.670eV)
-0.2195844E+00 ( -5.975eV)
-0.2201338E+00 ( -5.990eV)
-0.2688841E+00 ( -7.317eV)
-0.2757143E+00 ( -7.503eV)
-0.2759563E+00 ( -7.509eV)
-0.3532502E+00 ( -9.613eV)
-0.5026712E+00 ( -13.678eV)
-0.5031648E+00 ( -13.692eV)
-0.5987559E+00 ( -16.293eV)
Total PSPW energy : -0.2813548225E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0407, -0.0079, 0.0387 )
spin down ( 0.0407, -0.0079, 0.0387 )
total ( 0.0407, -0.0079, 0.0387 )
ionic ( 0.0068, -0.0190, 0.0066 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8731, -0.3108, -0.8249 ) au
|mu| = 1.2407 au, 3.1534 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205906E+02
main loop : 0.155159E+02
epilogue : 0.137495E+01
total : 0.374814E+02
cputime/step: 0.323247E+00 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.375129E+02 0.781518E+00 100.0 %
i/o time : 0.181282E+01 0.377671E-01 4.8 %
FFTs : 0.595012E+01 0.123961E+00 15.9 %
dot products : 0.415478E+00 0.865580E-02 1.1 %
geodesic : 0.990735E+00 0.206403E-01 2.6 %
fmf_dgemm : 0.852828E+00 0.177673E-01 2.3 %
m_diagonalize : 0.505995E-02 0.105416E-03 0.0 %
exchange correlation : 0.300156E+01 0.625325E-01 8.0 %
local pseudopotentials : 0.198194E+00 0.412904E-02 0.5 %
non-local pseudopotentials : 0.117283E+01 0.244340E-01 3.1 %
structure factors : 0.507891E-01 0.105811E-02 0.1 %
phase factors : 0.982275E-04 0.204641E-05 0.0 %
masking and packing : 0.112268E+01 0.233892E-01 3.0 %
queue fft : 0.420031E+01 0.875064E-01 11.2 %
queue fft (serial) : 0.173061E+01 0.360543E-01 4.6 %
queue fft (message passing): 0.235754E+01 0.491153E-01 6.3 %
non-local psp FFM : 0.335636E+00 0.699242E-02 0.9 %
non-local psp FMF : 0.783356E+00 0.163199E-01 2.1 %
non-local psp FFM A : 0.274206E-01 0.571262E-03 0.1 %
non-local psp FFM B : 0.250388E+00 0.521641E-02 0.7 %
>>> JOB COMPLETED AT Wed Jan 3 12:11:51 2018 <<<
Line search:
step= 1.00 grad=-3.4D-05 hess= 6.5D-06 energy= -28.135482 mode=downhill
new step= 2.58 predicted energy= -28.135499
--------
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 C 6.0000 -1.37248854 -0.45742087 0.16157510
2 C 6.0000 0.08514223 -0.22859778 0.08080784
3 C 6.0000 0.68662819 -0.19207655 -1.26808847
4 C 6.0000 0.68399974 0.65237163 1.10539870
5 H 1.0000 -1.69455392 -1.27123817 -0.48385326
6 H 1.0000 -1.97320293 0.42131591 -0.14723305
7 H 1.0000 -1.69434173 -0.68683839 1.17514502
8 H 1.0000 0.32705716 -1.00254640 -1.89776424
9 H 1.0000 1.77264655 -0.25184899 -1.23397560
10 H 1.0000 0.46026018 0.73857476 -1.82550064
11 H 1.0000 0.34102950 0.40614796 2.10815376
12 H 1.0000 0.43740570 1.72304199 0.96321086
13 H 1.0000 1.77043607 0.60154975 1.10140580
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.6400954569
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4656780823 -1.2778005327 0.4492779343
****************************************************
* *
* 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 Wed Jan 3 12:11:51 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:12:13 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813548987E+02 -0.18039E-05 0.40733E-04
20 -0.2813549646E+02 -0.26852E-06 0.31034E-06
30 -0.2813549772E+02 -0.97608E-07 0.36428E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:12:32 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813549772E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7528890525E+01 ( -0.57915E+00/electron)
hartree energy : 0.9677786410E+02 ( 0.74445E+01/electron)
exc-corr energy : -0.1036184102E+02 ( -0.79706E+00/electron)
ion-ion energy : 0.7309702631E+02 ( 0.56228E+01/ion)
kinetic (planewave) : 0.2138675103E+02 ( 0.16451E+01/electron)
V_local (planewave) : -0.2072488617E+03 ( -0.15942E+02/electron)
V_nl (planewave) : -0.1786436456E+01 ( -0.13742E+00/electron)
V_Coul (planewave) : 0.1935557282E+03 ( 0.14889E+02/electron)
V_xc. (planewave) : -0.1343607161E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1352035263E+01
orbital energies:
0.1612294E-01 ( 0.439eV)
-0.1786077E+00 ( -4.860eV)
-0.1788255E+00 ( -4.866eV)
-0.2074443E+00 ( -5.645eV)
-0.2199630E+00 ( -5.986eV)
-0.2205209E+00 ( -6.001eV)
-0.2689323E+00 ( -7.318eV)
-0.2749561E+00 ( -7.482eV)
-0.2752270E+00 ( -7.489eV)
-0.3528359E+00 ( -9.601eV)
-0.5022964E+00 ( -13.668eV)
-0.5027629E+00 ( -13.681eV)
-0.5981964E+00 ( -16.278eV)
Total PSPW energy : -0.2813549772E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0398, -0.0062, 0.0379 )
spin down ( 0.0398, -0.0062, 0.0379 )
total ( 0.0398, -0.0062, 0.0379 )
ionic ( 0.0060, -0.0170, 0.0059 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8708, -0.3029, -0.8227 ) au
|mu| = 1.2357 au, 3.1405 Debye
Translation force removed: ( -0.00002 0.00001 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000771 0.000220 -0.000129 )
2 C ( -0.000066 0.000210 -0.000014 )
3 C ( -0.000390 0.000091 0.000693 )
4 C ( -0.000358 -0.000436 -0.000614 )
5 H ( -0.000214 -0.000360 -0.000148 )
6 H ( 0.000016 0.000258 -0.000060 )
7 H ( -0.000240 -0.000218 0.000390 )
8 H ( 0.000018 -0.000375 -0.000293 )
9 H ( 0.000488 -0.000108 -0.000088 )
10 H ( -0.000110 0.000248 0.000038 )
11 H ( -0.000013 -0.000084 0.000476 )
12 H ( -0.000116 0.000164 -0.000103 )
13 H ( 0.000431 -0.000038 0.000172 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.190491E-02
|F|/nion = 0.146532E-03
max|Fatom|= 0.834043E-03 ( 0.043eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.212256E+02
main loop : 0.203600E+02
epilogue : 0.145416E+01
total : 0.430397E+02
cputime/step: 0.328387E+00 ( 62 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.430720E+02 0.694709E+00 100.0 %
i/o time : 0.189076E+01 0.304961E-01 4.4 %
FFTs : 0.771755E+01 0.124477E+00 17.9 %
dot products : 0.596663E+00 0.962360E-02 1.4 %
geodesic : 0.132537E+01 0.213769E-01 3.1 %
fmf_dgemm : 0.113947E+01 0.183786E-01 2.6 %
m_diagonalize : 0.671242E-02 0.108265E-03 0.0 %
exchange correlation : 0.385618E+01 0.621965E-01 9.0 %
local pseudopotentials : 0.478133E+00 0.771183E-02 1.1 %
non-local pseudopotentials : 0.154247E+01 0.248785E-01 3.6 %
structure factors : 0.666480E-01 0.107497E-02 0.2 %
phase factors : 0.929832E-04 0.149973E-05 0.0 %
masking and packing : 0.143096E+01 0.230800E-01 3.3 %
queue fft : 0.543864E+01 0.877201E-01 12.6 %
queue fft (serial) : 0.222945E+01 0.359589E-01 5.2 %
queue fft (message passing): 0.306937E+01 0.495059E-01 7.1 %
non-local psp FFM : 0.430538E+00 0.694417E-02 1.0 %
non-local psp FMF : 0.101372E+01 0.163504E-01 2.4 %
non-local psp FFM A : 0.360376E-01 0.581252E-03 0.1 %
non-local psp FFM B : 0.323384E+00 0.521586E-02 0.8 %
>>> JOB COMPLETED AT Wed Jan 3 12:12:34 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -28.13549772 -4.3D-05 0.00047 0.00018 0.00471 0.01038 931.9
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 1.47769 0.00028
2 Stretch 1 5 1.08748 -0.00041
3 Stretch 1 6 1.10833 -0.00025
4 Stretch 1 7 1.08791 -0.00046
5 Stretch 2 3 1.47738 0.00026
6 Stretch 2 4 1.47801 0.00031
7 Stretch 3 8 1.08749 -0.00045
8 Stretch 3 9 1.08820 -0.00047
9 Stretch 3 10 1.10818 -0.00025
10 Stretch 4 11 1.08801 -0.00043
11 Stretch 4 12 1.10786 -0.00025
12 Stretch 4 13 1.08763 -0.00042
13 Bend 1 2 3 117.08660 0.00001
14 Bend 1 2 4 117.00616 0.00001
15 Bend 2 1 5 112.06032 -0.00010
16 Bend 2 1 6 113.36819 0.00015
17 Bend 2 1 7 112.04949 -0.00010
18 Bend 2 3 8 112.06285 -0.00009
19 Bend 2 3 9 112.10694 -0.00010
20 Bend 2 3 10 113.38142 0.00016
21 Bend 2 4 11 112.10394 -0.00010
22 Bend 2 4 12 113.38339 0.00014
23 Bend 2 4 13 111.98324 -0.00009
24 Bend 3 2 4 116.95180 0.00001
25 Bend 5 1 6 105.51236 -0.00003
26 Bend 5 1 7 107.91015 0.00009
27 Bend 6 1 7 105.45208 -0.00002
28 Bend 8 3 9 107.89027 0.00010
29 Bend 8 3 10 105.49117 -0.00003
30 Bend 9 3 10 105.41199 -0.00002
31 Bend 11 4 12 105.47576 -0.00001
32 Bend 11 4 13 107.91999 0.00009
33 Bend 12 4 13 105.48748 -0.00002
34 Torsion 1 2 3 8 -45.24541 0.00002
35 Torsion 1 2 3 9 -166.73901 0.00004
36 Torsion 1 2 3 10 74.04328 0.00002
37 Torsion 1 2 4 11 46.59434 -0.00001
38 Torsion 1 2 4 12 -72.70544 -0.00002
39 Torsion 1 2 4 13 168.06675 -0.00003
40 Torsion 3 2 1 5 45.93737 -0.00001
41 Torsion 3 2 1 6 -73.36766 -0.00001
42 Torsion 3 2 1 7 167.41339 -0.00003
43 Torsion 3 2 4 11 -167.05125 0.00003
44 Torsion 3 2 4 12 73.64897 0.00002
45 Torsion 3 2 4 13 -45.57884 0.00001
46 Torsion 4 2 1 5 -167.75401 0.00003
47 Torsion 4 2 1 6 72.94096 0.00003
48 Torsion 4 2 1 7 -46.27799 0.00002
49 Torsion 4 2 3 8 168.42753 -0.00002
50 Torsion 4 2 3 9 46.93393 -0.00001
51 Torsion 4 2 3 10 -72.28378 -0.00002
****************************************************
* *
* 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 Wed Jan 3 12:12:34 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:12:55 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813539672E+02 -0.31051E-04 0.50879E-03
20 -0.2813549042E+02 -0.25554E-05 0.24582E-05
30 -0.2813550319E+02 -0.72091E-06 0.17536E-06
40 -0.2813550727E+02 -0.25260E-06 0.45439E-07
50 -0.2813550908E+02 -0.14502E-06 0.11272E-07
60 -0.2813551015E+02 -0.99652E-07 0.94881E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:13:36 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551015E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7503134065E+01 ( -0.57716E+00/electron)
hartree energy : 0.9683053183E+02 ( 0.74485E+01/electron)
exc-corr energy : -0.1036178455E+02 ( -0.79706E+00/electron)
ion-ion energy : 0.7312394753E+02 ( 0.56249E+01/ion)
kinetic (planewave) : 0.2138266066E+02 ( 0.16448E+01/electron)
V_local (planewave) : -0.2073264998E+03 ( -0.15948E+02/electron)
V_nl (planewave) : -0.1784365856E+01 ( -0.13726E+00/electron)
V_Coul (planewave) : 0.1936610637E+03 ( 0.14897E+02/electron)
V_xc. (planewave) : -0.1343599276E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350898056E+01
orbital energies:
0.1646449E-01 ( 0.448eV)
-0.1773409E+00 ( -4.826eV)
-0.1775925E+00 ( -4.833eV)
-0.2064453E+00 ( -5.618eV)
-0.2188974E+00 ( -5.957eV)
-0.2194864E+00 ( -5.973eV)
-0.2682011E+00 ( -7.298eV)
-0.2738613E+00 ( -7.452eV)
-0.2741362E+00 ( -7.460eV)
-0.3519012E+00 ( -9.576eV)
-0.5011305E+00 ( -13.637eV)
-0.5016089E+00 ( -13.650eV)
-0.5974297E+00 ( -16.257eV)
Total PSPW energy : -0.2813551015E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0407, -0.0106, 0.0387 )
spin down ( 0.0407, -0.0106, 0.0387 )
total ( 0.0407, -0.0106, 0.0387 )
ionic ( 0.0076, -0.0214, 0.0074 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8517, -0.3028, -0.8046 ) au
|mu| = 1.2102 au, 3.0757 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205872E+02
main loop : 0.415253E+02
epilogue : 0.134939E+01
total : 0.634619E+02
cputime/step: 0.319426E+00 ( 130 evalulations, 59 linesearches)
Time spent doing total step percent
total time : 0.634931E+02 0.488408E+00 100.0 %
i/o time : 0.178596E+01 0.137382E-01 2.8 %
FFTs : 0.160407E+02 0.123390E+00 25.3 %
dot products : 0.114287E+01 0.879133E-02 1.8 %
geodesic : 0.280845E+01 0.216034E-01 4.4 %
fmf_dgemm : 0.240940E+01 0.185338E-01 3.8 %
m_diagonalize : 0.133817E-01 0.102936E-03 0.0 %
exchange correlation : 0.807364E+01 0.621049E-01 12.7 %
local pseudopotentials : 0.206062E+00 0.158509E-02 0.3 %
non-local pseudopotentials : 0.317967E+01 0.244590E-01 5.0 %
structure factors : 0.134953E+00 0.103810E-02 0.2 %
phase factors : 0.920286E-04 0.707912E-06 0.0 %
masking and packing : 0.298490E+01 0.229608E-01 4.7 %
queue fft : 0.113975E+02 0.876728E-01 18.0 %
queue fft (serial) : 0.467426E+01 0.359558E-01 7.4 %
queue fft (message passing): 0.642941E+01 0.494570E-01 10.1 %
non-local psp FFM : 0.912780E+00 0.702139E-02 1.4 %
non-local psp FMF : 0.212178E+01 0.163214E-01 3.3 %
non-local psp FFM A : 0.744916E-01 0.573012E-03 0.1 %
non-local psp FFM B : 0.678528E+00 0.521944E-02 1.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:13:38 2018 <<<
Line search:
step= 1.00 grad=-1.7D-05 hess= 4.3D-06 energy= -28.135510 mode=downhill
new step= 1.95 predicted energy= -28.135514
--------
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 C 6.0000 -1.36716134 -0.46051477 0.16276970
2 C 6.0000 0.09448165 -0.25385907 0.08967213
3 C 6.0000 0.68675491 -0.19608760 -1.26292516
4 C 6.0000 0.68303042 0.64705471 1.10327200
5 H 1.0000 -1.70205065 -1.26778511 -0.48504440
6 H 1.0000 -1.94739162 0.43258235 -0.15002362
7 H 1.0000 -1.70155761 -0.68469552 1.17402921
8 H 1.0000 0.32542550 -0.99622248 -1.90551364
9 H 1.0000 1.77383042 -0.25248004 -1.24083851
10 H 1.0000 0.45060371 0.74616876 -1.79984814
11 H 1.0000 0.34364620 0.41342384 2.11078861
12 H 1.0000 0.41982663 1.71267202 0.94109517
13 H 1.0000 1.77057996 0.61217777 1.10184845
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.7278280051
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5962962524 -1.6338548488 0.5730126062
****************************************************
* *
* 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 Wed Jan 3 12:13:38 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:13:59 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813540585E+02 -0.27514E-04 0.45487E-03
20 -0.2813548932E+02 -0.23480E-05 0.21988E-05
30 -0.2813550111E+02 -0.66554E-06 0.16323E-06
40 -0.2813550513E+02 -0.27291E-06 0.45326E-07
50 -0.2813550727E+02 -0.17975E-06 0.14628E-07
60 -0.2813550874E+02 -0.11727E-06 0.15073E-07
70 -0.2813550926E+02 -0.99091E-07 0.20179E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:14:45 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813550926E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7476442296E+01 ( -0.57511E+00/electron)
hartree energy : 0.9687961396E+02 ( 0.74523E+01/electron)
exc-corr energy : -0.1036153514E+02 ( -0.79704E+00/electron)
ion-ion energy : 0.7314642404E+02 ( 0.56266E+01/ion)
kinetic (planewave) : 0.2137733994E+02 ( 0.16444E+01/electron)
V_local (planewave) : -0.2073954290E+03 ( -0.15953E+02/electron)
V_nl (planewave) : -0.1781923033E+01 ( -0.13707E+00/electron)
V_Coul (planewave) : 0.1937592279E+03 ( 0.14905E+02/electron)
V_xc. (planewave) : -0.1343565809E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1349736792E+01
orbital energies:
0.1681260E-01 ( 0.457eV)
-0.1760599E+00 ( -4.791eV)
-0.1763430E+00 ( -4.799eV)
-0.2054090E+00 ( -5.590eV)
-0.2177800E+00 ( -5.926eV)
-0.2183979E+00 ( -5.943eV)
-0.2674150E+00 ( -7.277eV)
-0.2727316E+00 ( -7.421eV)
-0.2730076E+00 ( -7.429eV)
-0.3509441E+00 ( -9.550eV)
-0.4999227E+00 ( -13.604eV)
-0.5004127E+00 ( -13.617eV)
-0.5966103E+00 ( -16.235eV)
Total PSPW energy : -0.2813550926E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0414, -0.0148, 0.0393 )
spin down ( 0.0414, -0.0148, 0.0393 )
total ( 0.0414, -0.0148, 0.0393 )
ionic ( 0.0092, -0.0255, 0.0089 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8282, -0.3035, -0.7832 ) au
|mu| = 1.1796 au, 2.9979 Debye
Translation force removed: ( -0.00002 0.00007 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000177 0.000015 -0.000044 )
2 C ( 0.000044 0.000126 0.000088 )
3 C ( 0.000020 0.000029 -0.000199 )
4 C ( 0.000060 0.000051 0.000084 )
5 H ( 0.000041 -0.000088 0.000007 )
6 H ( 0.000092 -0.000207 0.000070 )
7 H ( 0.000056 -0.000100 0.000013 )
8 H ( 0.000045 -0.000116 0.000079 )
9 H ( 0.000011 -0.000070 0.000073 )
10 H ( 0.000041 -0.000237 0.000098 )
11 H ( -0.000020 -0.000116 -0.000009 )
12 H ( 0.000069 -0.000250 0.000068 )
13 H ( -0.000021 -0.000147 0.000029 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.632547E-03
|F|/nion = 0.486575E-04
max|Fatom|= 0.268181E-03 ( 0.014eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205852E+02
main loop : 0.465661E+02
epilogue : 0.143345E+01
total : 0.685848E+02
cputime/step: 0.321146E+00 ( 145 evalulations, 65 linesearches)
Time spent doing total step percent
total time : 0.686158E+02 0.473213E+00 100.0 %
i/o time : 0.186795E+01 0.128824E-01 2.7 %
FFTs : 0.179287E+02 0.123647E+00 26.1 %
dot products : 0.132463E+01 0.913538E-02 1.9 %
geodesic : 0.310171E+01 0.213911E-01 4.5 %
fmf_dgemm : 0.265997E+01 0.183446E-01 3.9 %
m_diagonalize : 0.147373E-01 0.101637E-03 0.0 %
exchange correlation : 0.903021E+01 0.622773E-01 13.2 %
local pseudopotentials : 0.488590E+00 0.336959E-02 0.7 %
non-local pseudopotentials : 0.356474E+01 0.245844E-01 5.2 %
structure factors : 0.152440E+00 0.105131E-02 0.2 %
phase factors : 0.941753E-04 0.649485E-06 0.0 %
masking and packing : 0.331525E+01 0.228638E-01 4.8 %
queue fft : 0.127123E+02 0.876713E-01 18.5 %
queue fft (serial) : 0.520545E+01 0.358996E-01 7.6 %
queue fft (message passing): 0.717975E+01 0.495155E-01 10.5 %
non-local psp FFM : 0.100842E+01 0.695461E-02 1.5 %
non-local psp FMF : 0.236529E+01 0.163123E-01 3.4 %
non-local psp FFM A : 0.842143E-01 0.580789E-03 0.1 %
non-local psp FFM B : 0.758594E+00 0.523168E-02 1.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:14:47 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -28.13550926 -1.2D-05 0.00017 0.00005 0.01910 0.04979 1064.3
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 1.47799 -0.00007
2 Stretch 1 5 1.08789 -0.00000
3 Stretch 1 6 1.11001 0.00015
4 Stretch 1 7 1.08845 0.00001
5 Stretch 2 3 1.47772 -0.00007
6 Stretch 2 4 1.47832 0.00002
7 Stretch 3 8 1.08798 0.00001
8 Stretch 3 9 1.08876 0.00001
9 Stretch 3 10 1.10991 0.00017
10 Stretch 4 11 1.08851 0.00002
11 Stretch 4 12 1.10956 0.00017
12 Stretch 4 13 1.08811 0.00003
13 Bend 1 2 3 116.55821 0.00004
14 Bend 1 2 4 116.42449 -0.00002
15 Bend 2 1 5 112.25533 0.00002
16 Bend 2 1 6 112.98608 -0.00002
17 Bend 2 1 7 112.24532 0.00003
18 Bend 2 3 8 112.25659 0.00003
19 Bend 2 3 9 112.30824 0.00002
20 Bend 2 3 10 112.99846 -0.00002
21 Bend 2 4 11 112.31487 0.00003
22 Bend 2 4 12 112.99360 -0.00002
23 Bend 2 4 13 112.17801 0.00003
24 Bend 3 2 4 116.37200 -0.00004
25 Bend 5 1 6 105.56486 -0.00001
26 Bend 5 1 7 107.80867 -0.00001
27 Bend 6 1 7 105.48168 -0.00001
28 Bend 8 3 9 107.78744 -0.00002
29 Bend 8 3 10 105.54322 -0.00001
30 Bend 9 3 10 105.43954 -0.00001
31 Bend 11 4 12 105.51323 -0.00001
32 Bend 11 4 13 107.81585 -0.00002
33 Bend 12 4 13 105.52657 -0.00001
34 Torsion 1 2 3 8 -46.35150 0.00001
35 Torsion 1 2 3 9 -167.99915 -0.00001
36 Torsion 1 2 3 10 72.87338 0.00000
37 Torsion 1 2 4 11 48.11591 0.00001
38 Torsion 1 2 4 12 -71.10836 0.00001
39 Torsion 1 2 4 13 169.74787 0.00003
40 Torsion 3 2 1 5 47.24436 0.00002
41 Torsion 3 2 1 6 -71.99892 0.00003
42 Torsion 3 2 1 7 168.87269 0.00003
43 Torsion 3 2 4 11 -168.40458 -0.00001
44 Torsion 3 2 4 12 72.37115 -0.00000
45 Torsion 3 2 4 13 -46.77262 0.00001
46 Torsion 4 2 1 5 -169.34486 -0.00003
47 Torsion 4 2 1 6 71.41186 -0.00002
48 Torsion 4 2 1 7 -47.71653 -0.00001
49 Torsion 4 2 3 8 170.21839 0.00004
50 Torsion 4 2 3 9 48.57073 0.00003
51 Torsion 4 2 3 10 -70.55673 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 Wed Jan 3 12:14:47 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:15:08 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813543005E+02 -0.22172E-04 0.37043E-03
20 -0.2813549822E+02 -0.19756E-05 0.18356E-05
30 -0.2813550870E+02 -0.62770E-06 0.14981E-06
40 -0.2813551222E+02 -0.19767E-06 0.37675E-07
50 -0.2813551316E+02 -0.99725E-07 0.46194E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:15:41 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551316E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7498153175E+01 ( -0.57678E+00/electron)
hartree energy : 0.9683170207E+02 ( 0.74486E+01/electron)
exc-corr energy : -0.1036138372E+02 ( -0.79703E+00/electron)
ion-ion energy : 0.7312026352E+02 ( 0.56246E+01/ion)
kinetic (planewave) : 0.2137952030E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073224255E+03 ( -0.15948E+02/electron)
V_nl (planewave) : -0.1783189817E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936634041E+03 ( 0.14897E+02/electron)
V_xc. (planewave) : -0.1343546228E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350716624E+01
orbital energies:
0.1658207E-01 ( 0.451eV)
-0.1772200E+00 ( -4.822eV)
-0.1774310E+00 ( -4.828eV)
-0.2061650E+00 ( -5.610eV)
-0.2187149E+00 ( -5.952eV)
-0.2192896E+00 ( -5.967eV)
-0.2680781E+00 ( -7.295eV)
-0.2736103E+00 ( -7.445eV)
-0.2738788E+00 ( -7.453eV)
-0.3517316E+00 ( -9.571eV)
-0.5009070E+00 ( -13.630eV)
-0.5013533E+00 ( -13.643eV)
-0.5972789E+00 ( -16.253eV)
Total PSPW energy : -0.2813551316E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0401, -0.0111, 0.0382 )
spin down ( 0.0401, -0.0111, 0.0382 )
total ( 0.0401, -0.0111, 0.0382 )
ionic ( 0.0078, -0.0217, 0.0076 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8318, -0.3003, -0.7869 ) au
|mu| = 1.1838 au, 3.0086 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205899E+02
main loop : 0.333354E+02
epilogue : 0.124298E+01
total : 0.551682E+02
cputime/step: 0.320533E+00 ( 104 evalulations, 47 linesearches)
Time spent doing total step percent
total time : 0.551995E+02 0.530764E+00 100.0 %
i/o time : 0.168123E+01 0.161656E-01 3.0 %
FFTs : 0.128798E+02 0.123844E+00 23.3 %
dot products : 0.913428E+00 0.878296E-02 1.7 %
geodesic : 0.224777E+01 0.216132E-01 4.1 %
fmf_dgemm : 0.191686E+01 0.184314E-01 3.5 %
m_diagonalize : 0.107596E-01 0.103457E-03 0.0 %
exchange correlation : 0.647218E+01 0.622325E-01 11.7 %
local pseudopotentials : 0.200899E+00 0.193172E-02 0.4 %
non-local pseudopotentials : 0.253396E+01 0.243650E-01 4.6 %
structure factors : 0.107450E+00 0.103317E-02 0.2 %
phase factors : 0.920296E-04 0.884900E-06 0.0 %
masking and packing : 0.237382E+01 0.228252E-01 4.3 %
queue fft : 0.914280E+01 0.879115E-01 16.6 %
queue fft (serial) : 0.373257E+01 0.358901E-01 6.8 %
queue fft (message passing): 0.517568E+01 0.497661E-01 9.4 %
non-local psp FFM : 0.719967E+00 0.692276E-02 1.3 %
non-local psp FMF : 0.169797E+01 0.163267E-01 3.1 %
non-local psp FFM A : 0.600048E-01 0.576969E-03 0.1 %
non-local psp FFM B : 0.543535E+00 0.522630E-02 1.0 %
>>> JOB COMPLETED AT Wed Jan 3 12:15:42 2018 <<<
Line search:
step= 1.00 grad=-8.3D-06 hess= 4.4D-06 energy= -28.135513 mode=accept
new step= 1.00 predicted energy= -28.135513
--------
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 C 6.0000 -1.36934495 -0.45912204 0.16218734
2 C 6.0000 0.09038245 -0.24240153 0.08575870
3 C 6.0000 0.68661667 -0.19437364 -1.26516838
4 C 6.0000 0.68348378 0.64931636 1.10425808
5 H 1.0000 -1.69916691 -1.26954689 -0.48461151
6 H 1.0000 -1.95817005 0.42808487 -0.14895899
7 H 1.0000 -1.69891203 -0.68592932 1.17461984
8 H 1.0000 0.32645746 -0.99952568 -1.90244168
9 H 1.0000 1.77366277 -0.25212678 -1.23845178
10 H 1.0000 0.45410537 0.74294077 -1.81083285
11 H 1.0000 0.34262913 0.41035550 2.11018113
12 H 1.0000 0.42734558 1.71719667 0.95045219
13 H 1.0000 1.77092889 0.60756655 1.10228973
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.6850511685
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5399098013 -1.4748733126 0.5186552116
****************************************************
* *
* 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 Wed Jan 3 12:15:42 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:16:03 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551321E+02 -0.47630E-07 0.18389E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:16:04 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551321E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7498163906E+01 ( -0.57678E+00/electron)
hartree energy : 0.9683169131E+02 ( 0.74486E+01/electron)
exc-corr energy : -0.1036138353E+02 ( -0.79703E+00/electron)
ion-ion energy : 0.7312026352E+02 ( 0.56246E+01/ion)
kinetic (planewave) : 0.2137952196E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073224160E+03 ( -0.15948E+02/electron)
V_nl (planewave) : -0.1783190444E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936633826E+03 ( 0.14897E+02/electron)
V_xc. (planewave) : -0.1343546202E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350717098E+01
orbital energies:
0.1658155E-01 ( 0.451eV)
-0.1772204E+00 ( -4.822eV)
-0.1774315E+00 ( -4.828eV)
-0.2061654E+00 ( -5.610eV)
-0.2187152E+00 ( -5.952eV)
-0.2192900E+00 ( -5.967eV)
-0.2680785E+00 ( -7.295eV)
-0.2736107E+00 ( -7.445eV)
-0.2738792E+00 ( -7.453eV)
-0.3517321E+00 ( -9.571eV)
-0.5009074E+00 ( -13.630eV)
-0.5013537E+00 ( -13.643eV)
-0.5972794E+00 ( -16.253eV)
Total PSPW energy : -0.2813551321E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0401, -0.0111, 0.0382 )
spin down ( 0.0401, -0.0111, 0.0382 )
total ( 0.0401, -0.0111, 0.0382 )
ionic ( 0.0078, -0.0217, 0.0076 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8318, -0.3003, -0.7868 ) au
|mu| = 1.1838 au, 3.0086 Debye
Translation force removed: ( 0.00001 -0.00004 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000014 0.000057 -0.000024 )
2 C ( 0.000067 -0.000179 0.000081 )
3 C ( -0.000020 0.000045 -0.000018 )
4 C ( -0.000006 -0.000002 -0.000028 )
5 H ( 0.000006 0.000075 0.000005 )
6 H ( -0.000050 0.000070 -0.000016 )
7 H ( 0.000006 0.000035 -0.000056 )
8 H ( 0.000028 0.000057 0.000041 )
9 H ( -0.000049 0.000058 0.000015 )
10 H ( -0.000018 0.000065 -0.000042 )
11 H ( -0.000022 0.000032 -0.000048 )
12 H ( -0.000006 0.000076 0.000020 )
13 H ( -0.000063 0.000008 0.000012 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.316700E-03
|F|/nion = 0.243616E-04
max|Fatom|= 0.207684E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205921E+02
main loop : 0.221825E+01
epilogue : 0.166131E+01
total : 0.244717E+02
cputime/step: 0.443650E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.245026E+02 0.490052E+01 100.0 %
i/o time : 0.210206E+01 0.420412E+00 8.6 %
FFTs : 0.655552E+00 0.131110E+00 2.7 %
dot products : 0.950056E-01 0.190011E-01 0.4 %
geodesic : 0.465693E-01 0.931387E-02 0.2 %
fmf_dgemm : 0.438487E-01 0.876975E-02 0.2 %
m_diagonalize : 0.455855E-03 0.911711E-04 0.0 %
exchange correlation : 0.308243E+00 0.616487E-01 1.3 %
local pseudopotentials : 0.480138E+00 0.960276E-01 2.0 %
non-local pseudopotentials : 0.150611E+00 0.301222E-01 0.6 %
structure factors : 0.872793E-02 0.174559E-02 0.0 %
phase factors : 0.998974E-04 0.199795E-04 0.0 %
masking and packing : 0.136583E+00 0.273165E-01 0.6 %
queue fft : 0.438858E+00 0.877716E-01 1.8 %
queue fft (serial) : 0.179226E+00 0.358451E-01 0.7 %
queue fft (message passing): 0.248300E+00 0.496601E-01 1.0 %
non-local psp FFM : 0.340138E-01 0.680275E-02 0.1 %
non-local psp FMF : 0.814683E-01 0.162937E-01 0.3 %
non-local psp FFM A : 0.289294E-02 0.578588E-03 0.0 %
non-local psp FFM B : 0.261757E-01 0.523515E-02 0.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:16:07 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -28.13551321 -3.9D-06 0.00005 0.00002 0.00798 0.02153 1144.2
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 1.47771 0.00002
2 Stretch 1 5 1.08808 0.00005
3 Stretch 1 6 1.10935 -0.00005
4 Stretch 1 7 1.08861 0.00004
5 Stretch 2 3 1.47743 0.00002
6 Stretch 2 4 1.47793 0.00004
7 Stretch 3 8 1.08816 0.00005
8 Stretch 3 9 1.08891 0.00004
9 Stretch 3 10 1.10922 -0.00005
10 Stretch 4 11 1.08865 0.00005
11 Stretch 4 12 1.10889 -0.00005
12 Stretch 4 13 1.08825 0.00005
13 Bend 1 2 3 116.78934 0.00000
14 Bend 1 2 4 116.69679 0.00001
15 Bend 2 1 5 112.20522 0.00000
16 Bend 2 1 6 113.11182 -0.00002
17 Bend 2 1 7 112.19223 0.00001
18 Bend 2 3 8 112.20193 0.00001
19 Bend 2 3 9 112.25398 0.00001
20 Bend 2 3 10 113.12196 -0.00002
21 Bend 2 4 11 112.25223 0.00001
22 Bend 2 4 12 113.12649 -0.00002
23 Bend 2 4 13 112.12423 0.00001
24 Bend 3 2 4 116.65180 0.00000
25 Bend 5 1 6 105.54847 0.00000
26 Bend 5 1 7 107.81200 -0.00000
27 Bend 6 1 7 105.47296 0.00000
28 Bend 8 3 9 107.79055 -0.00001
29 Bend 8 3 10 105.53161 -0.00000
30 Bend 9 3 10 105.43508 0.00000
31 Bend 11 4 12 105.49922 0.00001
32 Bend 11 4 13 107.82537 -0.00000
33 Bend 12 4 13 105.51620 0.00000
34 Torsion 1 2 3 8 -45.86833 0.00003
35 Torsion 1 2 3 9 -167.44028 0.00002
36 Torsion 1 2 3 10 73.38961 0.00002
37 Torsion 1 2 4 11 47.42637 -0.00001
38 Torsion 1 2 4 12 -71.82888 -0.00001
39 Torsion 1 2 4 13 168.98568 -0.00000
40 Torsion 3 2 1 5 46.64949 -0.00001
41 Torsion 3 2 1 6 -72.62551 -0.00001
42 Torsion 3 2 1 7 168.20672 -0.00000
43 Torsion 3 2 4 11 -167.80211 0.00001
44 Torsion 3 2 4 12 72.94264 0.00001
45 Torsion 3 2 4 13 -46.24280 0.00002
46 Torsion 4 2 1 5 -168.62793 0.00001
47 Torsion 4 2 1 6 72.09708 0.00001
48 Torsion 4 2 1 7 -47.07069 0.00001
49 Torsion 4 2 3 8 169.39310 0.00001
50 Torsion 4 2 3 9 47.82115 -0.00000
51 Torsion 4 2 3 10 -71.34896 0.00000
****************************************************
* *
* 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 Wed Jan 3 12:16:07 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:16:27 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813550751E+02 -0.17937E-05 0.29784E-04
20 -0.2813551325E+02 -0.18286E-06 0.16594E-06
30 -0.2813551387E+02 -0.96196E-07 0.52496E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:16:45 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551387E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7495181318E+01 ( -0.57655E+00/electron)
hartree energy : 0.9684362952E+02 ( 0.74495E+01/electron)
exc-corr energy : -0.1036157266E+02 ( -0.79704E+00/electron)
ion-ion energy : 0.7312916216E+02 ( 0.56253E+01/ion)
kinetic (planewave) : 0.2137961389E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073433097E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783037084E+01 ( -0.13716E+00/electron)
V_Coul (planewave) : 0.1936872590E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343570746E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350576084E+01
orbital energies:
0.1652160E-01 ( 0.450eV)
-0.1769891E+00 ( -4.816eV)
-0.1771984E+00 ( -4.822eV)
-0.2060695E+00 ( -5.607eV)
-0.2185999E+00 ( -5.948eV)
-0.2191810E+00 ( -5.964eV)
-0.2680254E+00 ( -7.293eV)
-0.2734869E+00 ( -7.442eV)
-0.2737564E+00 ( -7.449eV)
-0.3516185E+00 ( -9.568eV)
-0.5007615E+00 ( -13.627eV)
-0.5012079E+00 ( -13.639eV)
-0.5972179E+00 ( -16.251eV)
Total PSPW energy : -0.2813551387E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0405, -0.0122, 0.0385 )
spin down ( 0.0405, -0.0122, 0.0385 )
total ( 0.0405, -0.0122, 0.0385 )
ionic ( 0.0082, -0.0228, 0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8304, -0.2966, -0.7854 ) au
|mu| = 1.1808 au, 3.0012 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205897E+02
main loop : 0.180863E+02
epilogue : 0.241706E+01
total : 0.410931E+02
cputime/step: 0.322970E+00 ( 56 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.411244E+02 0.734364E+00 100.0 %
i/o time : 0.285446E+01 0.509725E-01 6.9 %
FFTs : 0.693857E+01 0.123903E+00 16.9 %
dot products : 0.512338E+00 0.914889E-02 1.2 %
geodesic : 0.119703E+01 0.213755E-01 2.9 %
fmf_dgemm : 0.101625E+01 0.181474E-01 2.5 %
m_diagonalize : 0.582527E-02 0.104023E-03 0.0 %
exchange correlation : 0.348073E+01 0.621559E-01 8.5 %
local pseudopotentials : 0.198642E+00 0.354718E-02 0.5 %
non-local pseudopotentials : 0.136377E+01 0.243531E-01 3.3 %
structure factors : 0.584816E-01 0.104431E-02 0.1 %
phase factors : 0.889301E-04 0.158804E-05 0.0 %
masking and packing : 0.129402E+01 0.231076E-01 3.1 %
queue fft : 0.490952E+01 0.876699E-01 11.9 %
queue fft (serial) : 0.200963E+01 0.358863E-01 4.9 %
queue fft (message passing): 0.277322E+01 0.495218E-01 6.7 %
non-local psp FFM : 0.387078E+00 0.691210E-02 0.9 %
non-local psp FMF : 0.914070E+00 0.163227E-01 2.2 %
non-local psp FFM A : 0.325825E-01 0.581830E-03 0.1 %
non-local psp FFM B : 0.293305E+00 0.523760E-02 0.7 %
>>> JOB COMPLETED AT Wed Jan 3 12:16:48 2018 <<<
Line search:
step= 1.00 grad=-1.2D-06 hess= 5.3D-07 energy= -28.135514 mode=downhill
new step= 1.13 predicted energy= -28.135514
--------
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 C 6.0000 -1.36863054 -0.45942922 0.16229984
2 C 6.0000 0.09182121 -0.24618591 0.08709124
3 C 6.0000 0.68659112 -0.19483704 -1.26452104
4 C 6.0000 0.68331953 0.64868017 1.10394000
5 H 1.0000 -1.69987840 -1.26885687 -0.48479505
6 H 1.0000 -1.95484271 0.42957160 -0.14926454
7 H 1.0000 -1.69948435 -0.68554168 1.17432738
8 H 1.0000 0.32616259 -0.99864670 -1.90308271
9 H 1.0000 1.77357142 -0.25207062 -1.23912681
10 H 1.0000 0.45279843 0.74384865 -1.80761765
11 H 1.0000 0.34279818 0.41120287 2.11018734
12 H 1.0000 0.42509231 1.71586484 0.94766396
13 H 1.0000 1.77069939 0.60883474 1.10217986
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.7007975116
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5584608390 -1.5239225827 0.5354198611
****************************************************
* *
* 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 Wed Jan 3 12:16:48 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:17:09 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551390E+02 -0.51062E-07 0.48093E-06
20 -0.2813551394E+02 -0.38714E-07 0.28773E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:17:17 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551394E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7494433233E+01 ( -0.57649E+00/electron)
hartree energy : 0.9684551282E+02 ( 0.74497E+01/electron)
exc-corr energy : -0.1036161743E+02 ( -0.79705E+00/electron)
ion-ion energy : 0.7313028325E+02 ( 0.56254E+01/ion)
kinetic (planewave) : 0.2137964835E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073463486E+03 ( -0.15950E+02/electron)
V_nl (planewave) : -0.1782992338E+01 ( -0.13715E+00/electron)
V_Coul (planewave) : 0.1936910256E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343576629E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350540529E+01
orbital energies:
0.1652794E-01 ( 0.450eV)
-0.1769413E+00 ( -4.815eV)
-0.1771503E+00 ( -4.821eV)
-0.2060439E+00 ( -5.607eV)
-0.2185773E+00 ( -5.948eV)
-0.2191593E+00 ( -5.964eV)
-0.2680072E+00 ( -7.293eV)
-0.2734557E+00 ( -7.441eV)
-0.2737252E+00 ( -7.448eV)
-0.3515903E+00 ( -9.567eV)
-0.5007294E+00 ( -13.626eV)
-0.5011755E+00 ( -13.638eV)
-0.5971893E+00 ( -16.250eV)
Total PSPW energy : -0.2813551394E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0405, -0.0124, 0.0385 )
spin down ( 0.0405, -0.0124, 0.0385 )
total ( 0.0405, -0.0124, 0.0385 )
ionic ( 0.0083, -0.0229, 0.0080 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8300, -0.2958, -0.7851 ) au
|mu| = 1.1802 au, 2.9995 Debye
Translation force removed: ( -0.00000 -0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000050 -0.000007 -0.000001 )
2 C ( -0.000071 0.000186 -0.000052 )
3 C ( -0.000003 -0.000025 0.000048 )
4 C ( 0.000003 -0.000093 -0.000022 )
5 H ( 0.000007 -0.000023 -0.000027 )
6 H ( 0.000026 -0.000058 0.000024 )
7 H ( 0.000001 -0.000025 0.000021 )
8 H ( 0.000021 -0.000048 0.000012 )
9 H ( 0.000033 0.000012 0.000031 )
10 H ( 0.000011 -0.000072 0.000022 )
11 H ( -0.000034 -0.000032 0.000026 )
12 H ( 0.000033 -0.000071 0.000034 )
13 H ( 0.000023 -0.000046 0.000022 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.296450E-03
|F|/nion = 0.228039E-04
max|Fatom|= 0.205373E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205785E+02
main loop : 0.889161E+01
epilogue : 0.132621E+01
total : 0.307963E+02
cputime/step: 0.341985E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.308273E+02 0.118567E+01 100.0 %
i/o time : 0.176317E+01 0.678143E-01 5.7 %
FFTs : 0.324413E+01 0.124774E+00 10.5 %
dot products : 0.281793E+00 0.108382E-01 0.9 %
geodesic : 0.513489E+00 0.197496E-01 1.7 %
fmf_dgemm : 0.442468E+00 0.170180E-01 1.4 %
m_diagonalize : 0.261760E-02 0.100677E-03 0.0 %
exchange correlation : 0.161549E+01 0.621341E-01 5.2 %
local pseudopotentials : 0.484753E+00 0.186444E-01 1.6 %
non-local pseudopotentials : 0.662199E+00 0.254692E-01 2.1 %
structure factors : 0.304847E-01 0.117249E-02 0.1 %
phase factors : 0.910759E-04 0.350292E-05 0.0 %
masking and packing : 0.613542E+00 0.235978E-01 2.0 %
queue fft : 0.228214E+01 0.877745E-01 7.4 %
queue fft (serial) : 0.935711E+00 0.359889E-01 3.0 %
queue fft (message passing): 0.128756E+01 0.495215E-01 4.2 %
non-local psp FFM : 0.180963E+00 0.696011E-02 0.6 %
non-local psp FMF : 0.423565E+00 0.162910E-01 1.4 %
non-local psp FFM A : 0.151961E-01 0.584465E-03 0.0 %
non-local psp FFM B : 0.135411E+00 0.520812E-02 0.4 %
>>> JOB COMPLETED AT Wed Jan 3 12:17:19 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -28.13551394 -7.3D-07 0.00007 0.00002 0.00248 0.00716 1216.4
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 1.47785 0.00006
2 Stretch 1 5 1.08795 -0.00002
3 Stretch 1 6 1.10952 0.00005
4 Stretch 1 7 1.08848 -0.00002
5 Stretch 2 3 1.47758 0.00005
6 Stretch 2 4 1.47805 0.00007
7 Stretch 3 8 1.08802 -0.00002
8 Stretch 3 9 1.08878 -0.00002
9 Stretch 3 10 1.10939 0.00005
10 Stretch 4 11 1.08852 -0.00002
11 Stretch 4 12 1.10905 0.00005
12 Stretch 4 13 1.08811 -0.00002
13 Bend 1 2 3 116.70240 0.00000
14 Bend 1 2 4 116.60422 -0.00000
15 Bend 2 1 5 112.20797 0.00001
16 Bend 2 1 6 113.09277 -0.00001
17 Bend 2 1 7 112.18946 0.00001
18 Bend 2 3 8 112.20047 0.00001
19 Bend 2 3 9 112.25328 0.00001
20 Bend 2 3 10 113.10305 -0.00001
21 Bend 2 4 11 112.25260 0.00001
22 Bend 2 4 12 113.10785 -0.00001
23 Bend 2 4 13 112.12544 0.00001
24 Bend 3 2 4 116.56334 -0.00001
25 Bend 5 1 6 105.55934 0.00000
26 Bend 5 1 7 107.81291 -0.00001
27 Bend 6 1 7 105.48194 0.00000
28 Bend 8 3 9 107.79284 -0.00001
29 Bend 8 3 10 105.54398 0.00000
30 Bend 9 3 10 105.44346 0.00000
31 Bend 11 4 12 105.50669 0.00000
32 Bend 11 4 13 107.82585 -0.00001
33 Bend 12 4 13 105.52680 0.00000
34 Torsion 1 2 3 8 -46.06519 0.00000
35 Torsion 1 2 3 9 -167.63854 0.00000
36 Torsion 1 2 3 10 73.19437 0.00000
37 Torsion 1 2 4 11 47.67026 0.00002
38 Torsion 1 2 4 12 -71.58176 0.00002
39 Torsion 1 2 4 13 169.23133 0.00002
40 Torsion 3 2 1 5 46.86357 0.00002
41 Torsion 3 2 1 6 -72.41403 0.00002
42 Torsion 3 2 1 7 168.42198 0.00002
43 Torsion 3 2 4 11 -168.00965 -0.00000
44 Torsion 3 2 4 12 72.73834 -0.00001
45 Torsion 3 2 4 13 -46.44857 -0.00000
46 Torsion 4 2 1 5 -168.86645 -0.00001
47 Torsion 4 2 1 6 71.85595 -0.00001
48 Torsion 4 2 1 7 -47.30805 -0.00001
49 Torsion 4 2 3 8 169.65012 0.00003
50 Torsion 4 2 3 9 48.07677 0.00003
51 Torsion 4 2 3 10 -71.09032 0.00003
****************************************************
* *
* 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 Wed Jan 3 12:17:20 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:17:41 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551163E+02 -0.89846E-06 0.15726E-04
20 -0.2813551398E+02 -0.85420E-07 0.56322E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:17:54 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551398E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7497856267E+01 ( -0.57676E+00/electron)
hartree energy : 0.9683830738E+02 ( 0.74491E+01/electron)
exc-corr energy : -0.1036154563E+02 ( -0.79704E+00/electron)
ion-ion energy : 0.7312652344E+02 ( 0.56251E+01/ion)
kinetic (planewave) : 0.2138001204E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073355763E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783234863E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936766148E+03 ( 0.14898E+02/electron)
V_xc. (planewave) : -0.1343567185E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350694670E+01
orbital energies:
0.1650946E-01 ( 0.449eV)
-0.1771538E+00 ( -4.821eV)
-0.1773559E+00 ( -4.826eV)
-0.2061589E+00 ( -5.610eV)
-0.2186873E+00 ( -5.951eV)
-0.2192629E+00 ( -5.966eV)
-0.2680799E+00 ( -7.295eV)
-0.2736134E+00 ( -7.445eV)
-0.2738799E+00 ( -7.453eV)
-0.3517229E+00 ( -9.571eV)
-0.5008854E+00 ( -13.630eV)
-0.5013277E+00 ( -13.642eV)
-0.5973098E+00 ( -16.254eV)
Total PSPW energy : -0.2813551398E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0402, -0.0116, 0.0382 )
spin down ( 0.0402, -0.0116, 0.0382 )
total ( 0.0402, -0.0116, 0.0382 )
ionic ( 0.0080, -0.0221, 0.0077 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8300, -0.2963, -0.7850 ) au
|mu| = 1.1802 au, 2.9997 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205914E+02
main loop : 0.130322E+02
epilogue : 0.147441E+01
total : 0.350980E+02
cputime/step: 0.325805E+00 ( 40 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.351289E+02 0.878223E+00 100.0 %
i/o time : 0.191285E+01 0.478211E-01 5.4 %
FFTs : 0.496782E+01 0.124195E+00 14.1 %
dot products : 0.362083E+00 0.905206E-02 1.0 %
geodesic : 0.848793E+00 0.212198E-01 2.4 %
fmf_dgemm : 0.730109E+00 0.182527E-01 2.1 %
m_diagonalize : 0.421214E-02 0.105303E-03 0.0 %
exchange correlation : 0.248686E+01 0.621716E-01 7.1 %
local pseudopotentials : 0.198466E+00 0.496165E-02 0.6 %
non-local pseudopotentials : 0.977113E+00 0.244278E-01 2.8 %
structure factors : 0.424472E-01 0.106118E-02 0.1 %
phase factors : 0.910759E-04 0.227690E-05 0.0 %
masking and packing : 0.936201E+00 0.234050E-01 2.7 %
queue fft : 0.350716E+01 0.876790E-01 10.0 %
queue fft (serial) : 0.143597E+01 0.358993E-01 4.1 %
queue fft (message passing): 0.198083E+01 0.495208E-01 5.6 %
non-local psp FFM : 0.280075E+00 0.700187E-02 0.8 %
non-local psp FMF : 0.652110E+00 0.163028E-01 1.9 %
non-local psp FFM A : 0.231730E-01 0.579324E-03 0.1 %
non-local psp FFM B : 0.208581E+00 0.521452E-02 0.6 %
>>> JOB COMPLETED AT Wed Jan 3 12:17:55 2018 <<<
Line search:
step= 1.00 grad=-1.3D-06 hess= 1.2D-06 energy= -28.135514 mode=accept
new step= 1.00 predicted energy= -28.135514
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.36901339 -0.45915104 0.16220121
2 C 6.0000 0.09095261 -0.24383417 0.08625607
3 C 6.0000 0.68655331 -0.19450690 -1.26491185
4 C 6.0000 0.68338432 0.64905566 1.10407096
5 H 1.0000 -1.69928604 -1.26915956 -0.48472732
6 H 1.0000 -1.95708739 0.42865267 -0.14898023
7 H 1.0000 -1.69888895 -0.68576013 1.17447852
8 H 1.0000 0.32643340 -0.99934689 -1.90241706
9 H 1.0000 1.77353897 -0.25185473 -1.23855625
10 H 1.0000 0.45348473 0.74314689 -1.80992958
11 H 1.0000 0.34249465 0.41057664 2.10999659
12 H 1.0000 0.42670049 1.71679063 0.94958115
13 H 1.0000 1.77075149 0.60782577 1.10221960
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.6954979085
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5468912203 -1.4924061561 0.5241415808
****************************************************
* *
* 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 Wed Jan 3 12:17:55 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:18:16 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551402E+02 -0.37402E-07 0.19464E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:18:18 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551402E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7497856672E+01 ( -0.57676E+00/electron)
hartree energy : 0.9683830708E+02 ( 0.74491E+01/electron)
exc-corr energy : -0.1036154570E+02 ( -0.79704E+00/electron)
ion-ion energy : 0.7312652344E+02 ( 0.56251E+01/ion)
kinetic (planewave) : 0.2138001116E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073355756E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783234406E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936766142E+03 ( 0.14898E+02/electron)
V_xc. (planewave) : -0.1343567198E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350694703E+01
orbital energies:
0.1650910E-01 ( 0.449eV)
-0.1771539E+00 ( -4.821eV)
-0.1773560E+00 ( -4.826eV)
-0.2061588E+00 ( -5.610eV)
-0.2186871E+00 ( -5.951eV)
-0.2192627E+00 ( -5.966eV)
-0.2680799E+00 ( -7.295eV)
-0.2736134E+00 ( -7.445eV)
-0.2738799E+00 ( -7.453eV)
-0.3517230E+00 ( -9.571eV)
-0.5008853E+00 ( -13.630eV)
-0.5013276E+00 ( -13.642eV)
-0.5973099E+00 ( -16.254eV)
Total PSPW energy : -0.2813551402E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0402, -0.0116, 0.0382 )
spin down ( 0.0402, -0.0116, 0.0382 )
total ( 0.0402, -0.0116, 0.0382 )
ionic ( 0.0080, -0.0221, 0.0077 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8300, -0.2963, -0.7850 ) au
|mu| = 1.1802 au, 2.9996 Debye
Translation force removed: ( 0.00001 -0.00006 0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000010 0.000040 -0.000014 )
2 C ( 0.000031 -0.000116 0.000038 )
3 C ( -0.000014 0.000027 0.000012 )
4 C ( 0.000002 -0.000032 -0.000016 )
5 H ( -0.000027 0.000056 -0.000022 )
6 H ( 0.000009 0.000090 -0.000025 )
7 H ( -0.000034 0.000034 -0.000031 )
8 H ( 0.000021 0.000039 -0.000012 )
9 H ( -0.000013 0.000068 -0.000014 )
10 H ( -0.000049 0.000073 0.000008 )
11 H ( -0.000025 0.000045 -0.000007 )
12 H ( -0.000037 0.000051 -0.000039 )
13 H ( -0.000023 0.000027 0.000022 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.248013E-03
|F|/nion = 0.190779E-04
max|Fatom|= 0.126322E-03 ( 0.006eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205925E+02
main loop : 0.222497E+01
epilogue : 0.162766E+01
total : 0.244451E+02
cputime/step: 0.444993E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.244761E+02 0.489521E+01 100.0 %
i/o time : 0.206576E+01 0.413152E+00 8.4 %
FFTs : 0.657775E+00 0.131555E+00 2.7 %
dot products : 0.975021E-01 0.195004E-01 0.4 %
geodesic : 0.465999E-01 0.931997E-02 0.2 %
fmf_dgemm : 0.437932E-01 0.875864E-02 0.2 %
m_diagonalize : 0.415087E-03 0.830173E-04 0.0 %
exchange correlation : 0.312121E+00 0.624243E-01 1.3 %
local pseudopotentials : 0.480842E+00 0.961684E-01 2.0 %
non-local pseudopotentials : 0.150855E+00 0.301710E-01 0.6 %
structure factors : 0.865639E-02 0.173128E-02 0.0 %
phase factors : 0.829697E-04 0.165939E-04 0.0 %
masking and packing : 0.134240E+00 0.268480E-01 0.5 %
queue fft : 0.438333E+00 0.876666E-01 1.8 %
queue fft (serial) : 0.180520E+00 0.361040E-01 0.7 %
queue fft (message passing): 0.246752E+00 0.493503E-01 1.0 %
non-local psp FFM : 0.348639E-01 0.697279E-02 0.1 %
non-local psp FMF : 0.816853E-01 0.163371E-01 0.3 %
non-local psp FFM A : 0.278493E-02 0.556985E-03 0.0 %
non-local psp FFM B : 0.257881E-01 0.515761E-02 0.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:18:20 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -28.13551402 -8.5D-08 0.00004 0.00002 0.00168 0.00444 1277.4
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 1.47771 0.00003
2 Stretch 1 5 1.08798 0.00001
3 Stretch 1 6 1.10944 -0.00003
4 Stretch 1 7 1.08852 0.00001
5 Stretch 2 3 1.47744 0.00003
6 Stretch 2 4 1.47790 0.00003
7 Stretch 3 8 1.08806 0.00001
8 Stretch 3 9 1.08882 0.00001
9 Stretch 3 10 1.10931 -0.00003
10 Stretch 4 11 1.08856 0.00001
11 Stretch 4 12 1.10897 -0.00004
12 Stretch 4 13 1.08815 0.00001
13 Bend 1 2 3 116.75366 0.00001
14 Bend 1 2 4 116.65941 0.00001
15 Bend 2 1 5 112.19998 -0.00002
16 Bend 2 1 6 113.12149 0.00004
17 Bend 2 1 7 112.18130 -0.00002
18 Bend 2 3 8 112.19211 -0.00002
19 Bend 2 3 9 112.24433 -0.00002
20 Bend 2 3 10 113.13164 0.00004
21 Bend 2 4 11 112.24211 -0.00002
22 Bend 2 4 12 113.13965 0.00004
23 Bend 2 4 13 112.11766 -0.00002
24 Bend 3 2 4 116.61936 0.00001
25 Bend 5 1 6 105.55026 -0.00001
26 Bend 5 1 7 107.81699 0.00001
27 Bend 6 1 7 105.47366 -0.00001
28 Bend 8 3 9 107.79674 0.00001
29 Bend 8 3 10 105.53565 -0.00001
30 Bend 9 3 10 105.43602 -0.00001
31 Bend 11 4 12 105.49665 -0.00000
32 Bend 11 4 13 107.83052 0.00001
33 Bend 12 4 13 105.51789 -0.00001
34 Torsion 1 2 3 8 -45.96579 0.00002
35 Torsion 1 2 3 9 -167.53158 0.00004
36 Torsion 1 2 3 10 73.29718 0.00003
37 Torsion 1 2 4 11 47.51842 -0.00000
38 Torsion 1 2 4 12 -71.73554 -0.00001
39 Torsion 1 2 4 13 169.07227 -0.00002
40 Torsion 3 2 1 5 46.73407 -0.00001
41 Torsion 3 2 1 6 -72.54633 -0.00001
42 Torsion 3 2 1 7 168.28600 -0.00002
43 Torsion 3 2 4 11 -167.88914 0.00003
44 Torsion 3 2 4 12 72.85690 0.00002
45 Torsion 3 2 4 13 -46.33529 0.00001
46 Torsion 4 2 1 5 -168.72152 0.00003
47 Torsion 4 2 1 6 71.99809 0.00002
48 Torsion 4 2 1 7 -47.16958 0.00001
49 Torsion 4 2 3 8 169.47550 -0.00001
50 Torsion 4 2 3 9 47.90970 0.00001
51 Torsion 4 2 3 10 -71.26154 -0.00000
****************************************************
* *
* 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 Wed Jan 3 12:18:20 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:18:41 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551373E+02 -0.28932E-06 0.51575E-05
20 -0.2813551428E+02 -0.76991E-07 0.97809E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:18:51 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551428E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7496039131E+01 ( -0.57662E+00/electron)
hartree energy : 0.9684495698E+02 ( 0.74496E+01/electron)
exc-corr energy : -0.1036170446E+02 ( -0.79705E+00/electron)
ion-ion energy : 0.7313130372E+02 ( 0.56255E+01/ion)
kinetic (planewave) : 0.2138023984E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073471827E+03 ( -0.15950E+02/electron)
V_nl (planewave) : -0.1783127650E+01 ( -0.13716E+00/electron)
V_Coul (planewave) : 0.1936899140E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343588257E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350605942E+01
orbital energies:
0.1653681E-01 ( 0.450eV)
-0.1770538E+00 ( -4.818eV)
-0.1772529E+00 ( -4.823eV)
-0.2060958E+00 ( -5.608eV)
-0.2186132E+00 ( -5.949eV)
-0.2191899E+00 ( -5.965eV)
-0.2680469E+00 ( -7.294eV)
-0.2735390E+00 ( -7.443eV)
-0.2738057E+00 ( -7.451eV)
-0.3516476E+00 ( -9.569eV)
-0.5008025E+00 ( -13.628eV)
-0.5012431E+00 ( -13.640eV)
-0.5972658E+00 ( -16.253eV)
Total PSPW energy : -0.2813551428E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0404, -0.0121, 0.0384 )
spin down ( 0.0404, -0.0121, 0.0384 )
total ( 0.0404, -0.0121, 0.0384 )
ionic ( 0.0082, -0.0226, 0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8292, -0.2955, -0.7842 ) au
|mu| = 1.1789 au, 2.9964 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.211115E+02
main loop : 0.104978E+02
epilogue : 0.129337E+01
total : 0.329027E+02
cputime/step: 0.328057E+00 ( 32 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.329339E+02 0.102918E+01 100.0 %
i/o time : 0.174861E+01 0.546440E-01 5.3 %
FFTs : 0.398320E+01 0.124475E+00 12.1 %
dot products : 0.277543E+00 0.867321E-02 0.8 %
geodesic : 0.658278E+00 0.205712E-01 2.0 %
fmf_dgemm : 0.566090E+00 0.176903E-01 1.7 %
m_diagonalize : 0.328564E-02 0.102676E-03 0.0 %
exchange correlation : 0.199324E+01 0.622888E-01 6.1 %
local pseudopotentials : 0.206219E+00 0.644434E-02 0.6 %
non-local pseudopotentials : 0.779495E+00 0.243592E-01 2.4 %
structure factors : 0.343258E-01 0.107268E-02 0.1 %
phase factors : 0.910749E-04 0.284609E-05 0.0 %
masking and packing : 0.757086E+00 0.236589E-01 2.3 %
queue fft : 0.281814E+01 0.880669E-01 8.6 %
queue fft (serial) : 0.115077E+01 0.359615E-01 3.5 %
queue fft (message passing): 0.159554E+01 0.498605E-01 4.8 %
non-local psp FFM : 0.221605E+00 0.692517E-02 0.7 %
non-local psp FMF : 0.522211E+00 0.163191E-01 1.6 %
non-local psp FFM A : 0.184288E-01 0.575899E-03 0.1 %
non-local psp FFM B : 0.166680E+00 0.520874E-02 0.5 %
>>> JOB COMPLETED AT Wed Jan 3 12:18:53 2018 <<<
Line search:
step= 1.00 grad=-8.9D-07 hess= 6.3D-07 energy= -28.135514 mode=downhill
new step= 0.71 predicted energy= -28.135514
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.36878695 -0.45926845 0.16224638
2 C 6.0000 0.09129058 -0.24470648 0.08656826
3 C 6.0000 0.68654724 -0.19467740 -1.26471318
4 C 6.0000 0.68336513 0.64881571 1.10400307
5 H 1.0000 -1.69952592 -1.26896193 -0.48482928
6 H 1.0000 -1.95602574 0.42908142 -0.14905940
7 H 1.0000 -1.69911171 -0.68563730 1.17442800
8 H 1.0000 0.32641072 -0.99917980 -1.90262590
9 H 1.0000 1.77355742 -0.25168849 -1.23879125
10 H 1.0000 0.45295902 0.74332841 -1.80896457
11 H 1.0000 0.34248516 0.41085632 2.11005184
12 H 1.0000 0.42610466 1.71632687 0.94871493
13 H 1.0000 1.77074856 0.60814596 1.10225292
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.7012954174
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5519855039 -1.5056358751 0.5287537059
****************************************************
* *
* 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 Wed Jan 3 12:18:53 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:19:14 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551447E+02 -0.20189E-07 0.43260E-06
20 -0.2813551448E+02 -0.11377E-07 0.58085E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:19:22 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551448E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7497015362E+01 ( -0.57669E+00/electron)
hartree energy : 0.9684255804E+02 ( 0.74494E+01/electron)
exc-corr energy : -0.1036162617E+02 ( -0.79705E+00/electron)
ion-ion energy : 0.7312990562E+02 ( 0.56254E+01/ion)
kinetic (planewave) : 0.2138008515E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073432699E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783167242E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936851161E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343577947E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350654140E+01
orbital energies:
0.1650847E-01 ( 0.449eV)
-0.1771053E+00 ( -4.819eV)
-0.1773054E+00 ( -4.825eV)
-0.2061275E+00 ( -5.609eV)
-0.2186450E+00 ( -5.950eV)
-0.2192213E+00 ( -5.965eV)
-0.2680705E+00 ( -7.295eV)
-0.2735784E+00 ( -7.445eV)
-0.2738449E+00 ( -7.452eV)
-0.3516888E+00 ( -9.570eV)
-0.5008422E+00 ( -13.629eV)
-0.5012832E+00 ( -13.641eV)
-0.5973037E+00 ( -16.254eV)
Total PSPW energy : -0.2813551448E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0403, -0.0120, 0.0383 )
spin down ( 0.0403, -0.0120, 0.0383 )
total ( 0.0403, -0.0120, 0.0383 )
ionic ( 0.0081, -0.0225, 0.0078 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8291, -0.2954, -0.7841 ) au
|mu| = 1.1788 au, 2.9960 Debye
Translation force removed: ( -0.00001 -0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000056 0.000036 -0.000012 )
2 C ( 0.000011 -0.000064 0.000016 )
3 C ( 0.000014 0.000035 -0.000046 )
4 C ( 0.000022 0.000017 0.000027 )
5 H ( -0.000013 -0.000005 -0.000008 )
6 H ( 0.000042 -0.000006 0.000007 )
7 H ( -0.000019 -0.000025 -0.000007 )
8 H ( 0.000040 -0.000022 -0.000001 )
9 H ( 0.000016 0.000011 0.000003 )
10 H ( -0.000014 -0.000024 0.000037 )
11 H ( -0.000006 -0.000009 0.000020 )
12 H ( 0.000000 -0.000040 -0.000006 )
13 H ( 0.000005 -0.000025 0.000043 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.162263E-03
|F|/nion = 0.124818E-04
max|Fatom|= 0.671480E-04 ( 0.003eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205896E+02
main loop : 0.889367E+01
epilogue : 0.137978E+01
total : 0.308631E+02
cputime/step: 0.342064E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.308949E+02 0.118827E+01 100.0 %
i/o time : 0.181775E+01 0.699133E-01 5.9 %
FFTs : 0.324099E+01 0.124653E+00 10.5 %
dot products : 0.277360E+00 0.106677E-01 0.9 %
geodesic : 0.514438E+00 0.197861E-01 1.7 %
fmf_dgemm : 0.442774E+00 0.170298E-01 1.4 %
m_diagonalize : 0.263094E-02 0.101190E-03 0.0 %
exchange correlation : 0.162152E+01 0.623662E-01 5.2 %
local pseudopotentials : 0.474730E+00 0.182588E-01 1.5 %
non-local pseudopotentials : 0.662882E+00 0.254955E-01 2.1 %
structure factors : 0.303991E-01 0.116920E-02 0.1 %
phase factors : 0.939369E-04 0.361296E-05 0.0 %
masking and packing : 0.613111E+00 0.235812E-01 2.0 %
queue fft : 0.228918E+01 0.880455E-01 7.4 %
queue fft (serial) : 0.933307E+00 0.358964E-01 3.0 %
queue fft (message passing): 0.129767E+01 0.499103E-01 4.2 %
non-local psp FFM : 0.180311E+00 0.693502E-02 0.6 %
non-local psp FMF : 0.424142E+00 0.163131E-01 1.4 %
non-local psp FFM A : 0.150335E-01 0.578211E-03 0.0 %
non-local psp FFM B : 0.135107E+00 0.519641E-02 0.4 %
>>> JOB COMPLETED AT Wed Jan 3 12:19:24 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -28.13551448 -4.6D-07 0.00005 0.00002 0.00071 0.00201 1342.6
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 1.47770 -0.00005
2 Stretch 1 5 1.08798 -0.00001
3 Stretch 1 6 1.10947 0.00002
4 Stretch 1 7 1.08852 -0.00001
5 Stretch 2 3 1.47743 -0.00005
6 Stretch 2 4 1.47787 -0.00004
7 Stretch 3 8 1.08805 -0.00001
8 Stretch 3 9 1.08881 -0.00001
9 Stretch 3 10 1.10934 0.00003
10 Stretch 4 11 1.08856 -0.00001
11 Stretch 4 12 1.10900 0.00002
12 Stretch 4 13 1.08815 -0.00001
13 Bend 1 2 3 116.73431 0.00000
14 Bend 1 2 4 116.63976 0.00000
15 Bend 2 1 5 112.20802 -0.00001
16 Bend 2 1 6 113.10102 0.00003
17 Bend 2 1 7 112.18898 -0.00001
18 Bend 2 3 8 112.19968 -0.00001
19 Bend 2 3 9 112.25229 -0.00001
20 Bend 2 3 10 113.11111 0.00002
21 Bend 2 4 11 112.24961 -0.00001
22 Bend 2 4 12 113.11930 0.00002
23 Bend 2 4 13 112.12580 -0.00001
24 Bend 3 2 4 116.60124 0.00000
25 Bend 5 1 6 105.55180 -0.00001
26 Bend 5 1 7 107.81969 0.00001
27 Bend 6 1 7 105.47417 -0.00000
28 Bend 8 3 9 107.79950 0.00001
29 Bend 8 3 10 105.53738 -0.00001
30 Bend 9 3 10 105.43656 -0.00001
31 Bend 11 4 12 105.49726 -0.00000
32 Bend 11 4 13 107.83310 0.00001
33 Bend 12 4 13 105.51942 -0.00001
34 Torsion 1 2 3 8 -46.00589 0.00002
35 Torsion 1 2 3 9 -167.58663 0.00002
36 Torsion 1 2 3 10 73.25024 0.00002
37 Torsion 1 2 4 11 47.56076 0.00000
38 Torsion 1 2 4 12 -71.68497 -0.00000
39 Torsion 1 2 4 13 169.12936 -0.00000
40 Torsion 3 2 1 5 46.77127 -0.00000
41 Torsion 3 2 1 6 -72.50241 -0.00000
42 Torsion 3 2 1 7 168.33819 -0.00000
43 Torsion 3 2 4 11 -167.94332 0.00001
44 Torsion 3 2 4 12 72.81095 0.00001
45 Torsion 3 2 4 13 -46.37472 0.00001
46 Torsion 4 2 1 5 -168.78053 0.00001
47 Torsion 4 2 1 6 71.94578 0.00001
48 Torsion 4 2 1 7 -47.21361 0.00001
49 Torsion 4 2 3 8 169.53212 0.00001
50 Torsion 4 2 3 9 47.95138 0.00001
51 Torsion 4 2 3 10 -71.21175 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 Wed Jan 3 12:19:25 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:19:46 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551414E+02 -0.13285E-06 0.19896E-05
20 -0.2813551423E+02 -0.88805E-07 0.57071E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:19:54 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551423E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7496516683E+01 ( -0.57666E+00/electron)
hartree energy : 0.9684169574E+02 ( 0.74494E+01/electron)
exc-corr energy : -0.1036153776E+02 ( -0.79704E+00/electron)
ion-ion energy : 0.7312857457E+02 ( 0.56253E+01/ion)
kinetic (planewave) : 0.2137959971E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073407908E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783055666E+01 ( -0.13716E+00/electron)
V_Coul (planewave) : 0.1936833915E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343566138E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350638776E+01
orbital energies:
0.1651461E-01 ( 0.449eV)
-0.1770676E+00 ( -4.818eV)
-0.1772651E+00 ( -4.824eV)
-0.2061031E+00 ( -5.608eV)
-0.2186695E+00 ( -5.950eV)
-0.2192480E+00 ( -5.966eV)
-0.2681001E+00 ( -7.295eV)
-0.2735202E+00 ( -7.443eV)
-0.2737860E+00 ( -7.450eV)
-0.3516683E+00 ( -9.569eV)
-0.5008186E+00 ( -13.628eV)
-0.5012598E+00 ( -13.640eV)
-0.5972667E+00 ( -16.253eV)
Total PSPW energy : -0.2813551423E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0404, -0.0122, 0.0384 )
spin down ( 0.0404, -0.0122, 0.0384 )
total ( 0.0404, -0.0122, 0.0384 )
ionic ( 0.0082, -0.0227, 0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8287, -0.2950, -0.7838 ) au
|mu| = 1.1782 au, 2.9945 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205792E+02
main loop : 0.859458E+01
epilogue : 0.133560E+01
total : 0.305094E+02
cputime/step: 0.330561E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.305410E+02 0.117466E+01 100.0 %
i/o time : 0.177437E+01 0.682451E-01 5.8 %
FFTs : 0.323992E+01 0.124612E+00 10.6 %
dot products : 0.224313E+00 0.862743E-02 0.7 %
geodesic : 0.515332E+00 0.198205E-01 1.7 %
fmf_dgemm : 0.441660E+00 0.169869E-01 1.4 %
m_diagonalize : 0.269913E-02 0.103813E-03 0.0 %
exchange correlation : 0.162800E+01 0.626156E-01 5.3 %
local pseudopotentials : 0.200803E+00 0.772319E-02 0.7 %
non-local pseudopotentials : 0.623039E+00 0.239630E-01 2.0 %
structure factors : 0.280829E-01 0.108011E-02 0.1 %
phase factors : 0.791540E-04 0.304438E-05 0.0 %
masking and packing : 0.626506E+00 0.240964E-01 2.1 %
queue fft : 0.230797E+01 0.887682E-01 7.6 %
queue fft (serial) : 0.933872E+00 0.359182E-01 3.1 %
queue fft (message passing): 0.131443E+01 0.505550E-01 4.3 %
non-local psp FFM : 0.178970E+00 0.688347E-02 0.6 %
non-local psp FMF : 0.414754E+00 0.159521E-01 1.4 %
non-local psp FFM A : 0.146356E-01 0.562906E-03 0.0 %
non-local psp FFM B : 0.132037E+00 0.507835E-02 0.4 %
>>> JOB COMPLETED AT Wed Jan 3 12:19:56 2018 <<<
Line search:
step= 1.00 grad=-3.6D-07 hess= 6.1D-07 energy= -28.135514 mode=bracket
new step= 0.29 predicted energy= -28.135515
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.36877885 -0.45929175 0.16225863
2 C 6.0000 0.09136987 -0.24490851 0.08663688
3 C 6.0000 0.68656131 -0.19471208 -1.26471323
4 C 6.0000 0.68337970 0.64878220 1.10401538
5 H 1.0000 -1.69966451 -1.26891480 -0.48484119
6 H 1.0000 -1.95572448 0.42921400 -0.14905474
7 H 1.0000 -1.69923113 -0.68565679 1.17440877
8 H 1.0000 0.32650424 -0.99918834 -1.90271850
9 H 1.0000 1.77358794 -0.25160891 -1.23891786
10 H 1.0000 0.45275833 0.74334664 -1.80872321
11 H 1.0000 0.34251101 0.41096044 2.11010919
12 H 1.0000 0.42597001 1.71619340 0.94846623
13 H 1.0000 1.77077473 0.60821935 1.10235547
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.7003094552
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5530818696 -1.5084093197 0.5296336920
****************************************************
* *
* 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 Wed Jan 3 12:19:56 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:20:16 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551448E+02 -0.46693E-07 0.97114E-06
20 -0.2813551451E+02 -0.29006E-07 0.19315E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:20:25 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551451E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7496989390E+01 ( -0.57669E+00/electron)
hartree energy : 0.9684218515E+02 ( 0.74494E+01/electron)
exc-corr energy : -0.1036159348E+02 ( -0.79705E+00/electron)
ion-ion energy : 0.7312951783E+02 ( 0.56253E+01/ion)
kinetic (planewave) : 0.2137996780E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073424452E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783146604E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936843703E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343573568E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350654849E+01
orbital energies:
0.1650564E-01 ( 0.449eV)
-0.1770993E+00 ( -4.819eV)
-0.1772986E+00 ( -4.825eV)
-0.2061260E+00 ( -5.609eV)
-0.2186561E+00 ( -5.950eV)
-0.2192325E+00 ( -5.966eV)
-0.2680825E+00 ( -7.295eV)
-0.2735668E+00 ( -7.444eV)
-0.2738330E+00 ( -7.451eV)
-0.3516878E+00 ( -9.570eV)
-0.5008400E+00 ( -13.629eV)
-0.5012807E+00 ( -13.641eV)
-0.5972969E+00 ( -16.253eV)
Total PSPW energy : -0.2813551451E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0403, -0.0121, 0.0383 )
spin down ( 0.0403, -0.0121, 0.0383 )
total ( 0.0403, -0.0121, 0.0383 )
ionic ( 0.0081, -0.0225, 0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8287, -0.2947, -0.7836 ) au
|mu| = 1.1779 au, 2.9938 Debye
Translation force removed: ( -0.00000 -0.00002 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000028 0.000055 -0.000017 )
2 C ( 0.000034 -0.000123 0.000033 )
3 C ( -0.000005 0.000046 -0.000021 )
4 C ( 0.000004 0.000011 0.000001 )
5 H ( -0.000020 0.000027 -0.000019 )
6 H ( 0.000041 0.000018 0.000004 )
7 H ( -0.000024 0.000000 -0.000016 )
8 H ( 0.000032 -0.000001 -0.000005 )
9 H ( 0.000004 0.000046 -0.000001 )
10 H ( -0.000033 -0.000009 0.000034 )
11 H ( -0.000022 0.000017 0.000009 )
12 H ( -0.000007 -0.000027 -0.000018 )
13 H ( -0.000006 -0.000003 0.000033 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.193129E-03
|F|/nion = 0.148560E-04
max|Fatom|= 0.132362E-03 ( 0.007eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205901E+02
main loop : 0.891717E+01
epilogue : 0.123985E+01
total : 0.307471E+02
cputime/step: 0.342968E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.307789E+02 0.118380E+01 100.0 %
i/o time : 0.167584E+01 0.644554E-01 5.4 %
FFTs : 0.324023E+01 0.124624E+00 10.5 %
dot products : 0.287509E+00 0.110581E-01 0.9 %
geodesic : 0.515163E+00 0.198140E-01 1.7 %
fmf_dgemm : 0.441617E+00 0.169853E-01 1.4 %
m_diagonalize : 0.275492E-02 0.105958E-03 0.0 %
exchange correlation : 0.162163E+01 0.623705E-01 5.3 %
local pseudopotentials : 0.478653E+00 0.184097E-01 1.6 %
non-local pseudopotentials : 0.654954E+00 0.251906E-01 2.1 %
structure factors : 0.306430E-01 0.117858E-02 0.1 %
phase factors : 0.870218E-04 0.334699E-05 0.0 %
masking and packing : 0.628890E+00 0.241881E-01 2.0 %
queue fft : 0.231059E+01 0.888689E-01 7.5 %
queue fft (serial) : 0.933216E+00 0.358929E-01 3.0 %
queue fft (message passing): 0.131746E+01 0.506715E-01 4.3 %
non-local psp FFM : 0.181291E+00 0.697274E-02 0.6 %
non-local psp FMF : 0.415000E+00 0.159615E-01 1.3 %
non-local psp FFM A : 0.144548E-01 0.555956E-03 0.0 %
non-local psp FFM B : 0.132334E+00 0.508979E-02 0.4 %
>>> JOB COMPLETED AT Wed Jan 3 12:20:26 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -28.13551451 -2.5D-08 0.00004 0.00002 0.00021 0.00057 1404.1
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 1.47774 -0.00000
2 Stretch 1 5 1.08799 0.00000
3 Stretch 1 6 1.10944 0.00002
4 Stretch 1 7 1.08853 -0.00000
5 Stretch 2 3 1.47747 -0.00000
6 Stretch 2 4 1.47791 0.00000
7 Stretch 3 8 1.08806 -0.00000
8 Stretch 3 9 1.08882 0.00000
9 Stretch 3 10 1.10931 0.00002
10 Stretch 4 11 1.08857 -0.00000
11 Stretch 4 12 1.10897 0.00002
12 Stretch 4 13 1.08815 -0.00000
13 Bend 1 2 3 116.72983 0.00001
14 Bend 1 2 4 116.63487 0.00001
15 Bend 2 1 5 112.21155 -0.00002
16 Bend 2 1 6 113.09169 0.00004
17 Bend 2 1 7 112.19233 -0.00002
18 Bend 2 3 8 112.20292 -0.00001
19 Bend 2 3 9 112.25548 -0.00001
20 Bend 2 3 10 113.10185 0.00003
21 Bend 2 4 11 112.25272 -0.00001
22 Bend 2 4 12 113.11019 0.00003
23 Bend 2 4 13 112.12955 -0.00002
24 Bend 3 2 4 116.59714 -0.00000
25 Bend 5 1 6 105.55517 -0.00001
26 Bend 5 1 7 107.81600 0.00001
27 Bend 6 1 7 105.47699 -0.00000
28 Bend 8 3 9 107.79591 0.00001
29 Bend 8 3 10 105.54076 -0.00001
30 Bend 9 3 10 105.43971 -0.00001
31 Bend 11 4 12 105.50001 -0.00000
32 Bend 11 4 13 107.82938 0.00001
33 Bend 12 4 13 105.52266 -0.00000
34 Torsion 1 2 3 8 -46.02110 0.00002
35 Torsion 1 2 3 9 -167.60185 0.00004
36 Torsion 1 2 3 10 73.23520 0.00003
37 Torsion 1 2 4 11 47.57057 0.00000
38 Torsion 1 2 4 12 -71.67452 -0.00001
39 Torsion 1 2 4 13 169.13935 -0.00001
40 Torsion 3 2 1 5 46.78054 -0.00000
41 Torsion 3 2 1 6 -72.49344 -0.00001
42 Torsion 3 2 1 7 168.34768 -0.00002
43 Torsion 3 2 4 11 -167.95619 0.00003
44 Torsion 3 2 4 12 72.79872 0.00002
45 Torsion 3 2 4 13 -46.38741 0.00001
46 Torsion 4 2 1 5 -168.79383 0.00002
47 Torsion 4 2 1 6 71.93218 0.00002
48 Torsion 4 2 1 7 -47.22670 0.00001
49 Torsion 4 2 3 8 169.53976 -0.00000
50 Torsion 4 2 3 9 47.95901 0.00001
51 Torsion 4 2 3 10 -71.20395 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -28.13551451 -2.5D-08 0.00004 0.00002 0.00021 0.00057 1404.1
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 1.47774 -0.00000
2 Stretch 1 5 1.08799 0.00000
3 Stretch 1 6 1.10944 0.00002
4 Stretch 1 7 1.08853 -0.00000
5 Stretch 2 3 1.47747 -0.00000
6 Stretch 2 4 1.47791 0.00000
7 Stretch 3 8 1.08806 -0.00000
8 Stretch 3 9 1.08882 0.00000
9 Stretch 3 10 1.10931 0.00002
10 Stretch 4 11 1.08857 -0.00000
11 Stretch 4 12 1.10897 0.00002
12 Stretch 4 13 1.08815 -0.00000
13 Bend 1 2 3 116.72983 0.00001
14 Bend 1 2 4 116.63487 0.00001
15 Bend 2 1 5 112.21155 -0.00002
16 Bend 2 1 6 113.09169 0.00004
17 Bend 2 1 7 112.19233 -0.00002
18 Bend 2 3 8 112.20292 -0.00001
19 Bend 2 3 9 112.25548 -0.00001
20 Bend 2 3 10 113.10185 0.00003
21 Bend 2 4 11 112.25272 -0.00001
22 Bend 2 4 12 113.11019 0.00003
23 Bend 2 4 13 112.12955 -0.00002
24 Bend 3 2 4 116.59714 -0.00000
25 Bend 5 1 6 105.55517 -0.00001
26 Bend 5 1 7 107.81600 0.00001
27 Bend 6 1 7 105.47699 -0.00000
28 Bend 8 3 9 107.79591 0.00001
29 Bend 8 3 10 105.54076 -0.00001
30 Bend 9 3 10 105.43971 -0.00001
31 Bend 11 4 12 105.50001 -0.00000
32 Bend 11 4 13 107.82938 0.00001
33 Bend 12 4 13 105.52266 -0.00000
34 Torsion 1 2 3 8 -46.02110 0.00002
35 Torsion 1 2 3 9 -167.60185 0.00004
36 Torsion 1 2 3 10 73.23520 0.00003
37 Torsion 1 2 4 11 47.57057 0.00000
38 Torsion 1 2 4 12 -71.67452 -0.00001
39 Torsion 1 2 4 13 169.13935 -0.00001
40 Torsion 3 2 1 5 46.78054 -0.00000
41 Torsion 3 2 1 6 -72.49344 -0.00001
42 Torsion 3 2 1 7 168.34768 -0.00002
43 Torsion 3 2 4 11 -167.95619 0.00003
44 Torsion 3 2 4 12 72.79872 0.00002
45 Torsion 3 2 4 13 -46.38741 0.00001
46 Torsion 4 2 1 5 -168.79383 0.00002
47 Torsion 4 2 1 6 71.93218 0.00002
48 Torsion 4 2 1 7 -47.22670 0.00001
49 Torsion 4 2 3 8 169.53976 -0.00000
50 Torsion 4 2 3 9 47.95901 0.00001
51 Torsion 4 2 3 10 -71.20395 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.36877885 -0.45929175 0.16225863
2 C 6.0000 0.09136987 -0.24490851 0.08663688
3 C 6.0000 0.68656131 -0.19471208 -1.26471323
4 C 6.0000 0.68337970 0.64878220 1.10401538
5 H 1.0000 -1.69966451 -1.26891480 -0.48484119
6 H 1.0000 -1.95572448 0.42921400 -0.14905474
7 H 1.0000 -1.69923113 -0.68565679 1.17440877
8 H 1.0000 0.32650424 -0.99918834 -1.90271850
9 H 1.0000 1.77358794 -0.25160891 -1.23891786
10 H 1.0000 0.45275833 0.74334664 -1.80872321
11 H 1.0000 0.34251101 0.41096044 2.11010919
12 H 1.0000 0.42597001 1.71619340 0.94846623
13 H 1.0000 1.77077473 0.60821935 1.10235547
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.7003094552
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5530818696 -1.5084093197 0.5296336920
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 1.47774 -0.01576
2 Stretch 1 5 1.08799 -0.00633
3 Stretch 1 6 1.10944 0.01523
4 Stretch 1 7 1.08853 -0.00569
5 Stretch 2 3 1.47747 -0.01601
6 Stretch 2 4 1.47791 -0.01568
7 Stretch 3 8 1.08806 -0.00626
8 Stretch 3 9 1.08882 -0.00542
9 Stretch 3 10 1.10931 0.01507
10 Stretch 4 11 1.08857 -0.00562
11 Stretch 4 12 1.10897 0.01483
12 Stretch 4 13 1.08815 -0.00605
13 Bend 1 2 3 116.72983 -1.72151
14 Bend 1 2 4 116.63487 -1.82202
15 Bend 2 1 5 112.21155 1.34605
16 Bend 2 1 6 113.09169 2.74301
17 Bend 2 1 7 112.19233 1.32396
18 Bend 2 3 8 112.20292 1.33432
19 Bend 2 3 9 112.25548 1.38468
20 Bend 2 3 10 113.10185 2.75210
21 Bend 2 4 11 112.25272 1.39702
22 Bend 2 4 12 113.11019 2.77042
23 Bend 2 4 13 112.12955 1.27380
24 Bend 3 2 4 116.59714 -1.85848
25 Bend 5 1 6 105.55517 -2.98684
26 Bend 5 1 7 107.81600 0.23824
27 Bend 6 1 7 105.47699 -3.06805
28 Bend 8 3 9 107.79591 0.21985
29 Bend 8 3 10 105.54076 -2.99871
30 Bend 9 3 10 105.43971 -3.10269
31 Bend 11 4 12 105.50001 -3.05428
32 Bend 11 4 13 107.82938 0.24048
33 Bend 12 4 13 105.52266 -3.03163
34 Torsion 1 2 3 8 -46.02110 -3.49159
35 Torsion 1 2 3 9 -167.60185 -5.65140
36 Torsion 1 2 3 10 73.23520 -4.52227
37 Torsion 1 2 4 11 47.57057 5.03793
38 Torsion 1 2 4 12 -71.67452 6.08342
39 Torsion 1 2 4 13 169.13935 7.18789
40 Torsion 3 2 1 5 46.78054 4.25008
41 Torsion 3 2 1 6 -72.49344 5.26352
42 Torsion 3 2 1 7 168.34768 6.39776
43 Torsion 3 2 4 11 -167.95619 -6.00484
44 Torsion 3 2 4 12 72.79872 -4.95935
45 Torsion 3 2 4 13 -46.38741 -3.85487
46 Torsion 4 2 1 5 -168.79383 -6.84136
47 Torsion 4 2 1 6 71.93218 -5.82792
48 Torsion 4 2 1 7 -47.22670 -4.69368
49 Torsion 4 2 3 8 169.53976 7.58664
50 Torsion 4 2 3 9 47.95901 5.42683
51 Torsion 4 2 3 10 -71.20395 6.55596
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.79252 | 1.47774
3 C | 2 C | 2.79201 | 1.47747
4 C | 2 C | 2.79284 | 1.47791
5 H | 1 C | 2.05599 | 1.08799
6 H | 1 C | 2.09654 | 1.10944
7 H | 1 C | 2.05701 | 1.08853
8 H | 3 C | 2.05613 | 1.08806
9 H | 3 C | 2.05757 | 1.08882
10 H | 3 C | 2.09629 | 1.10931
11 H | 4 C | 2.05709 | 1.08857
12 H | 4 C | 2.09566 | 1.10897
13 H | 4 C | 2.05631 | 1.08815
------------------------------------------------------------------------------
number of included internuclear distances: 12
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 H | 112.21
2 C | 1 C | 6 H | 113.09
2 C | 1 C | 7 H | 112.19
5 H | 1 C | 6 H | 105.56
5 H | 1 C | 7 H | 107.82
6 H | 1 C | 7 H | 105.48
1 C | 2 C | 3 C | 116.73
1 C | 2 C | 4 C | 116.63
3 C | 2 C | 4 C | 116.60
2 C | 3 C | 8 H | 112.20
2 C | 3 C | 9 H | 112.26
2 C | 3 C | 10 H | 113.10
8 H | 3 C | 9 H | 107.80
8 H | 3 C | 10 H | 105.54
9 H | 3 C | 10 H | 105.44
2 C | 4 C | 11 H | 112.25
2 C | 4 C | 12 H | 113.11
2 C | 4 C | 13 H | 112.13
11 H | 4 C | 12 H | 105.50
11 H | 4 C | 13 H | 107.83
12 H | 4 C | 13 H | 105.52
------------------------------------------------------------------------------
number of included internuclear angles: 21
==============================================================================
Task times cpu: 1366.2s wall: 1403.9s
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 Wed Jan 3 12:20:27 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 12:20:48 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551452E+02 -0.12010E-07 0.20405E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 12:20:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551452E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7496994031E+01 ( -0.57669E+00/electron)
hartree energy : 0.9684218046E+02 ( 0.74494E+01/electron)
exc-corr energy : -0.1036159334E+02 ( -0.79705E+00/electron)
ion-ion energy : 0.7312951783E+02 ( 0.56253E+01/ion)
kinetic (planewave) : 0.2137996629E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073424394E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783146356E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936843609E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343573548E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350655091E+01
orbital energies:
0.1650561E-01 ( 0.449eV)
-0.1770995E+00 ( -4.819eV)
-0.1772988E+00 ( -4.825eV)
-0.2061262E+00 ( -5.609eV)
-0.2186564E+00 ( -5.950eV)
-0.2192328E+00 ( -5.966eV)
-0.2680827E+00 ( -7.295eV)
-0.2735670E+00 ( -7.444eV)
-0.2738331E+00 ( -7.451eV)
-0.3516880E+00 ( -9.570eV)
-0.5008402E+00 ( -13.629eV)
-0.5012810E+00 ( -13.641eV)
-0.5972971E+00 ( -16.253eV)
Total PSPW energy : -0.2813551452E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0403, -0.0121, 0.0383 )
spin down ( 0.0403, -0.0121, 0.0383 )
total ( 0.0403, -0.0121, 0.0383 )
ionic ( 0.0081, -0.0225, 0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8286, -0.2947, -0.7836 ) au
|mu| = 1.1779 au, 2.9937 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.209370E+02
main loop : 0.190021E+01
epilogue : 0.119046E+01
total : 0.240276E+02
cputime/step: 0.380042E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.240590E+02 0.481181E+01 100.0 %
i/o time : 0.163001E+01 0.326002E+00 6.8 %
FFTs : 0.656648E+00 0.131330E+00 2.7 %
dot products : 0.366467E-01 0.732934E-02 0.2 %
geodesic : 0.468173E-01 0.936346E-02 0.2 %
fmf_dgemm : 0.435870E-01 0.871739E-02 0.2 %
m_diagonalize : 0.422238E-03 0.844477E-04 0.0 %
exchange correlation : 0.312663E+00 0.625326E-01 1.3 %
local pseudopotentials : 0.198139E+00 0.396278E-01 0.8 %
non-local pseudopotentials : 0.118455E+00 0.236910E-01 0.5 %
structure factors : 0.633876E-02 0.126775E-02 0.0 %
phase factors : 0.103951E-03 0.207901E-04 0.0 %
masking and packing : 0.138333E+00 0.276667E-01 0.6 %
queue fft : 0.444542E+00 0.889085E-01 1.8 %
queue fft (serial) : 0.179851E+00 0.359702E-01 0.7 %
queue fft (message passing): 0.253434E+00 0.506868E-01 1.1 %
non-local psp FFM : 0.334423E-01 0.668845E-02 0.1 %
non-local psp FMF : 0.794728E-01 0.158946E-01 0.3 %
non-local psp FFM A : 0.272556E-02 0.545112E-03 0.0 %
non-local psp FFM B : 0.256081E-01 0.512161E-02 0.1 %
>>> JOB COMPLETED AT Wed Jan 3 12:20:51 2018 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1428.7 date: Wed Jan 3 12:20:51 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.2813549279E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549279E+02
== Timing ==
cputime in seconds
prologue : 0.205680E+02
main loop : 0.166001E+02
epilogue : 0.123167E+01
total : 0.383998E+02
cputime/step: 0.332002E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:21:31 2018 <<<
atom: 1 xyz: 1(-) wall time: 1468.3 date: Wed Jan 3 12:21:31 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.2813549345E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549345E+02
== Timing ==
cputime in seconds
prologue : 0.205701E+02
main loop : 0.164639E+02
epilogue : 0.117106E+01
total : 0.382051E+02
cputime/step: 0.329278E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:22:11 2018 <<<
atom: 1 xyz: 2(+) wall time: 1508.2 date: Wed Jan 3 12:22:11 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.2813549190E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549190E+02
== Timing ==
cputime in seconds
prologue : 0.205669E+02
main loop : 0.158329E+02
epilogue : 0.135074E+01
total : 0.377505E+02
cputime/step: 0.329852E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:22:50 2018 <<<
atom: 1 xyz: 2(-) wall time: 1547.6 date: Wed Jan 3 12:22:50 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.2813549177E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549177E+02
== Timing ==
cputime in seconds
prologue : 0.205668E+02
main loop : 0.158022E+02
epilogue : 0.219679E+01
total : 0.385658E+02
cputime/step: 0.329213E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:23:31 2018 <<<
atom: 1 xyz: 3(+) wall time: 1588.4 date: Wed Jan 3 12:23:31 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.2813548837E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548837E+02
== Timing ==
cputime in seconds
prologue : 0.205690E+02
main loop : 0.133272E+02
epilogue : 0.114333E+01
total : 0.350395E+02
cputime/step: 0.333179E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:24:06 2018 <<<
atom: 1 xyz: 3(-) wall time: 1624.1 date: Wed Jan 3 12:24:06 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.2813548850E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548850E+02
== Timing ==
cputime in seconds
prologue : 0.205690E+02
main loop : 0.133540E+02
epilogue : 0.131953E+01
total : 0.352425E+02
cputime/step: 0.333849E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:24:43 2018 <<<
atom: 2 xyz: 1(+) wall time: 1661.1 date: Wed Jan 3 12:24:43 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.2813549151E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549151E+02
== Timing ==
cputime in seconds
prologue : 0.205674E+02
main loop : 0.165199E+02
epilogue : 0.126748E+01
total : 0.383548E+02
cputime/step: 0.330398E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:25:23 2018 <<<
atom: 2 xyz: 1(-) wall time: 1701.0 date: Wed Jan 3 12:25:23 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.2813549131E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549131E+02
== Timing ==
cputime in seconds
prologue : 0.205719E+02
main loop : 0.164587E+02
epilogue : 0.121142E+01
total : 0.382420E+02
cputime/step: 0.329174E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:26:03 2018 <<<
atom: 2 xyz: 2(+) wall time: 1740.7 date: Wed Jan 3 12:26:03 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.2813550250E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550250E+02
== Timing ==
cputime in seconds
prologue : 0.205691E+02
main loop : 0.184076E+02
epilogue : 0.179766E+01
total : 0.407744E+02
cputime/step: 0.328708E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:26:45 2018 <<<
atom: 2 xyz: 2(-) wall time: 1783.0 date: Wed Jan 3 12:26:45 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.2813550348E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550348E+02
== Timing ==
cputime in seconds
prologue : 0.205698E+02
main loop : 0.187064E+02
epilogue : 0.125242E+01
total : 0.405287E+02
cputime/step: 0.334043E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:27:27 2018 <<<
atom: 2 xyz: 3(+) wall time: 1824.3 date: Wed Jan 3 12:27:27 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.2813549148E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549148E+02
== Timing ==
cputime in seconds
prologue : 0.205703E+02
main loop : 0.164585E+02
epilogue : 0.117919E+01
total : 0.382080E+02
cputime/step: 0.329170E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:28:06 2018 <<<
atom: 2 xyz: 3(-) wall time: 1864.1 date: Wed Jan 3 12:28:06 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.2813549095E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549095E+02
== Timing ==
cputime in seconds
prologue : 0.205689E+02
main loop : 0.165168E+02
epilogue : 0.124771E+01
total : 0.383334E+02
cputime/step: 0.330336E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:28:46 2018 <<<
atom: 3 xyz: 1(+) wall time: 1903.8 date: Wed Jan 3 12:28:46 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813548891E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548891E+02
== Timing ==
cputime in seconds
prologue : 0.205687E+02
main loop : 0.140688E+02
epilogue : 0.123464E+01
total : 0.358722E+02
cputime/step: 0.334972E+00 ( 42 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:29:24 2018 <<<
atom: 3 xyz: 1(-) wall time: 1941.7 date: Wed Jan 3 12:29:24 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813548917E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548917E+02
== Timing ==
cputime in seconds
prologue : 0.205726E+02
main loop : 0.139742E+02
epilogue : 0.126230E+01
total : 0.358091E+02
cputime/step: 0.332719E+00 ( 42 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:30:02 2018 <<<
atom: 3 xyz: 2(+) wall time: 1979.7 date: Wed Jan 3 12:30:02 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549224E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549224E+02
== Timing ==
cputime in seconds
prologue : 0.205722E+02
main loop : 0.158483E+02
epilogue : 0.114212E+01
total : 0.375626E+02
cputime/step: 0.330172E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:30:42 2018 <<<
atom: 3 xyz: 2(-) wall time: 2019.4 date: Wed Jan 3 12:30:42 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549230E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549230E+02
== Timing ==
cputime in seconds
prologue : 0.205736E+02
main loop : 0.158565E+02
epilogue : 0.115158E+01
total : 0.375817E+02
cputime/step: 0.330344E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:31:21 2018 <<<
atom: 3 xyz: 3(+) wall time: 2058.5 date: Wed Jan 3 12:31:21 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549229E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549229E+02
== Timing ==
cputime in seconds
prologue : 0.205739E+02
main loop : 0.165035E+02
epilogue : 0.114919E+01
total : 0.382266E+02
cputime/step: 0.330070E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:32:00 2018 <<<
atom: 3 xyz: 3(-) wall time: 2098.2 date: Wed Jan 3 12:32:01 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549238E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549238E+02
== Timing ==
cputime in seconds
prologue : 0.205688E+02
main loop : 0.164821E+02
epilogue : 0.117509E+01
total : 0.382260E+02
cputime/step: 0.329643E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:32:40 2018 <<<
atom: 4 xyz: 1(+) wall time: 2138.1 date: Wed Jan 3 12:32:40 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813548888E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548888E+02
== Timing ==
cputime in seconds
prologue : 0.205721E+02
main loop : 0.140070E+02
epilogue : 0.121961E+01
total : 0.357987E+02
cputime/step: 0.333500E+00 ( 42 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:33:18 2018 <<<
atom: 4 xyz: 1(-) wall time: 2175.5 date: Wed Jan 3 12:33:18 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813548900E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548900E+02
== Timing ==
cputime in seconds
prologue : 0.205730E+02
main loop : 0.139983E+02
epilogue : 0.283900E+01
total : 0.374104E+02
cputime/step: 0.333294E+00 ( 42 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:33:57 2018 <<<
atom: 4 xyz: 2(+) wall time: 2215.8 date: Wed Jan 3 12:33:58 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549420E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549420E+02
== Timing ==
cputime in seconds
prologue : 0.205745E+02
main loop : 0.171032E+02
epilogue : 0.122213E+01
total : 0.388998E+02
cputime/step: 0.328908E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:34:38 2018 <<<
atom: 4 xyz: 2(-) wall time: 2255.4 date: Wed Jan 3 12:34:38 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549521E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549521E+02
== Timing ==
cputime in seconds
prologue : 0.205670E+02
main loop : 0.171158E+02
epilogue : 0.121206E+01
total : 0.388948E+02
cputime/step: 0.329150E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:35:19 2018 <<<
atom: 4 xyz: 3(+) wall time: 2296.6 date: Wed Jan 3 12:35:19 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813549018E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549018E+02
== Timing ==
cputime in seconds
prologue : 0.205674E+02
main loop : 0.158618E+02
epilogue : 0.127529E+01
total : 0.377045E+02
cputime/step: 0.330454E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:35:58 2018 <<<
atom: 4 xyz: 3(-) wall time: 2335.7 date: Wed Jan 3 12:35:58 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813548987E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813548987E+02
== Timing ==
cputime in seconds
prologue : 0.205640E+02
main loop : 0.158620E+02
epilogue : 0.111906E+01
total : 0.375451E+02
cputime/step: 0.330459E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:36:37 2018 <<<
atom: 5 xyz: 1(+) wall time: 2374.8 date: Wed Jan 3 12:36:37 2018
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813551079E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551079E+02
== Timing ==
cputime in seconds
prologue : 0.205645E+02
main loop : 0.107815E+02
epilogue : 0.118326E+01
total : 0.325293E+02
cputime/step: 0.336923E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:37:11 2018 <<<
atom: 5 xyz: 1(-) wall time: 2408.9 date: Wed Jan 3 12:37:11 2018
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813551083E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551083E+02
== Timing ==
cputime in seconds
prologue : 0.205638E+02
main loop : 0.108134E+02
epilogue : 0.122312E+01
total : 0.326003E+02
cputime/step: 0.337919E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:37:45 2018 <<<
atom: 5 xyz: 2(+) wall time: 2442.9 date: Wed Jan 3 12:37:45 2018
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550485E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550485E+02
== Timing ==
cputime in seconds
prologue : 0.205654E+02
main loop : 0.114289E+02
epilogue : 0.129860E+01
total : 0.332929E+02
cputime/step: 0.336145E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:38:20 2018 <<<
atom: 5 xyz: 2(-) wall time: 2477.7 date: Wed Jan 3 12:38:20 2018
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550501E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550501E+02
== Timing ==
cputime in seconds
prologue : 0.205668E+02
main loop : 0.114412E+02
epilogue : 0.118216E+01
total : 0.331901E+02
cputime/step: 0.336506E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:38:55 2018 <<<
atom: 5 xyz: 3(+) wall time: 2512.3 date: Wed Jan 3 12:38:55 2018
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550754E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550754E+02
== Timing ==
cputime in seconds
prologue : 0.205649E+02
main loop : 0.114552E+02
epilogue : 0.217034E+01
total : 0.341904E+02
cputime/step: 0.336917E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:39:31 2018 <<<
atom: 5 xyz: 3(-) wall time: 2549.0 date: Wed Jan 3 12:39:31 2018
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550752E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550752E+02
== Timing ==
cputime in seconds
prologue : 0.205654E+02
main loop : 0.114793E+02
epilogue : 0.111993E+01
total : 0.331646E+02
cputime/step: 0.337627E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:40:05 2018 <<<
atom: 6 xyz: 1(+) wall time: 2582.8 date: Wed Jan 3 12:40:05 2018
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550927E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550927E+02
== Timing ==
cputime in seconds
prologue : 0.205665E+02
main loop : 0.114585E+02
epilogue : 0.117019E+01
total : 0.331952E+02
cputime/step: 0.337014E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:40:40 2018 <<<
atom: 6 xyz: 1(-) wall time: 2617.4 date: Wed Jan 3 12:40:40 2018
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550921E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550921E+02
== Timing ==
cputime in seconds
prologue : 0.205636E+02
main loop : 0.114441E+02
epilogue : 0.112023E+01
total : 0.331280E+02
cputime/step: 0.336592E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:41:15 2018 <<<
atom: 6 xyz: 2(+) wall time: 2653.0 date: Wed Jan 3 12:41:15 2018
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550511E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550511E+02
== Timing ==
cputime in seconds
prologue : 0.205634E+02
main loop : 0.127230E+02
epilogue : 0.117005E+01
total : 0.344564E+02
cputime/step: 0.334815E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:41:51 2018 <<<
atom: 6 xyz: 2(-) wall time: 2688.9 date: Wed Jan 3 12:41:51 2018
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.2813550512E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550512E+02
== Timing ==
cputime in seconds
prologue : 0.206444E+02
main loop : 0.127149E+02
epilogue : 0.125125E+01
total : 0.346106E+02
cputime/step: 0.334603E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:42:27 2018 <<<
atom: 6 xyz: 3(+) wall time: 2725.0 date: Wed Jan 3 12:42:27 2018
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.2813551148E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551148E+02
== Timing ==
cputime in seconds
prologue : 0.205667E+02
main loop : 0.114383E+02
epilogue : 0.119793E+01
total : 0.332029E+02
cputime/step: 0.336420E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:43:02 2018 <<<
atom: 6 xyz: 3(-) wall time: 2759.8 date: Wed Jan 3 12:43:02 2018
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.2813551120E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551120E+02
== Timing ==
cputime in seconds
prologue : 0.205661E+02
main loop : 0.114366E+02
epilogue : 0.116549E+01
total : 0.331681E+02
cputime/step: 0.336369E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:43:37 2018 <<<
atom: 7 xyz: 1(+) wall time: 2794.4 date: Wed Jan 3 12:43:37 2018
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.2813551074E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551074E+02
== Timing ==
cputime in seconds
prologue : 0.205713E+02
main loop : 0.108000E+02
epilogue : 0.145935E+01
total : 0.328307E+02
cputime/step: 0.337501E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:44:11 2018 <<<
atom: 7 xyz: 1(-) wall time: 2828.7 date: Wed Jan 3 12:44:11 2018
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.2813551090E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551090E+02
== Timing ==
cputime in seconds
prologue : 0.205640E+02
main loop : 0.107866E+02
epilogue : 0.114343E+01
total : 0.324940E+02
cputime/step: 0.337080E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:44:45 2018 <<<
atom: 7 xyz: 2(+) wall time: 2862.4 date: Wed Jan 3 12:44:45 2018
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.2813551138E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551138E+02
== Timing ==
cputime in seconds
prologue : 0.205682E+02
main loop : 0.107924E+02
epilogue : 0.112646E+01
total : 0.324870E+02
cputime/step: 0.337263E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:45:19 2018 <<<
atom: 7 xyz: 2(-) wall time: 2896.5 date: Wed Jan 3 12:45:19 2018
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.2813551184E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551184E+02
== Timing ==
cputime in seconds
prologue : 0.205676E+02
main loop : 0.107913E+02
epilogue : 0.117295E+01
total : 0.325319E+02
cputime/step: 0.337229E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:45:53 2018 <<<
atom: 7 xyz: 3(+) wall time: 2930.4 date: Wed Jan 3 12:45:53 2018
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.2813550101E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550101E+02
== Timing ==
cputime in seconds
prologue : 0.205663E+02
main loop : 0.120881E+02
epilogue : 0.115986E+01
total : 0.338143E+02
cputime/step: 0.335781E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:46:28 2018 <<<
atom: 7 xyz: 3(-) wall time: 2965.7 date: Wed Jan 3 12:46:28 2018
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.2813550086E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550086E+02
== Timing ==
cputime in seconds
prologue : 0.205662E+02
main loop : 0.120977E+02
epilogue : 0.117020E+01
total : 0.338341E+02
cputime/step: 0.336047E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:47:03 2018 <<<
atom: 8 xyz: 1(+) wall time: 3000.9 date: Wed Jan 3 12:47:03 2018
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.2813551091E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551091E+02
== Timing ==
cputime in seconds
prologue : 0.221336E+02
main loop : 0.108059E+02
epilogue : 0.122053E+01
total : 0.341600E+02
cputime/step: 0.337684E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:47:39 2018 <<<
atom: 8 xyz: 1(-) wall time: 3036.5 date: Wed Jan 3 12:47:39 2018
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.2813551031E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551031E+02
== Timing ==
cputime in seconds
prologue : 0.205651E+02
main loop : 0.107866E+02
epilogue : 0.126700E+01
total : 0.326187E+02
cputime/step: 0.337083E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:48:13 2018 <<<
atom: 8 xyz: 2(+) wall time: 3070.5 date: Wed Jan 3 12:48:13 2018
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.2813550467E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550467E+02
== Timing ==
cputime in seconds
prologue : 0.205627E+02
main loop : 0.114282E+02
epilogue : 0.112624E+01
total : 0.331172E+02
cputime/step: 0.336125E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:48:47 2018 <<<
atom: 8 xyz: 2(-) wall time: 3105.0 date: Wed Jan 3 12:48:47 2018
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.2813550522E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550522E+02
== Timing ==
cputime in seconds
prologue : 0.205624E+02
main loop : 0.114426E+02
epilogue : 0.827261E+00
total : 0.328322E+02
cputime/step: 0.336547E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:49:21 2018 <<<
atom: 8 xyz: 3(+) wall time: 3139.1 date: Wed Jan 3 12:49:21 2018
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.2813550794E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550794E+02
== Timing ==
cputime in seconds
prologue : 0.205630E+02
main loop : 0.114326E+02
epilogue : 0.122396E+01
total : 0.332195E+02
cputime/step: 0.336252E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:49:56 2018 <<<
atom: 8 xyz: 3(-) wall time: 3173.8 date: Wed Jan 3 12:49:56 2018
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.2813550749E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550749E+02
== Timing ==
cputime in seconds
prologue : 0.205688E+02
main loop : 0.114536E+02
epilogue : 0.211216E+01
total : 0.341346E+02
cputime/step: 0.336872E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:50:32 2018 <<<
atom: 9 xyz: 1(+) wall time: 3209.9 date: Wed Jan 3 12:50:32 2018
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.2813549949E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549949E+02
== Timing ==
cputime in seconds
prologue : 0.205658E+02
main loop : 0.120972E+02
epilogue : 0.204837E+01
total : 0.347114E+02
cputime/step: 0.336034E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:51:07 2018 <<<
atom: 9 xyz: 1(-) wall time: 3245.2 date: Wed Jan 3 12:51:07 2018
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.2813549928E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549928E+02
== Timing ==
cputime in seconds
prologue : 0.205629E+02
main loop : 0.121055E+02
epilogue : 0.162894E+01
total : 0.342974E+02
cputime/step: 0.336264E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:51:42 2018 <<<
atom: 9 xyz: 2(+) wall time: 3280.0 date: Wed Jan 3 12:51:42 2018
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.2813551222E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551222E+02
== Timing ==
cputime in seconds
prologue : 0.205633E+02
main loop : 0.108105E+02
epilogue : 0.118136E+01
total : 0.325552E+02
cputime/step: 0.337828E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:52:16 2018 <<<
atom: 9 xyz: 2(-) wall time: 3313.5 date: Wed Jan 3 12:52:16 2018
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.2813551204E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551204E+02
== Timing ==
cputime in seconds
prologue : 0.205635E+02
main loop : 0.107825E+02
epilogue : 0.117019E+01
total : 0.325162E+02
cputime/step: 0.336953E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:52:50 2018 <<<
atom: 9 xyz: 3(+) wall time: 3347.7 date: Wed Jan 3 12:52:50 2018
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.2813551216E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551216E+02
== Timing ==
cputime in seconds
prologue : 0.205627E+02
main loop : 0.107795E+02
epilogue : 0.128653E+01
total : 0.326288E+02
cputime/step: 0.336860E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:53:25 2018 <<<
atom: 9 xyz: 3(-) wall time: 3382.5 date: Wed Jan 3 12:53:25 2018
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.2813551164E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551164E+02
== Timing ==
cputime in seconds
prologue : 0.205634E+02
main loop : 0.107759E+02
epilogue : 0.119444E+01
total : 0.325338E+02
cputime/step: 0.336747E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:53:59 2018 <<<
atom: 10 xyz: 1(+) wall time: 3416.7 date: Wed Jan 3 12:53:59 2018
Fixed ion positions: 11 12 13
Total PSPW energy : -0.2813551149E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551149E+02
== Timing ==
cputime in seconds
prologue : 0.205610E+02
main loop : 0.114081E+02
epilogue : 0.116913E+01
total : 0.331382E+02
cputime/step: 0.335532E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:54:34 2018 <<<
atom: 10 xyz: 1(-) wall time: 3451.4 date: Wed Jan 3 12:54:34 2018
Fixed ion positions: 11 12 13
Total PSPW energy : -0.2813551171E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551171E+02
== Timing ==
cputime in seconds
prologue : 0.205633E+02
main loop : 0.107919E+02
epilogue : 0.126164E+01
total : 0.326168E+02
cputime/step: 0.337245E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:55:09 2018 <<<
atom: 10 xyz: 2(+) wall time: 3486.2 date: Wed Jan 3 12:55:09 2018
Fixed ion positions: 11 12 13
Total PSPW energy : -0.2813550427E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550427E+02
== Timing ==
cputime in seconds
prologue : 0.205671E+02
main loop : 0.126949E+02
epilogue : 0.147375E+01
total : 0.347358E+02
cputime/step: 0.334078E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:55:45 2018 <<<
atom: 10 xyz: 2(-) wall time: 3522.5 date: Wed Jan 3 12:55:45 2018
Fixed ion positions: 11 12 13
Total PSPW energy : -0.2813550452E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550452E+02
== Timing ==
cputime in seconds
prologue : 0.205646E+02
main loop : 0.127217E+02
epilogue : 0.132407E+01
total : 0.346104E+02
cputime/step: 0.334781E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:56:21 2018 <<<
atom: 10 xyz: 3(+) wall time: 3558.5 date: Wed Jan 3 12:56:21 2018
Fixed ion positions: 11 12 13
Total PSPW energy : -0.2813550981E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550981E+02
== Timing ==
cputime in seconds
prologue : 0.205724E+02
main loop : 0.114390E+02
epilogue : 0.126153E+01
total : 0.332729E+02
cputime/step: 0.336440E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:56:55 2018 <<<
atom: 10 xyz: 3(-) wall time: 3592.9 date: Wed Jan 3 12:56:55 2018
Fixed ion positions: 11 12 13
Total PSPW energy : -0.2813550951E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550951E+02
== Timing ==
cputime in seconds
prologue : 0.206215E+02
main loop : 0.114262E+02
epilogue : 0.118690E+01
total : 0.332346E+02
cputime/step: 0.336064E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:57:30 2018 <<<
atom: 11 xyz: 1(+) wall time: 3627.6 date: Wed Jan 3 12:57:30 2018
Fixed ion positions: 12 13
Total PSPW energy : -0.2813551059E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551059E+02
== Timing ==
cputime in seconds
prologue : 0.205682E+02
main loop : 0.107760E+02
epilogue : 0.116203E+01
total : 0.325062E+02
cputime/step: 0.336750E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:58:05 2018 <<<
atom: 11 xyz: 1(-) wall time: 3662.4 date: Wed Jan 3 12:58:05 2018
Fixed ion positions: 12 13
Total PSPW energy : -0.2813551095E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551095E+02
== Timing ==
cputime in seconds
prologue : 0.205751E+02
main loop : 0.107724E+02
epilogue : 0.129502E+01
total : 0.326426E+02
cputime/step: 0.336637E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:58:39 2018 <<<
atom: 11 xyz: 2(+) wall time: 3696.4 date: Wed Jan 3 12:58:39 2018
Fixed ion positions: 12 13
Total PSPW energy : -0.2813551111E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551111E+02
== Timing ==
cputime in seconds
prologue : 0.205734E+02
main loop : 0.107933E+02
epilogue : 0.148887E+01
total : 0.328556E+02
cputime/step: 0.337289E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:59:13 2018 <<<
atom: 11 xyz: 2(-) wall time: 3730.6 date: Wed Jan 3 12:59:13 2018
Fixed ion positions: 12 13
Total PSPW energy : -0.2813551150E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551150E+02
== Timing ==
cputime in seconds
prologue : 0.206030E+02
main loop : 0.107939E+02
epilogue : 0.117509E+01
total : 0.325720E+02
cputime/step: 0.337310E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 12:59:47 2018 <<<
atom: 11 xyz: 3(+) wall time: 3764.6 date: Wed Jan 3 12:59:47 2018
Fixed ion positions: 12 13
Total PSPW energy : -0.2813550144E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550144E+02
== Timing ==
cputime in seconds
prologue : 0.205733E+02
main loop : 0.114121E+02
epilogue : 0.122498E+01
total : 0.332104E+02
cputime/step: 0.335651E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:00:21 2018 <<<
atom: 11 xyz: 3(-) wall time: 3799.2 date: Wed Jan 3 13:00:21 2018
Fixed ion positions: 12 13
Total PSPW energy : -0.2813550096E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550096E+02
== Timing ==
cputime in seconds
prologue : 0.205650E+02
main loop : 0.114232E+02
epilogue : 0.119810E+01
total : 0.331863E+02
cputime/step: 0.335978E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:00:57 2018 <<<
atom: 12 xyz: 1(+) wall time: 3834.8 date: Wed Jan 3 13:00:57 2018
Fixed ion positions: 13
Total PSPW energy : -0.2813551156E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551156E+02
== Timing ==
cputime in seconds
prologue : 0.205719E+02
main loop : 0.114085E+02
epilogue : 0.255235E+01
total : 0.345327E+02
cputime/step: 0.335543E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:01:34 2018 <<<
atom: 12 xyz: 1(-) wall time: 3873.8 date: Wed Jan 3 13:01:36 2018
Fixed ion positions: 13
Total PSPW energy : -0.2813551141E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551141E+02
== Timing ==
cputime in seconds
prologue : 0.205810E+02
main loop : 0.107775E+02
epilogue : 0.118166E+01
total : 0.325402E+02
cputime/step: 0.336798E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:02:09 2018 <<<
atom: 12 xyz: 2(+) wall time: 3907.1 date: Wed Jan 3 13:02:09 2018
Fixed ion positions: 13
Total PSPW energy : -0.2813550226E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550226E+02
== Timing ==
cputime in seconds
prologue : 0.209273E+02
main loop : 0.127263E+02
epilogue : 0.128940E+01
total : 0.349431E+02
cputime/step: 0.334903E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:02:46 2018 <<<
atom: 12 xyz: 2(-) wall time: 3943.5 date: Wed Jan 3 13:02:46 2018
Fixed ion positions: 13
Total PSPW energy : -0.2813550244E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813550244E+02
== Timing ==
cputime in seconds
prologue : 0.205716E+02
main loop : 0.127586E+02
epilogue : 0.114942E+01
total : 0.344795E+02
cputime/step: 0.335751E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:03:22 2018 <<<
atom: 12 xyz: 3(+) wall time: 3979.3 date: Wed Jan 3 13:03:22 2018
Fixed ion positions: 13
Total PSPW energy : -0.2813551195E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551195E+02
== Timing ==
cputime in seconds
prologue : 0.205721E+02
main loop : 0.107951E+02
epilogue : 0.124306E+01
total : 0.326103E+02
cputime/step: 0.337348E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:03:55 2018 <<<
atom: 12 xyz: 3(-) wall time: 4013.1 date: Wed Jan 3 13:03:55 2018
Fixed ion positions: 13
Total PSPW energy : -0.2813551157E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551157E+02
== Timing ==
cputime in seconds
prologue : 0.205684E+02
main loop : 0.107976E+02
epilogue : 0.122141E+01
total : 0.325874E+02
cputime/step: 0.337424E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:04:30 2018 <<<
atom: 13 xyz: 1(+) wall time: 4047.3 date: Wed Jan 3 13:04:30 2018
Total PSPW energy : -0.2813549932E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549932E+02
== Timing ==
cputime in seconds
prologue : 0.205652E+02
main loop : 0.120835E+02
epilogue : 0.120732E+01
total : 0.338560E+02
cputime/step: 0.335652E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:05:05 2018 <<<
atom: 13 xyz: 1(-) wall time: 4082.7 date: Wed Jan 3 13:05:05 2018
Total PSPW energy : -0.2813549926E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813549926E+02
== Timing ==
cputime in seconds
prologue : 0.205689E+02
main loop : 0.120686E+02
epilogue : 0.115606E+01
total : 0.337937E+02
cputime/step: 0.335240E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:05:40 2018 <<<
atom: 13 xyz: 2(+) wall time: 4117.9 date: Wed Jan 3 13:05:40 2018
Total PSPW energy : -0.2813551160E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551160E+02
== Timing ==
cputime in seconds
prologue : 0.205658E+02
main loop : 0.107963E+02
epilogue : 0.108006E+01
total : 0.324421E+02
cputime/step: 0.337383E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:06:14 2018 <<<
atom: 13 xyz: 2(-) wall time: 4151.8 date: Wed Jan 3 13:06:14 2018
Total PSPW energy : -0.2813551237E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551237E+02
== Timing ==
cputime in seconds
prologue : 0.205674E+02
main loop : 0.108393E+02
epilogue : 0.117129E+01
total : 0.325780E+02
cputime/step: 0.338729E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:06:48 2018 <<<
atom: 13 xyz: 3(+) wall time: 4185.9 date: Wed Jan 3 13:06:48 2018
Total PSPW energy : -0.2813551246E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551246E+02
== Timing ==
cputime in seconds
prologue : 0.205702E+02
main loop : 0.108230E+02
epilogue : 0.116519E+01
total : 0.325584E+02
cputime/step: 0.338219E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:07:22 2018 <<<
atom: 13 xyz: 3(-) wall time: 4219.9 date: Wed Jan 3 13:07:22 2018
Total PSPW energy : -0.2813551166E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2813551166E+02
== Timing ==
cputime in seconds
prologue : 0.205722E+02
main loop : 0.108170E+02
epilogue : 0.109854E+01
total : 0.324877E+02
cputime/step: 0.338032E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Wed Jan 3 13:07:56 2018 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4295 0.0313 -0.0106 -0.2040 -0.0352 0.0133 -0.0255 -0.0024
2 0.0313 0.4551 0.0240 -0.0253 -0.0558 -0.0084 -0.0033 0.0016
3 -0.0106 0.0240 0.5230 0.0088 -0.0083 -0.0751 0.0355 0.0054
4 -0.2040 -0.0253 0.0088 0.4638 0.0973 -0.0342 -0.1016 -0.0135
5 -0.0352 -0.0558 -0.0083 0.0973 0.2320 0.0925 -0.0093 -0.0531
6 0.0133 -0.0084 -0.0751 -0.0342 0.0925 0.4676 0.0544 -0.0021
7 -0.0255 -0.0033 0.0355 -0.1016 -0.0093 0.0544 0.5111 0.0181
8 -0.0024 0.0016 0.0054 -0.0135 -0.0531 -0.0021 0.0181 0.4465
9 0.0115 0.0027 -0.0030 0.0564 -0.0121 -0.1869 0.0115 0.0441
10 -0.0253 -0.0248 -0.0255 -0.1016 -0.0415 -0.0362 0.0055 0.0078
11 -0.0074 -0.0035 -0.0043 -0.0448 -0.0978 -0.0680 0.0023 0.0020
12 -0.0083 -0.0019 0.0012 -0.0356 -0.0610 -0.1431 -0.0104 -0.0235
13 -0.0627 -0.0535 -0.0419 -0.0099 -0.0174 -0.0185 0.0003 -0.0006
14 -0.0487 -0.1806 -0.1098 -0.0005 -0.0064 -0.0039 -0.0009 -0.0017
15 -0.0364 -0.1091 -0.1342 0.0009 0.0018 -0.0044 0.0001 -0.0009
16 -0.0872 0.0860 -0.0303 -0.0260 0.0229 -0.0080 -0.0020 0.0015
17 0.0719 -0.1760 0.0472 0.0087 0.0027 -0.0013 0.0015 0.0007
18 -0.0260 0.0479 -0.0609 -0.0003 -0.0010 -0.0046 0.0007 -0.0001
19 -0.0625 -0.0155 0.0659 -0.0100 -0.0020 0.0253 -0.0025 -0.0013
20 -0.0152 -0.0558 0.0466 0.0012 -0.0063 0.0031 0.0002 -0.0011
21 0.0586 0.0455 -0.2565 0.0050 -0.0004 -0.0055 -0.0004 0.0003
22 -0.0024 -0.0008 -0.0013 -0.0026 0.0084 0.0075 -0.0768 -0.0628
23 -0.0022 -0.0017 -0.0018 -0.0009 -0.0028 0.0014 -0.0642 -0.1806
24 -0.0014 -0.0017 -0.0015 -0.0123 -0.0193 -0.0210 -0.0495 -0.1054
25 -0.0009 0.0007 0.0013 -0.0197 -0.0020 0.0045 -0.2826 0.0131
26 -0.0007 -0.0010 -0.0002 -0.0016 -0.0066 0.0006 0.0128 -0.0454
27 -0.0005 -0.0010 -0.0043 0.0238 0.0008 -0.0031 -0.0101 -0.0011
28 -0.0015 -0.0005 0.0003 -0.0036 -0.0092 0.0055 -0.0556 0.0391
29 -0.0004 0.0001 0.0023 -0.0044 -0.0042 0.0132 0.0434 -0.1877
30 -0.0014 0.0012 -0.0020 -0.0037 0.0232 -0.0227 -0.0257 0.0820
31 -0.0023 0.0002 0.0014 -0.0027 0.0021 -0.0109 -0.0025 -0.0016
32 -0.0005 -0.0008 0.0010 0.0064 -0.0034 -0.0155 -0.0016 -0.0023
33 0.0019 0.0002 -0.0036 0.0095 0.0027 -0.0247 -0.0021 -0.0005
34 -0.0016 -0.0005 0.0001 -0.0034 -0.0105 0.0014 -0.0008 0.0002
35 -0.0013 -0.0025 -0.0018 -0.0027 -0.0351 -0.0107 -0.0006 -0.0022
36 0.0001 -0.0002 -0.0012 0.0041 -0.0169 -0.0042 0.0002 -0.0004
37 -0.0008 -0.0004 -0.0014 -0.0196 -0.0043 -0.0019 -0.0026 -0.0009
38 -0.0001 -0.0017 -0.0019 -0.0162 -0.0061 0.0021 0.0002 -0.0007
39 0.0007 -0.0011 -0.0036 -0.0178 0.0012 -0.0037 0.0005 0.0009
9 10 11 12 13 14 15 16
1 0.0115 -0.0253 -0.0074 -0.0083 -0.0627 -0.0487 -0.0364 -0.0872
2 0.0027 -0.0248 -0.0035 -0.0019 -0.0535 -0.1806 -0.1091 0.0860
3 -0.0030 -0.0255 -0.0043 0.0012 -0.0419 -0.1098 -0.1342 -0.0303
4 0.0564 -0.1016 -0.0448 -0.0356 -0.0099 -0.0005 0.0009 -0.0260
5 -0.0121 -0.0415 -0.0978 -0.0610 -0.0174 -0.0064 0.0018 0.0229
6 -0.1869 -0.0362 -0.0680 -0.1431 -0.0185 -0.0039 -0.0044 -0.0080
7 0.0115 0.0055 0.0023 -0.0104 0.0003 -0.0009 0.0001 -0.0020
8 0.0441 0.0078 0.0020 -0.0235 -0.0006 -0.0017 -0.0009 0.0015
9 0.4452 0.0056 -0.0036 -0.0363 -0.0017 -0.0027 -0.0030 -0.0017
10 0.0056 0.5130 0.0051 -0.0206 -0.0026 0.0010 0.0018 -0.0021
11 -0.0036 0.0051 0.3978 -0.0145 0.0006 0.0005 0.0001 0.0022
12 -0.0363 -0.0206 -0.0145 0.4915 0.0029 0.0011 -0.0003 0.0004
13 -0.0017 -0.0026 0.0006 0.0029 0.0753 0.0591 0.0471 0.0004
14 -0.0027 0.0010 0.0005 0.0011 0.0591 0.1929 0.1211 -0.0062
15 -0.0030 0.0018 0.0001 -0.0003 0.0471 0.1211 0.1410 0.0021
16 -0.0017 -0.0021 0.0022 0.0004 0.0004 -0.0062 0.0021 0.1068
17 0.0005 0.0003 0.0005 -0.0007 0.0104 -0.0244 0.0060 -0.0926
18 -0.0016 -0.0005 0.0009 -0.0003 0.0084 -0.0145 0.0008 0.0333
19 -0.0026 0.0003 0.0006 0.0016 -0.0026 0.0021 -0.0083 -0.0013
20 -0.0015 0.0005 -0.0008 0.0009 0.0068 0.0011 -0.0186 -0.0065
21 -0.0004 0.0008 -0.0008 -0.0022 0.0040 0.0043 -0.0171 0.0011
22 -0.0454 -0.0025 -0.0003 0.0023 -0.0003 -0.0014 -0.0016 -0.0007
23 -0.1011 -0.0001 0.0004 0.0020 0.0003 -0.0014 -0.0019 -0.0002
24 -0.1201 0.0027 0.0005 -0.0016 0.0008 -0.0003 -0.0009 -0.0003
25 -0.0170 -0.0026 -0.0007 0.0007 0.0001 0.0002 -0.0000 -0.0003
26 -0.0016 -0.0000 -0.0011 0.0003 0.0003 -0.0003 -0.0004 -0.0003
27 -0.0450 -0.0005 -0.0001 0.0002 -0.0003 -0.0006 -0.0010 -0.0004
28 -0.0203 -0.0007 0.0004 0.0002 -0.0004 -0.0001 -0.0002 -0.0008
29 0.0695 -0.0007 0.0003 0.0005 -0.0003 -0.0007 0.0001 -0.0007
30 -0.0813 0.0004 0.0023 -0.0017 0.0000 -0.0003 -0.0009 0.0008
31 -0.0015 -0.0737 -0.0202 0.0708 -0.0004 0.0001 0.0008 -0.0007
32 -0.0017 -0.0186 -0.0569 0.0516 0.0001 -0.0002 0.0003 0.0001
33 -0.0002 0.0750 0.0567 -0.2465 0.0008 0.0004 0.0001 0.0002
34 -0.0005 -0.0579 0.0474 -0.0093 -0.0005 0.0004 0.0001 -0.0008
35 -0.0020 0.0536 -0.2159 0.0417 -0.0004 -0.0001 -0.0005 -0.0016
36 -0.0010 -0.0078 0.0317 -0.0504 0.0000 0.0002 -0.0004 -0.0003
37 -0.0001 -0.2843 0.0162 0.0086 -0.0002 0.0006 0.0005 -0.0002
38 0.0005 0.0118 -0.0435 0.0007 -0.0004 0.0001 -0.0000 0.0000
39 -0.0003 0.0037 0.0001 -0.0467 -0.0002 0.0001 0.0000 0.0005
17 18 19 20 21 22 23 24
1 0.0719 -0.0260 -0.0625 -0.0152 0.0586 -0.0024 -0.0022 -0.0014
2 -0.1760 0.0479 -0.0155 -0.0558 0.0455 -0.0008 -0.0017 -0.0017
3 0.0472 -0.0609 0.0659 0.0466 -0.2565 -0.0013 -0.0018 -0.0015
4 0.0087 -0.0003 -0.0100 0.0012 0.0050 -0.0026 -0.0009 -0.0123
5 0.0027 -0.0010 -0.0020 -0.0063 -0.0004 0.0084 -0.0028 -0.0193
6 -0.0013 -0.0046 0.0253 0.0031 -0.0055 0.0075 0.0014 -0.0210
7 0.0015 0.0007 -0.0025 0.0002 -0.0004 -0.0768 -0.0642 -0.0495
8 0.0007 -0.0001 -0.0013 -0.0011 0.0003 -0.0628 -0.1806 -0.1054
9 0.0005 -0.0016 -0.0026 -0.0015 -0.0004 -0.0454 -0.1011 -0.1201
10 0.0003 -0.0005 0.0003 0.0005 0.0008 -0.0025 -0.0001 0.0027
11 0.0005 0.0009 0.0006 -0.0008 -0.0008 -0.0003 0.0004 0.0005
12 -0.0007 -0.0003 0.0016 0.0009 -0.0022 0.0023 0.0020 -0.0016
13 0.0104 0.0084 -0.0026 0.0068 0.0040 -0.0003 0.0003 0.0008
14 -0.0244 -0.0145 0.0021 0.0011 0.0043 -0.0014 -0.0014 -0.0003
15 0.0060 0.0008 -0.0083 -0.0186 -0.0171 -0.0016 -0.0019 -0.0009
16 -0.0926 0.0333 -0.0013 -0.0065 0.0011 -0.0007 -0.0002 -0.0003
17 0.1895 -0.0529 0.0028 -0.0072 0.0018 -0.0002 -0.0008 0.0004
18 -0.0529 0.0647 -0.0123 0.0191 -0.0111 -0.0004 -0.0004 -0.0006
19 0.0028 -0.0123 0.0751 0.0168 -0.0725 -0.0004 -0.0006 -0.0007
20 -0.0072 0.0191 0.0168 0.0592 -0.0523 -0.0004 -0.0004 -0.0001
21 0.0018 -0.0111 -0.0725 -0.0523 0.2731 -0.0007 0.0002 0.0004
22 -0.0002 -0.0004 -0.0004 -0.0004 -0.0007 0.0793 0.0695 0.0513
23 -0.0008 -0.0004 -0.0006 -0.0004 0.0002 0.0695 0.1927 0.1149
24 0.0004 -0.0006 -0.0007 -0.0001 0.0004 0.0513 0.1149 0.1372
25 -0.0002 0.0000 -0.0002 0.0002 -0.0007 -0.0104 0.0006 -0.0011
26 -0.0004 0.0002 -0.0002 0.0000 0.0001 -0.0193 -0.0016 0.0009
27 0.0004 -0.0007 0.0004 -0.0001 0.0001 -0.0136 0.0037 -0.0039
28 0.0011 -0.0006 -0.0005 0.0003 -0.0003 -0.0025 -0.0094 0.0040
29 -0.0005 0.0009 -0.0001 0.0002 0.0001 0.0056 -0.0257 0.0087
30 0.0003 -0.0006 -0.0003 -0.0003 -0.0000 0.0036 -0.0135 0.0038
31 0.0001 0.0005 -0.0003 -0.0001 0.0021 -0.0001 -0.0003 -0.0004
32 -0.0009 0.0005 -0.0000 -0.0003 0.0012 0.0000 -0.0001 -0.0005
33 -0.0003 -0.0007 -0.0010 -0.0004 -0.0022 0.0005 0.0009 0.0002
34 0.0013 -0.0002 -0.0005 0.0000 0.0003 -0.0003 -0.0002 -0.0002
35 -0.0008 -0.0005 -0.0007 -0.0008 0.0002 -0.0003 -0.0001 -0.0005
36 0.0006 -0.0003 -0.0002 0.0001 -0.0012 0.0000 0.0006 -0.0003
37 -0.0002 0.0001 0.0001 0.0002 -0.0001 -0.0004 0.0000 0.0005
38 -0.0008 -0.0001 0.0005 -0.0001 -0.0003 0.0001 -0.0002 0.0003
39 -0.0003 -0.0003 0.0000 -0.0001 -0.0012 0.0008 0.0005 0.0004
25 26 27 28 29 30 31 32
1 -0.0009 -0.0007 -0.0005 -0.0015 -0.0004 -0.0014 -0.0023 -0.0005
2 0.0007 -0.0010 -0.0010 -0.0005 0.0001 0.0012 0.0002 -0.0008
3 0.0013 -0.0002 -0.0043 0.0003 0.0023 -0.0020 0.0014 0.0010
4 -0.0197 -0.0016 0.0238 -0.0036 -0.0044 -0.0037 -0.0027 0.0064
5 -0.0020 -0.0066 0.0008 -0.0092 -0.0042 0.0232 0.0021 -0.0034
6 0.0045 0.0006 -0.0031 0.0055 0.0132 -0.0227 -0.0109 -0.0155
7 -0.2826 0.0128 -0.0101 -0.0556 0.0434 -0.0257 -0.0025 -0.0016
8 0.0131 -0.0454 -0.0011 0.0391 -0.1877 0.0820 -0.0016 -0.0023
9 -0.0170 -0.0016 -0.0450 -0.0203 0.0695 -0.0813 -0.0015 -0.0017
10 -0.0026 -0.0000 -0.0005 -0.0007 -0.0007 0.0004 -0.0737 -0.0186
11 -0.0007 -0.0011 -0.0001 0.0004 0.0003 0.0023 -0.0202 -0.0569
12 0.0007 0.0003 0.0002 0.0002 0.0005 -0.0017 0.0708 0.0516
13 0.0001 0.0003 -0.0003 -0.0004 -0.0003 0.0000 -0.0004 0.0001
14 0.0002 -0.0003 -0.0006 -0.0001 -0.0007 -0.0003 0.0001 -0.0002
15 -0.0000 -0.0004 -0.0010 -0.0002 0.0001 -0.0009 0.0008 0.0003
16 -0.0003 -0.0003 -0.0004 -0.0008 -0.0007 0.0008 -0.0007 0.0001
17 -0.0002 -0.0004 0.0004 0.0011 -0.0005 0.0003 0.0001 -0.0009
18 0.0000 0.0002 -0.0007 -0.0006 0.0009 -0.0006 0.0005 0.0005
19 -0.0002 -0.0002 0.0004 -0.0005 -0.0001 -0.0003 -0.0003 -0.0000
20 0.0002 0.0000 -0.0001 0.0003 0.0002 -0.0003 -0.0001 -0.0003
21 -0.0007 0.0001 0.0001 -0.0003 0.0001 -0.0000 0.0021 0.0012
22 -0.0104 -0.0193 -0.0136 -0.0025 0.0056 0.0036 -0.0001 0.0000
23 0.0006 -0.0016 0.0037 -0.0094 -0.0257 -0.0135 -0.0003 -0.0001
24 -0.0011 0.0009 -0.0039 0.0040 0.0087 0.0038 -0.0004 -0.0005
25 0.3040 -0.0141 0.0092 -0.0080 0.0036 -0.0004 -0.0006 -0.0004
26 -0.0141 0.0489 -0.0012 0.0230 -0.0045 0.0017 -0.0004 -0.0003
27 0.0092 -0.0012 0.0535 -0.0115 0.0006 -0.0041 -0.0007 0.0001
28 -0.0080 0.0230 -0.0115 0.0596 -0.0439 0.0229 -0.0004 -0.0000
29 0.0036 -0.0045 0.0006 -0.0439 0.2038 -0.0909 -0.0001 -0.0008
30 -0.0004 0.0017 -0.0041 0.0229 -0.0909 0.0984 0.0001 -0.0002
31 -0.0006 -0.0004 -0.0007 -0.0004 -0.0001 0.0001 0.0760 0.0219
32 -0.0004 -0.0003 0.0001 -0.0000 -0.0008 -0.0002 0.0219 0.0654
33 -0.0008 0.0002 0.0002 0.0002 -0.0005 0.0003 -0.0789 -0.0551
34 -0.0009 0.0001 -0.0006 -0.0003 0.0004 -0.0000 -0.0025 -0.0093
35 0.0004 -0.0005 -0.0007 0.0003 -0.0006 -0.0017 0.0018 -0.0110
36 -0.0002 0.0001 -0.0004 -0.0002 0.0013 -0.0007 -0.0075 0.0213
37 -0.0018 -0.0004 -0.0017 -0.0007 -0.0002 -0.0002 -0.0098 0.0010
38 0.0006 -0.0002 0.0001 0.0004 -0.0010 0.0003 -0.0066 -0.0049
39 0.0012 0.0001 0.0001 0.0004 -0.0001 -0.0002 0.0229 -0.0027
33 34 35 36 37 38 39
1 0.0019 -0.0016 -0.0013 0.0001 -0.0008 -0.0001 0.0007
2 0.0002 -0.0005 -0.0025 -0.0002 -0.0004 -0.0017 -0.0011
3 -0.0036 0.0001 -0.0018 -0.0012 -0.0014 -0.0019 -0.0036
4 0.0095 -0.0034 -0.0027 0.0041 -0.0196 -0.0162 -0.0178
5 0.0027 -0.0105 -0.0351 -0.0169 -0.0043 -0.0061 0.0012
6 -0.0247 0.0014 -0.0107 -0.0042 -0.0019 0.0021 -0.0037
7 -0.0021 -0.0008 -0.0006 0.0002 -0.0026 0.0002 0.0005
8 -0.0005 0.0002 -0.0022 -0.0004 -0.0009 -0.0007 0.0009
9 -0.0002 -0.0005 -0.0020 -0.0010 -0.0001 0.0005 -0.0003
10 0.0750 -0.0579 0.0536 -0.0078 -0.2843 0.0118 0.0037
11 0.0567 0.0474 -0.2159 0.0317 0.0162 -0.0435 0.0001
12 -0.2465 -0.0093 0.0417 -0.0504 0.0086 0.0007 -0.0467
13 0.0008 -0.0005 -0.0004 0.0000 -0.0002 -0.0004 -0.0002
14 0.0004 0.0004 -0.0001 0.0002 0.0006 0.0001 0.0001
15 0.0001 0.0001 -0.0005 -0.0004 0.0005 -0.0000 0.0000
16 0.0002 -0.0008 -0.0016 -0.0003 -0.0002 0.0000 0.0005
17 -0.0003 0.0013 -0.0008 0.0006 -0.0002 -0.0008 -0.0003
18 -0.0007 -0.0002 -0.0005 -0.0003 0.0001 -0.0001 -0.0003
19 -0.0010 -0.0005 -0.0007 -0.0002 0.0001 0.0005 0.0000
20 -0.0004 0.0000 -0.0008 0.0001 0.0002 -0.0001 -0.0001
21 -0.0022 0.0003 0.0002 -0.0012 -0.0001 -0.0003 -0.0012
22 0.0005 -0.0003 -0.0003 0.0000 -0.0004 0.0001 0.0008
23 0.0009 -0.0002 -0.0001 0.0006 0.0000 -0.0002 0.0005
24 0.0002 -0.0002 -0.0005 -0.0003 0.0005 0.0003 0.0004
25 -0.0008 -0.0009 0.0004 -0.0002 -0.0018 0.0006 0.0012
26 0.0002 0.0001 -0.0005 0.0001 -0.0004 -0.0002 0.0001
27 0.0002 -0.0006 -0.0007 -0.0004 -0.0017 0.0001 0.0001
28 0.0002 -0.0003 0.0003 -0.0002 -0.0007 0.0004 0.0004
29 -0.0005 0.0004 -0.0006 0.0013 -0.0002 -0.0010 -0.0001
30 0.0003 -0.0000 -0.0017 -0.0007 -0.0002 0.0003 -0.0002
31 -0.0789 -0.0025 0.0018 -0.0075 -0.0098 -0.0066 0.0229
32 -0.0551 -0.0093 -0.0110 0.0213 0.0010 -0.0049 -0.0027
33 0.2676 0.0028 0.0063 -0.0061 0.0006 -0.0003 -0.0009
34 0.0028 0.0618 -0.0530 0.0107 -0.0104 0.0235 -0.0050
35 0.0063 -0.0530 0.2448 -0.0337 0.0019 -0.0041 0.0010
36 -0.0061 0.0107 -0.0337 0.0563 0.0010 -0.0013 -0.0049
37 0.0006 -0.0104 0.0019 0.0010 0.3059 -0.0118 -0.0024
38 -0.0003 0.0235 -0.0041 -0.0013 -0.0118 0.0517 0.0028
39 -0.0009 -0.0050 0.0010 -0.0049 -0.0024 0.0028 0.0503
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.3714 [ 1.7840]
d_dipole_x/ = 0.0167 [ 0.0803]
d_dipole_x/ = -0.0211 [ -0.1013]
d_dipole_x/ = 0.0379 [ 0.1819]
d_dipole_x/ = -0.1823 [ -0.8757]
d_dipole_x/ = 0.0482 [ 0.2315]
d_dipole_x/ = 0.0798 [ 0.3833]
d_dipole_x/ = -0.0414 [ -0.1990]
d_dipole_x/ = 0.0938 [ 0.4505]
d_dipole_x/ = 0.0709 [ 0.3406]
d_dipole_x/ = -0.1027 [ -0.4933]
d_dipole_x/ = -0.0590 [ -0.2836]
d_dipole_x/ = 0.0456 [ 0.2191]
d_dipole_x/ = -0.0513 [ -0.2462]
d_dipole_x/ = -0.0490 [ -0.2355]
d_dipole_x/ = -0.1108 [ -0.5324]
d_dipole_x/ = 0.1898 [ 0.9118]
d_dipole_x/ = -0.0472 [ -0.2268]
d_dipole_x/ = 0.0463 [ 0.2222]
d_dipole_x/ = -0.0002 [ -0.0008]
d_dipole_x/ = 0.0901 [ 0.4327]
d_dipole_x/ = 0.0310 [ 0.1488]
d_dipole_x/ = -0.0417 [ -0.2004]
d_dipole_x/ = -0.0074 [ -0.0353]
d_dipole_x/ = -0.2248 [ -1.0796]
d_dipole_x/ = -0.0064 [ -0.0307]
d_dipole_x/ = -0.0267 [ -0.1284]
d_dipole_x/ = 0.0162 [ 0.0777]
d_dipole_x/ = 0.0254 [ 0.1218]
d_dipole_x/ = 0.0048 [ 0.0230]
d_dipole_x/ = 0.0329 [ 0.1579]
d_dipole_x/ = -0.0239 [ -0.1150]
d_dipole_x/ = 0.0255 [ 0.1226]
d_dipole_x/ = 0.0152 [ 0.0732]
d_dipole_x/ = 0.0182 [ 0.0875]
d_dipole_x/ = -0.0187 [ -0.0899]
d_dipole_x/ = -0.2205 [ -1.0593]
d_dipole_x/ = 0.0075 [ 0.0359]
d_dipole_x/ = 0.0229 [ 0.1098]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1003 [ -0.4817]
d_dipole_y/ = 0.3458 [ 1.6612]
d_dipole_y/ = -0.0836 [ -0.4015]
d_dipole_y/ = 0.1318 [ 0.6332]
d_dipole_y/ = -0.4152 [ -1.9945]
d_dipole_y/ = 0.1248 [ 0.5993]
d_dipole_y/ = -0.0891 [ -0.4278]
d_dipole_y/ = 0.3458 [ 1.6608]
d_dipole_y/ = -0.1045 [ -0.5021]
d_dipole_y/ = -0.0541 [ -0.2601]
d_dipole_y/ = 0.4121 [ 1.9796]
d_dipole_y/ = -0.0390 [ -0.1872]
d_dipole_y/ = 0.0011 [ 0.0053]
d_dipole_y/ = -0.0596 [ -0.2863]
d_dipole_y/ = -0.0892 [ -0.4285]
d_dipole_y/ = 0.0141 [ 0.0680]
d_dipole_y/ = -0.1434 [ -0.6888]
d_dipole_y/ = 0.0422 [ 0.2028]
d_dipole_y/ = 0.0103 [ 0.0494]
d_dipole_y/ = 0.0544 [ 0.2611]
d_dipole_y/ = 0.0414 [ 0.1991]
d_dipole_y/ = -0.0543 [ -0.2608]
d_dipole_y/ = -0.0595 [ -0.2856]
d_dipole_y/ = -0.0499 [ -0.2396]
d_dipole_y/ = 0.0003 [ 0.0013]
d_dipole_y/ = 0.0553 [ 0.2657]
d_dipole_y/ = 0.0114 [ 0.0548]
d_dipole_y/ = 0.0545 [ 0.2616]
d_dipole_y/ = -0.1659 [ -0.7970]
d_dipole_y/ = 0.0283 [ 0.1359]
d_dipole_y/ = -0.0144 [ -0.0690]
d_dipole_y/ = 0.0358 [ 0.1719]
d_dipole_y/ = -0.0014 [ -0.0067]
d_dipole_y/ = 0.0610 [ 0.2931]
d_dipole_y/ = -0.2705 [ -1.2991]
d_dipole_y/ = 0.0530 [ 0.2544]
d_dipole_y/ = -0.0301 [ -0.1446]
d_dipole_y/ = 0.0423 [ 0.2033]
d_dipole_y/ = -0.0112 [ -0.0536]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1317 [ 0.6327]
d_dipole_z/ = -0.0182 [ -0.0874]
d_dipole_z/ = 0.1021 [ 0.4903]
d_dipole_z/ = 0.0406 [ 0.1950]
d_dipole_z/ = -0.1770 [ -0.8501]
d_dipole_z/ = 0.0286 [ 0.1374]
d_dipole_z/ = -0.1185 [ -0.5692]
d_dipole_z/ = -0.0225 [ -0.1083]
d_dipole_z/ = 0.3422 [ 1.6437]
d_dipole_z/ = 0.0031 [ 0.0151]
d_dipole_z/ = -0.0799 [ -0.3838]
d_dipole_z/ = 0.0816 [ 0.3921]
d_dipole_z/ = -0.0024 [ -0.0115]
d_dipole_z/ = -0.0793 [ -0.3809]
d_dipole_z/ = -0.0223 [ -0.1070]
d_dipole_z/ = -0.0262 [ -0.1256]
d_dipole_z/ = 0.0668 [ 0.3207]
d_dipole_z/ = 0.0078 [ 0.0377]
d_dipole_z/ = 0.0234 [ 0.1126]
d_dipole_z/ = 0.0163 [ 0.0782]
d_dipole_z/ = -0.1739 [ -0.8351]
d_dipole_z/ = -0.0485 [ -0.2330]
d_dipole_z/ = -0.0902 [ -0.4335]
d_dipole_z/ = -0.0259 [ -0.1242]
d_dipole_z/ = 0.0293 [ 0.1407]
d_dipole_z/ = 0.0041 [ 0.0196]
d_dipole_z/ = 0.0576 [ 0.2766]
d_dipole_z/ = -0.0221 [ -0.1061]
d_dipole_z/ = 0.1970 [ 0.9463]
d_dipole_z/ = -0.0896 [ -0.4302]
d_dipole_z/ = 0.0667 [ 0.3205]
d_dipole_z/ = 0.0326 [ 0.1564]
d_dipole_z/ = -0.1766 [ -0.8482]
d_dipole_z/ = -0.0098 [ -0.0473]
d_dipole_z/ = -0.0443 [ -0.2126]
d_dipole_z/ = 0.0120 [ 0.0576]
d_dipole_z/ = -0.0423 [ -0.2032]
d_dipole_z/ = -0.0139 [ -0.0667]
d_dipole_z/ = 0.0494 [ 0.2373]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.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
--------------------------------------------------------------------------
C 1 -2.5866170D+00 -8.6793555D-01 3.0662435D-01 1.2000000D+01
C 2 1.7266402D-01 -4.6280998D-01 1.6371996D-01 1.2000000D+01
C 3 1.2974128D+00 -3.6795249D-01 -2.3899615D+00 1.2000000D+01
C 4 1.2914004D+00 1.2260206D+00 2.0862865D+00 1.2000000D+01
H 5 -3.2119002D+00 -2.3979013D+00 -9.1621699D-01 1.0078250D+00
H 6 -3.6957834D+00 8.1109686D-01 -2.8167261D-01 1.0078250D+00
H 7 -3.2110812D+00 -1.2957034D+00 2.2193108D+00 1.0078250D+00
H 8 6.1700355D-01 -1.8881922D+00 -3.5956166D+00 1.0078250D+00
H 9 3.3515952D+00 -4.7547189D-01 -2.3412153D+00 1.0078250D+00
H 10 8.5558918D-01 1.4047215D+00 -3.4179913D+00 1.0078250D+00
H 11 6.4725195D-01 7.7660262D-01 3.9875282D+00 1.0078250D+00
H 12 8.0496660D-01 3.2431353D+00 1.7923413D+00 1.0078250D+00
H 13 3.3462790D+00 1.1493679D+00 2.0831498D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.57904D+01
2 2.60619D+00 3.79291D+01
3 -8.85998D-01 2.00070D+00 4.35831D+01
4 -1.70006D+01 -2.10550D+00 7.29328D-01 3.86472D+01
5 -2.93304D+00 -4.65224D+00 -6.93222D-01 8.11052D+00 1.93367D+01
6 1.10488D+00 -6.98014D-01 -6.25805D+00 -2.85306D+00 7.71181D+00 3.89676D+01
7 -2.12676D+00 -2.71626D-01 2.95457D+00 -8.46837D+00 -7.77030D-01 4.53216D+00 4.25895D+01
8 -2.02318D-01 1.32878D-01 4.49666D-01 -1.12370D+00 -4.42893D+00 -1.76625D-01 1.50858D+00 3.72091D+01
9 9.55154D-01 2.21466D-01 -2.48605D-01 4.70190D+00 -1.00899D+00 -1.55748D+01 9.61771D-01 3.67475D+00 3.70980D+01
10 -2.11178D+00 -2.06881D+00 -2.12143D+00 -8.46403D+00 -3.45870D+00 -3.01802D+00 4.55531D-01 6.49777D-01 4.69606D-01 4.27515D+01
11 -6.14696D-01 -2.87933D-01 -3.61693D-01 -3.73160D+00 -8.14624D+00 -5.66686D+00 1.93124D-01 1.64459D-01 -2.99437D-01 4.23568D-01
12 -6.94784D-01 -1.59918D-01 9.65617D-02 -2.96356D+00 -5.08186D+00 -1.19255D+01 -8.70002D-01 -1.95738D+00 -3.02136D+00 -1.71352D+00
13 -1.80309D+01 -1.53938D+01 -1.20555D+01 -2.83978D+00 -5.00292D+00 -5.31682D+00 8.63527D-02 -1.68795D-01 -4.76847D-01 -7.40066D-01
14 -1.39978D+01 -5.19298D+01 -3.15804D+01 -1.30230D-01 -1.84425D+00 -1.11888D+00 -2.45004D-01 -4.87648D-01 -7.65994D-01 2.98023D-01
15 -1.04600D+01 -3.13760D+01 -3.85933D+01 2.51123D-01 5.04396D-01 -1.25702D+00 3.04308D-02 -2.48082D-01 -8.71395D-01 5.07480D-01
16 -2.50704D+01 2.47416D+01 -8.69920D+00 -7.46654D+00 6.58387D+00 -2.30362D+00 -5.89208D-01 4.19752D-01 -4.76280D-01 -5.92456D-01
17 2.06760D+01 -5.05967D+01 1.35666D+01 2.50744D+00 7.71021D-01 -3.80460D-01 4.25172D-01 2.04877D-01 1.55211D-01 9.52264D-02
18 -7.46993D+00 1.37709D+01 -1.75216D+01 -7.94195D-02 -2.89136D-01 -1.32045D+00 1.86997D-01 -1.69119D-02 -4.51378D-01 -1.50136D-01
19 -1.79763D+01 -4.45468D+00 1.89457D+01 -2.86671D+00 -5.67875D-01 7.26853D+00 -7.27359D-01 -3.85703D-01 -7.54857D-01 8.54003D-02
20 -4.35689D+00 -1.60450D+01 1.33887D+01 3.38367D-01 -1.80311D+00 8.97551D-01 6.09730D-02 -3.07955D-01 -4.18821D-01 1.48051D-01
21 1.68604D+01 1.30794D+01 -7.37576D+01 1.42781D+00 -1.26738D-01 -1.59222D+00 -1.12391D-01 8.03987D-02 -1.03344D-01 2.33180D-01
22 -6.81720D-01 -2.24772D-01 -3.84867D-01 -7.36955D-01 2.41031D+00 2.15687D+00 -2.20891D+01 -1.80517D+01 -1.30655D+01 -7.31102D-01
23 -6.34568D-01 -4.91791D-01 -5.20582D-01 -2.71640D-01 -8.02645D-01 4.00419D-01 -1.84506D+01 -5.19459D+01 -2.90659D+01 -2.66976D-02
24 -3.90840D-01 -4.79175D-01 -4.42457D-01 -3.54010D+00 -5.55560D+00 -6.03591D+00 -1.42409D+01 -3.03112D+01 -3.45271D+01 7.70868D-01
25 -2.51579D-01 1.91738D-01 3.70622D-01 -5.66549D+00 -5.61643D-01 1.30705D+00 -8.12481D+01 3.76080D+00 -4.89913D+00 -7.54705D-01
26 -1.96908D-01 -2.89389D-01 -4.41150D-02 -4.72271D-01 -1.90237D+00 1.83701D-01 3.67677D+00 -1.30681D+01 -4.57712D-01 -4.72193D-03
27 -1.53174D-01 -3.01075D-01 -1.22365D+00 6.84680D+00 2.17553D-01 -8.93008D-01 -2.91432D+00 -3.10980D-01 -1.29361D+01 -1.42242D-01
28 -4.38132D-01 -1.32862D-01 8.47139D-02 -1.04140D+00 -2.64737D+00 1.58494D+00 -1.59785D+01 1.12558D+01 -5.84284D+00 -2.13701D-01
29 -1.19571D-01 2.71122D-02 6.50030D-01 -1.26784D+00 -1.20480D+00 3.80325D+00 1.24833D+01 -5.39701D+01 1.99875D+01 -2.01536D-01
30 -3.98593D-01 3.47910D-01 -5.67612D-01 -1.05754D+00 6.67985D+00 -6.53417D+00 -7.40437D+00 2.35804D+01 -2.33775D+01 1.23791D-01
31 -6.58115D-01 6.96845D-02 4.13932D-01 -7.73954D-01 5.96644D-01 -3.12752D+00 -7.22996D-01 -4.67423D-01 -4.45341D-01 -2.11999D+01
32 -1.36574D-01 -2.35722D-01 2.82269D-01 1.83687D+00 -9.69319D-01 -4.46164D+00 -4.70483D-01 -6.57253D-01 -4.82302D-01 -5.35678D+00
33 5.46956D-01 4.45889D-02 -1.02748D+00 2.73462D+00 7.72742D-01 -7.10524D+00 -6.02324D-01 -1.37214D-01 -5.66005D-02 2.15622D+01
34 -4.71694D-01 -1.34317D-01 2.16234D-02 -9.66340D-01 -3.02253D+00 3.94521D-01 -2.20737D-01 6.81882D-02 -1.53689D-01 -1.66612D+01
35 -3.75635D-01 -7.32798D-01 -5.19520D-01 -7.86852D-01 -1.00878D+01 -3.07933D+00 -1.69025D-01 -6.30461D-01 -5.74901D-01 1.54242D+01
36 1.85165D-02 -4.72361D-02 -3.46417D-01 1.19038D+00 -4.85956D+00 -1.19599D+00 5.91497D-02 -1.10413D-01 -2.93601D-01 -2.24819D+00
37 -2.39823D-01 -1.07512D-01 -3.92593D-01 -5.62833D+00 -1.24335D+00 -5.37883D-01 -7.56961D-01 -2.67846D-01 -4.04022D-02 -8.17641D+01
38 -1.85489D-02 -4.95869D-01 -5.33861D-01 -4.65883D+00 -1.75825D+00 6.02790D-01 6.14356D-02 -1.99978D-01 1.48420D-01 3.39878D+00
39 2.13341D-01 -3.21035D-01 -1.03130D+00 -5.12547D+00 3.31764D-01 -1.06026D+00 1.42847D-01 2.50756D-01 -9.27187D-02 1.05157D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.31499D+01
12 -1.21022D+00 4.09550D+01
13 1.84836D-01 8.30982D-01 7.46821D+01
14 1.47363D-01 3.13305D-01 5.86291D+01 1.91433D+02
15 3.88226D-02 -9.31813D-02 4.67471D+01 1.20160D+02 1.39912D+02
16 6.26862D-01 1.02610D-01 4.34222D-01 -6.10727D+00 2.07332D+00 1.05943D+02
17 1.40052D-01 -2.10208D-01 1.02993D+01 -2.41990D+01 5.93932D+00 -9.18748D+01 1.88032D+02
18 2.48426D-01 -1.00588D-01 8.36786D+00 -1.43627D+01 7.70611D-01 3.30643D+01 -5.24760D+01 6.42299D+01
19 1.66728D-01 4.68064D-01 -2.53330D+00 2.10533D+00 -8.24351D+00 -1.24680D+00 2.73544D+00 -1.21840D+01 7.44970D+01
20 -2.25943D-01 2.48891D-01 6.75557D+00 1.10963D+00 -1.84388D+01 -6.42030D+00 -7.16991D+00 1.90000D+01 1.66796D+01 5.87878D+01
21 -2.21404D-01 -6.26498D-01 3.99380D+00 4.28244D+00 -1.69539D+01 1.08778D+00 1.74043D+00 -1.10010D+01 -7.19483D+01 -5.18480D+01
22 -7.65851D-02 6.71431D-01 -2.69775D-01 -1.38532D+00 -1.57013D+00 -6.96648D-01 -2.33367D-01 -4.21041D-01 -4.43432D-01 -4.07180D-01
23 1.03110D-01 5.80251D-01 2.86208D-01 -1.37320D+00 -1.87635D+00 -1.79420D-01 -7.64270D-01 -4.28793D-01 -5.81406D-01 -3.91772D-01
24 1.42903D-01 -4.56673D-01 8.16979D-01 -3.20770D-01 -9.26580D-01 -2.81675D-01 3.93685D-01 -5.77882D-01 -6.61394D-01 -6.37740D-02
25 -1.90691D-01 2.11949D-01 5.08675D-02 2.45672D-01 -1.49174D-02 -2.67849D-01 -2.44130D-01 3.79661D-02 -2.13750D-01 1.74308D-01
26 -3.29021D-01 8.83526D-02 3.09392D-01 -3.30180D-01 -3.86960D-01 -2.94477D-01 -3.89035D-01 1.71895D-01 -1.81425D-01 2.01760D-02
27 -2.03952D-02 5.88928D-02 -3.10296D-01 -5.47561D-01 -9.69747D-01 -3.94610D-01 4.35720D-01 -6.48082D-01 3.94285D-01 -8.47961D-02
28 1.23085D-01 5.84710D-02 -4.35645D-01 -1.38323D-01 -1.99385D-01 -7.45761D-01 1.11864D+00 -5.82736D-01 -5.19751D-01 2.54908D-01
29 8.56989D-02 1.51249D-01 -2.74318D-01 -6.54967D-01 1.26426D-01 -6.71152D-01 -4.53310D-01 8.84025D-01 -1.15056D-01 1.66691D-01
30 6.55069D-01 -4.88755D-01 2.26179D-02 -3.03219D-01 -9.33456D-01 8.12159D-01 3.06177D-01 -6.12797D-01 -2.83317D-01 -2.87370D-01
31 -5.81924D+00 2.03492D+01 -4.22930D-01 1.36522D-01 8.08211D-01 -6.63053D-01 6.69669D-02 4.53203D-01 -2.75083D-01 -1.06105D-01
32 -1.63504D+01 1.48357D+01 6.66807D-02 -2.31191D-01 3.34740D-01 6.97232D-02 -8.98398D-01 5.35181D-01 -4.20521D-02 -2.68511D-01
33 1.63016D+01 -7.08759D+01 8.03174D-01 4.42699D-01 8.75379D-02 2.28315D-01 -2.83333D-01 -7.10039D-01 -9.68526D-01 -3.51203D-01
34 1.36200D+01 -2.68090D+00 -5.38667D-01 3.90946D-01 5.13942D-02 -7.52900D-01 1.30244D+00 -2.18171D-01 -4.62820D-01 1.41614D-02
35 -6.20913D+01 1.19862D+01 -3.54330D-01 -1.22587D-01 -5.15586D-01 -1.62823D+00 -7.63369D-01 -5.16837D-01 -7.19236D-01 -7.81432D-01
36 9.12681D+00 -1.44950D+01 3.89913D-02 1.66976D-01 -3.81177D-01 -3.43194D-01 5.78214D-01 -3.44415D-01 -2.19004D-01 1.32054D-01
37 4.65483D+00 2.47133D+00 -2.20785D-01 5.81131D-01 4.68047D-01 -2.28489D-01 -2.17641D-01 1.37940D-01 5.17079D-02 1.95241D-01
38 -1.24960D+01 2.08484D-01 -3.72777D-01 8.61627D-02 -3.92246D-03 3.65024D-02 -8.09068D-01 -5.81523D-02 4.64431D-01 -1.22384D-01
39 2.02976D-02 -1.34395D+01 -2.28558D-01 8.70672D-02 4.89251D-02 4.82511D-01 -3.21983D-01 -2.51655D-01 3.44043D-02 -1.34108D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.70968D+02
22 -7.17791D-01 7.86871D+01
23 2.11033D-01 6.89762D+01 1.91193D+02
24 3.55279D-01 5.09470D+01 1.13958D+02 1.36180D+02
25 -7.26422D-01 -1.02899D+01 5.94930D-01 -1.09255D+00 3.01632D+02
26 5.54042D-02 -1.91917D+01 -1.54539D+00 9.29724D-01 -1.40187D+01 4.85533D+01
27 1.10149D-01 -1.35174D+01 3.69751D+00 -3.91623D+00 9.08424D+00 -1.17332D+00 5.30819D+01
28 -2.74686D-01 -2.47746D+00 -9.28845D+00 3.92937D+00 -7.91825D+00 2.28272D+01 -1.13968D+01 5.91156D+01
29 1.29762D-01 5.57835D+00 -2.54862D+01 8.62483D+00 3.55051D+00 -4.44440D+00 5.86977D-01 -4.35838D+01 2.02205D+02
30 -3.05974D-02 3.56624D+00 -1.34368D+01 3.81810D+00 -4.10836D-01 1.67384D+00 -4.03782D+00 2.27441D+01 -9.01951D+01 9.76155D+01
31 2.04572D+00 -7.50126D-02 -3.04492D-01 -4.05870D-01 -6.37735D-01 -3.65197D-01 -6.45236D-01 -4.32278D-01 -1.18980D-01 6.39302D-02
32 1.20454D+00 3.18747D-02 -5.69328D-02 -5.36420D-01 -3.65764D-01 -3.30420D-01 1.13444D-01 -2.63158D-02 -7.50716D-01 -1.82199D-01
33 -2.20473D+00 5.44620D-01 9.37301D-01 2.41392D-01 -8.11051D-01 1.76950D-01 1.57451D-01 1.90374D-01 -5.05763D-01 2.60405D-01
34 2.59118D-01 -3.46749D-01 -1.66926D-01 -1.61986D-01 -9.00057D-01 1.39017D-01 -5.47378D-01 -2.54415D-01 3.73164D-01 -1.33088D-02
35 1.61153D-01 -3.35697D-01 -1.34529D-01 -4.75098D-01 4.19148D-01 -5.00552D-01 -6.48217D-01 3.01224D-01 -5.98260D-01 -1.63934D+00
36 -1.19974D+00 2.64813D-02 5.86354D-01 -2.50819D-01 -1.54349D-01 1.09044D-01 -3.98649D-01 -1.71932D-01 1.29254D+00 -7.36612D-01
37 -1.36918D-01 -3.65862D-01 1.79208D-03 4.92185D-01 -1.82953D+00 -3.97728D-01 -1.72307D+00 -6.87979D-01 -2.15710D-01 -2.21886D-01
38 -3.07323D-01 1.41910D-01 -1.70415D-01 3.46580D-01 5.66560D-01 -1.93467D-01 1.24293D-01 4.07829D-01 -9.43098D-01 2.86584D-01
39 -1.16360D+00 7.45054D-01 4.79579D-01 3.94751D-01 1.22812D+00 5.68133D-02 5.61754D-02 4.14850D-01 -5.30953D-02 -2.15636D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 7.53972D+01
32 2.17787D+01 6.48506D+01
33 -7.82635D+01 -5.46654D+01 2.65557D+02
34 -2.43915D+00 -9.26287D+00 2.75537D+00 6.13363D+01
35 1.83339D+00 -1.08820D+01 6.25876D+00 -5.25753D+01 2.42899D+02
36 -7.40146D+00 2.11755D+01 -6.03388D+00 1.06334D+01 -3.34876D+01 5.58148D+01
37 -9.73300D+00 9.74786D-01 5.70359D-01 -1.03053D+01 1.92131D+00 1.03294D+00 3.03544D+02
38 -6.55549D+00 -4.81629D+00 -3.38437D-01 2.32763D+01 -4.06089D+00 -1.28905D+00 -1.16950D+01 5.13296D+01
39 2.27203D+01 -2.65819D+00 -9.21940D-01 -4.97593D+00 1.00341D+00 -4.86708D+00 -2.37096D+00 2.74304D+00 4.99033D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -397.31 -375.38 -359.97 -262.42 -172.97 117.36
1 -0.11001 0.02764 0.01672 -0.03883 0.03194 -0.00759
2 -0.01647 -0.12303 0.06106 0.14519 -0.09730 -0.01762
3 0.03757 0.02756 0.14188 -0.03495 0.05112 -0.12178
4 -0.11088 0.02524 0.01628 -0.01377 0.00442 -0.00166
5 -0.02021 -0.10195 0.03376 0.00779 0.05467 0.00848
6 0.02309 0.02847 0.10969 0.00068 0.01152 0.02256
7 -0.13350 0.03597 0.01791 0.02891 0.01253 0.12019
8 -0.03150 -0.13843 0.02220 -0.16356 -0.06059 0.02336
9 0.00740 0.03100 0.11163 0.01574 0.01590 0.08042
10 -0.13189 0.02417 0.03117 0.00829 -0.04047 -0.12535
11 -0.01761 -0.10769 0.02351 0.02931 0.18085 0.02023
12 0.03672 0.03565 0.11136 -0.03167 -0.06278 0.09016
13 -0.12034 0.06017 -0.03525 -0.10381 0.09929 0.04654
14 -0.02499 -0.16522 0.06745 0.22209 -0.17355 -0.00867
15 0.05795 0.05421 0.17365 -0.09306 0.10630 -0.15632
16 -0.12731 0.00585 0.03224 0.05659 -0.06774 0.00164
17 -0.02003 -0.15641 0.08424 0.22594 -0.17764 -0.02264
18 0.05006 0.00976 0.18217 0.00057 0.01669 -0.15214
19 -0.09608 0.04296 0.05862 -0.08348 0.07016 -0.07867
20 -0.00507 -0.12848 0.09015 0.13496 -0.07884 -0.03642
21 0.04684 0.03459 0.17083 -0.05405 0.06955 -0.14893
22 -0.16902 0.05421 0.02676 0.06880 0.02582 0.13787
23 -0.04178 -0.18810 0.01558 -0.26579 -0.11941 0.02855
24 0.02970 0.07243 0.12046 0.11512 0.08118 0.05634
25 -0.14131 0.03886 0.02061 0.03186 0.01489 0.11716
26 -0.03864 -0.14973 0.03133 -0.14383 -0.04958 0.00915
27 -0.02319 0.04967 0.12898 0.05210 0.02993 0.12715
28 -0.16435 0.03640 0.01859 0.01894 0.01272 0.15262
29 -0.04324 -0.17612 0.02059 -0.25230 -0.10720 0.02928
30 0.00230 -0.01026 0.11489 -0.12371 -0.06182 0.07284
31 -0.17274 0.03438 0.04149 0.01165 -0.05036 -0.15042
32 -0.02891 -0.13950 0.02572 0.04724 0.23122 0.00297
33 0.02815 0.03685 0.11948 -0.02592 -0.05627 0.07374
34 -0.16920 0.02417 0.04675 0.00792 -0.05059 -0.16092
35 -0.02835 -0.11677 0.03672 0.02844 0.17272 0.01065
36 0.04187 0.05739 0.14042 -0.04294 -0.12175 0.09105
37 -0.14128 0.02578 0.03120 0.00669 -0.04125 -0.12499
38 -0.00481 -0.12553 0.01515 0.02278 0.19905 0.05715
39 0.07226 0.03706 0.11984 -0.03898 -0.04952 0.12778
7 8 9 10 11 12
Frequency 372.79 450.39 458.33 601.13 605.50 669.55
1 -0.00181 0.08364 -0.10393 -0.00597 0.00234 -0.00244
2 -0.03211 0.01769 -0.02583 -0.04600 -0.00019 0.00070
3 -0.10879 0.01028 0.01339 0.01612 0.00786 0.00468
4 -0.00318 0.03917 -0.10881 -0.01454 -0.01136 -0.00133
5 0.06160 0.12032 0.13968 0.02222 0.05095 0.00355
6 0.07842 -0.06225 -0.05843 -0.00657 -0.01967 -0.00047
7 -0.10847 -0.01318 0.06579 0.00764 0.00544 0.00109
8 -0.01438 -0.02648 0.01433 0.01814 -0.04922 -0.00443
9 0.04560 -0.11682 0.02621 -0.00253 -0.01090 -0.01036
10 0.10269 -0.03731 0.05240 0.00127 0.00519 0.00010
11 0.03640 -0.01666 -0.04972 0.00032 0.00491 0.01128
12 0.06510 0.11054 -0.01640 0.00029 0.01446 0.00408
13 0.15980 0.09912 -0.03715 -0.06152 0.01163 -0.00367
14 -0.04034 -0.02717 -0.13742 0.32269 0.07626 -0.01234
15 -0.19449 0.04898 0.11781 -0.40517 -0.09220 0.02020
16 -0.03023 0.00728 -0.26198 -0.02316 -0.04902 -0.00069
17 -0.08144 -0.03020 -0.15209 0.13921 0.01785 -0.00394
18 -0.19530 -0.00047 -0.03461 0.52878 0.14502 -0.01378
19 -0.14506 0.13988 -0.04260 0.05391 0.04049 -0.00750
20 -0.09433 0.04099 0.01829 -0.54962 -0.13809 0.01992
21 -0.17725 0.04008 0.04398 -0.07936 -0.01050 0.00749
22 -0.18877 -0.00639 0.16636 0.12089 -0.39846 -0.02569
23 -0.05708 -0.14624 -0.05466 -0.07970 0.26059 0.01380
24 0.13373 0.02591 0.05136 0.05058 -0.15426 -0.01731
25 -0.10735 -0.01033 0.06646 0.01481 -0.02409 -0.00063
26 -0.01830 0.01069 0.03824 0.14456 -0.56579 -0.04272
27 -0.03531 -0.17216 0.16747 0.02926 -0.04480 -0.01047
28 -0.16417 -0.07744 0.12892 -0.08808 0.46632 0.03824
29 -0.04596 -0.13838 -0.04752 -0.05888 0.18579 0.00637
30 0.00942 -0.27222 -0.11208 -0.08766 0.16916 -0.00828
31 0.17359 -0.13436 0.09428 0.02885 -0.03239 0.46236
32 0.05673 -0.12947 -0.08381 -0.01528 0.00023 -0.32547
33 0.08850 0.04935 -0.01060 0.00619 -0.00027 0.08915
34 0.16507 -0.03102 0.16124 -0.00930 0.04734 -0.47228
35 0.05537 0.00547 0.00050 0.00190 0.02075 -0.06616
36 0.09056 0.22870 0.08255 0.02297 0.03253 0.31315
37 0.10160 -0.04002 0.05173 0.00164 0.00374 0.01199
38 -0.01386 -0.00805 -0.14722 0.00780 -0.02671 0.41728
39 0.00738 0.22072 -0.09535 -0.02865 0.04881 -0.39387
13 14 15 16 17 18
Frequency 767.09 998.80 1000.75 1021.23 1035.13 1053.69
1 -0.13447 0.01457 0.05342 0.04206 0.01348 0.00156
2 -0.02785 -0.01461 -0.07851 0.07101 0.04180 0.02858
3 0.01476 -0.06025 -0.00359 0.05653 -0.07291 -0.04382
4 0.03195 -0.03025 -0.07787 -0.06074 -0.02364 0.00072
5 -0.07072 -0.01061 -0.00987 -0.00594 -0.01683 -0.04599
6 0.02606 -0.07131 -0.00068 0.04654 0.00017 -0.03720
7 0.06116 -0.03571 -0.03677 -0.01698 0.03068 -0.08212
8 -0.00432 -0.09224 0.02284 -0.05128 -0.00775 0.04218
9 -0.12054 0.02519 -0.03913 -0.06232 -0.00176 0.00276
10 0.06096 0.02970 -0.03551 -0.02927 -0.03586 0.06800
11 0.07373 0.06145 0.01827 -0.01440 -0.02277 -0.00891
12 0.09299 0.01803 0.04680 0.02315 0.05943 0.03179
13 -0.19504 -0.18723 -0.23085 0.49551 -0.06507 0.00626
14 -0.01586 -0.03028 0.08055 0.00147 -0.11541 -0.07060
15 0.02345 0.07524 -0.03630 -0.10667 0.16684 0.07418
16 -0.09323 0.00376 0.44657 -0.13352 -0.25808 -0.16153
17 -0.01421 0.04301 0.18809 -0.11645 -0.04815 -0.04699
18 -0.00338 0.11674 -0.03412 -0.14264 0.20602 0.07394
19 -0.20829 0.26304 -0.02795 -0.14115 0.44605 0.21386
20 -0.01525 0.06410 0.21423 -0.18243 -0.02583 -0.04864
21 -0.00434 0.04548 0.03160 -0.06646 0.06464 0.01360
22 0.08297 0.16828 0.12892 0.26243 -0.11483 0.18181
23 0.03140 0.12088 -0.04629 0.06746 0.01796 -0.11586
24 -0.18283 -0.34740 -0.05009 -0.36719 0.04667 0.04462
25 0.06512 -0.02407 -0.04686 -0.01311 0.03441 -0.09772
26 0.00914 0.24281 -0.08816 0.13919 0.00707 -0.12414
27 -0.17583 0.14420 0.23502 0.16718 -0.21150 0.43956
28 0.03823 -0.12266 0.21251 0.08150 -0.13043 0.27530
29 0.00562 0.11189 -0.01098 0.06995 -0.02659 -0.00226
30 -0.07601 0.38378 -0.19715 0.10035 0.03545 -0.21708
31 0.05833 -0.01874 0.21200 0.08361 0.24459 -0.12338
32 0.14551 -0.14209 0.15565 0.12747 0.32160 0.13278
33 0.11288 -0.04848 0.16534 0.09863 0.24178 0.00237
34 0.04682 0.08334 0.19255 0.02293 0.09227 -0.21620
35 0.04506 0.10965 0.06613 -0.01816 -0.04000 -0.11515
36 0.03228 0.27166 -0.00779 -0.09094 -0.25410 -0.15757
37 0.06345 0.02687 -0.03960 -0.03124 -0.03516 0.07715
38 0.10670 -0.02041 -0.15758 -0.04320 -0.03610 0.30619
39 0.14978 0.14037 -0.21439 -0.11985 -0.28342 0.22089
19 20 21 22 23 24
Frequency 1090.04 1249.89 1264.62 1331.86 1338.10 1359.06
1 -0.01251 0.02950 -0.00271 -0.05680 -0.10678 0.08881
2 0.05789 0.00044 -0.02399 -0.00998 -0.00408 0.00845
3 -0.02399 -0.01954 -0.06734 -0.01373 0.01587 -0.00003
4 0.02232 -0.17983 0.04604 0.03779 0.06198 -0.00932
5 -0.09028 -0.04182 0.08079 0.02794 0.00949 -0.02376
6 0.03580 0.06749 0.18216 0.04760 -0.03946 -0.01656
7 -0.01700 0.06141 -0.02623 0.00070 -0.05274 -0.02992
8 0.05518 0.02330 -0.02128 -0.00539 -0.01158 0.00053
9 -0.02402 -0.00662 -0.04100 -0.04590 0.09968 0.08764
10 -0.04486 0.06614 -0.00322 -0.05559 -0.01544 -0.02208
11 0.07875 0.01406 -0.02734 -0.08871 0.00315 -0.03050
12 -0.03169 -0.03097 -0.04289 -0.09191 0.01865 -0.03755
13 0.11672 0.20009 -0.18929 0.12133 0.25595 -0.24350
14 -0.07492 -0.04910 -0.06723 -0.07034 -0.06727 0.08879
15 0.06929 -0.02795 0.10709 -0.00927 -0.07017 0.04563
16 -0.20943 0.16987 -0.06077 0.12680 0.26688 -0.28228
17 -0.07095 0.10259 0.03600 0.10024 0.14571 -0.17274
18 0.05503 0.00550 0.20996 0.02127 -0.13698 0.07928
19 0.15705 0.24187 0.06416 0.14996 0.28516 -0.29735
20 -0.11673 0.02909 0.11945 0.00681 -0.09446 0.05646
21 -0.00244 0.05934 0.00469 0.05402 0.10696 -0.10427
22 0.03358 -0.05453 0.18095 -0.01025 0.15561 0.12234
23 -0.08219 0.08494 0.03664 -0.08050 0.13140 0.15428
24 0.11418 -0.04411 -0.22027 0.07311 -0.22285 -0.22146
25 -0.02701 0.05610 -0.01220 -0.00390 -0.01704 -0.00778
26 -0.13998 -0.05589 0.08398 0.01785 0.08840 0.02595
27 0.09923 -0.26310 -0.05114 0.11764 -0.31306 -0.29875
28 0.12494 -0.06300 0.19171 0.00655 0.21596 0.13794
29 -0.03085 -0.10333 0.01096 0.07863 -0.10700 -0.14602
30 -0.19001 -0.16746 -0.07678 0.12015 -0.25826 -0.28768
31 0.09993 -0.12192 -0.14300 0.17591 0.02303 0.11409
32 -0.28933 0.00531 -0.14371 0.32690 -0.05212 0.17401
33 -0.07137 -0.08322 -0.11645 0.10335 0.01197 0.06354
34 0.24747 -0.14818 -0.14741 0.24381 0.06189 0.13869
35 0.19352 -0.01282 -0.06514 0.10430 0.00390 0.05730
36 0.35807 0.14984 -0.11302 0.35496 -0.08088 0.20672
37 -0.05637 0.05547 -0.01083 -0.01888 -0.01171 -0.00880
38 -0.34600 0.07188 -0.11496 0.33732 0.00388 0.16345
39 -0.04940 0.22135 -0.08667 0.25120 -0.06308 0.15110
25 26 27 28 29 30
Frequency 1426.88 1433.69 1446.36 1457.68 1468.82 1473.36
1 0.01641 0.00421 0.00956 0.00358 0.00214 0.02305
2 0.04874 0.00407 0.01783 0.01330 0.00621 0.00587
3 -0.01035 -0.00357 0.02219 -0.02232 0.02768 0.00488
4 -0.00994 -0.00947 -0.00698 -0.00870 0.00652 -0.05687
5 0.00454 -0.00416 0.01635 0.02812 0.02262 -0.01439
6 0.00615 -0.00313 -0.00006 -0.01478 0.04832 0.01920
7 0.01356 -0.02046 -0.03046 -0.00492 0.02168 -0.01337
8 -0.01779 0.03299 0.00287 0.02814 0.01666 -0.01380
9 -0.00327 0.00419 -0.00449 0.01209 -0.00303 -0.02201
10 0.00614 0.01950 0.01632 -0.02571 -0.02001 -0.02331
11 -0.01173 -0.02248 0.00801 0.01524 -0.01061 0.00486
12 0.00790 0.03259 -0.03145 -0.01382 -0.00718 0.01845
13 -0.20356 0.00687 -0.25651 0.07892 -0.31859 -0.08795
14 -0.24312 -0.03195 0.10030 -0.23570 0.23243 0.05964
15 0.44027 0.04269 0.02926 0.25779 -0.11441 -0.01516
16 0.24751 0.02055 0.03871 0.14935 -0.03752 -0.01946
17 0.13517 0.02162 -0.08956 0.17592 -0.17965 -0.05259
18 -0.11187 0.02245 -0.33097 0.19434 -0.43376 -0.09271
19 -0.12049 -0.03909 0.14418 -0.20730 0.30032 0.04749
20 -0.55797 -0.03466 -0.26832 -0.13523 -0.18577 -0.04108
21 -0.18443 -0.02233 -0.00811 -0.11423 0.06724 0.00162
22 -0.22230 0.39921 0.22436 0.28784 0.05471 0.00183
23 0.10987 -0.18280 -0.22480 -0.05055 0.14690 -0.19988
24 -0.01852 0.02538 0.15625 -0.07683 -0.21387 0.23679
25 0.01674 -0.02610 -0.01184 -0.02310 -0.00870 0.01239
26 0.19359 -0.36892 -0.00304 -0.36962 -0.28430 0.25350
27 0.11888 -0.23670 -0.26847 -0.08593 0.17907 -0.22789
28 0.04862 -0.10214 0.19901 -0.22733 -0.32915 0.34248
29 -0.05831 0.09574 0.17394 0.00633 -0.13304 0.17206
30 -0.11881 0.20254 0.20540 0.10429 -0.08858 0.13691
31 -0.15792 -0.41279 0.12303 0.34660 0.04682 0.08374
32 0.04002 0.06966 0.23782 -0.19388 -0.16211 -0.39491
33 -0.04476 -0.11179 0.08305 0.06686 -0.02573 -0.05870
34 0.06388 0.18779 -0.34520 -0.00344 0.14762 0.34708
35 0.02785 0.07491 -0.06403 -0.03832 0.01248 0.04044
36 0.08080 0.17975 0.13585 -0.26692 -0.13236 -0.30190
37 0.00763 0.01880 -0.00851 -0.01556 -0.00393 0.00579
38 0.09018 0.23641 -0.33522 -0.03729 0.15337 0.34584
39 -0.14379 -0.42118 0.14036 0.34379 0.05921 0.11985
31 32 33 34 35 36
Frequency 2731.70 2745.25 2748.36 2919.11 2935.72 2941.09
1 -0.00202 0.01671 0.03327 0.01023 0.00558 0.02411
2 0.00150 -0.02519 -0.05215 0.01904 0.00915 0.04347
3 -0.00015 0.00770 0.01571 -0.01356 -0.01058 -0.03525
4 -0.00113 0.00174 0.00425 -0.00218 0.00086 0.00110
5 -0.00675 -0.00370 -0.00073 0.00098 0.00022 0.00079
6 -0.00301 0.00472 -0.00129 -0.00085 -0.00105 -0.00064
7 0.00027 0.01492 -0.00773 -0.04097 0.04821 0.00933
8 0.00183 -0.05619 0.02753 0.02080 -0.01908 0.00347
9 -0.00165 0.03002 -0.01372 0.00921 -0.00695 0.00374
10 0.01659 0.00086 -0.00029 -0.03271 -0.02876 0.02983
11 -0.06961 -0.00390 -0.00160 0.01088 0.01166 -0.00611
12 0.01586 -0.00041 0.00022 -0.02898 -0.02745 0.00670
13 -0.00012 0.00222 0.00607 -0.05464 -0.02334 -0.13107
14 0.00467 -0.02674 -0.05437 -0.13280 -0.06295 -0.32807
15 0.00085 -0.00319 -0.01184 -0.11627 -0.05725 -0.28664
16 0.01413 -0.21843 -0.44106 0.02531 0.01048 0.04502
17 -0.03715 0.33332 0.69637 -0.02648 -0.00941 -0.03978
18 0.01014 -0.11865 -0.25485 0.00807 0.00049 0.01091
19 0.00229 -0.00334 -0.00327 -0.08391 -0.05724 -0.21606
20 0.00250 -0.01646 -0.03374 -0.05560 -0.03867 -0.14701
21 -0.01634 0.04254 0.07331 0.25781 0.17231 0.68781
22 -0.00056 0.00418 -0.00286 -0.10289 0.09940 -0.01615
23 0.00355 -0.04829 0.01933 -0.19201 0.18153 -0.03934
24 0.00007 0.00222 -0.00041 -0.15319 0.14552 -0.03170
25 -0.01491 0.04377 -0.01063 0.57375 -0.67827 -0.09650
26 0.00080 -0.02742 0.01248 -0.02672 0.03231 0.00728
27 -0.00348 0.01475 -0.00337 0.02164 -0.02964 0.00069
28 0.01066 -0.19868 0.10235 -0.00062 0.00331 0.00334
29 -0.03686 0.73091 -0.35498 -0.01586 0.00756 0.00074
30 0.01172 -0.41374 0.19935 0.02223 -0.01608 0.00326
31 0.01367 -0.00485 0.00249 -0.13936 -0.13114 0.04703
32 -0.03140 -0.00847 -0.00142 -0.08936 -0.08348 0.02480
33 0.01419 0.01239 -0.00321 0.35460 0.34071 -0.09925
34 -0.24885 -0.00978 -0.00056 -0.00403 0.00340 0.00189
35 0.91057 0.05245 0.01945 -0.00632 -0.02236 0.02504
36 -0.16329 -0.00277 -0.00329 -0.00272 0.00199 -0.00742
37 0.05992 0.00644 0.00992 0.51591 0.47577 -0.39644
38 -0.02843 -0.00562 -0.00153 -0.02043 -0.02029 0.01627
39 0.01063 -0.00134 -0.00172 -0.01108 -0.01414 0.00390
37 38 39
Frequency 2975.78 2986.05 2996.89
1 -0.00437 0.00165 0.00696
2 -0.01085 0.01574 0.03634
3 -0.00082 0.04095 0.06522
4 0.00331 0.00209 -0.00171
5 0.00072 0.00188 0.00015
6 -0.00183 0.00174 0.00204
7 0.00192 0.04726 -0.02284
8 0.00498 0.04550 -0.02483
9 0.00313 0.03646 -0.01898
10 0.06345 -0.00249 0.00516
11 0.01151 -0.00011 0.00122
12 -0.05847 0.00036 -0.00577
13 0.04185 -0.10829 -0.21734
14 0.10202 -0.26120 -0.54604
15 0.08472 -0.19865 -0.43102
16 -0.00812 -0.00259 0.00231
17 0.00752 0.01780 0.01912
18 -0.00692 0.01362 0.02301
19 0.02174 0.09586 0.12730
20 0.01413 0.07156 0.09982
21 -0.08739 -0.27633 -0.36718
22 -0.02141 -0.25846 0.14886
23 -0.04409 -0.57459 0.31918
24 -0.03449 -0.44516 0.24380
25 0.00015 -0.30586 0.14138
26 0.00270 0.03011 -0.01459
27 0.00363 -0.00688 0.00452
28 0.00526 0.02057 -0.01023
29 -0.00877 0.01500 -0.00364
30 0.00738 0.01717 -0.00957
31 -0.24728 0.00483 -0.03013
32 -0.18791 0.00427 -0.02165
33 0.71335 -0.02066 0.07620
34 0.02183 0.00171 0.00111
35 0.03036 -0.00614 0.00106
36 -0.01760 0.00173 0.00011
37 -0.51002 0.01806 -0.04949
38 0.03112 -0.00183 0.00362
39 -0.00532 -0.00295 0.00124
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -397.307 || -0.044 0.038 0.007
2 -375.382 || 0.127 -0.120 0.117
3 -359.967 || 0.036 -0.043 0.042
4 -262.419 || 0.043 0.016 -0.096
5 -172.970 || -0.087 -0.009 -0.131
6 117.357 || -0.024 0.007 0.071
7 372.791 || -0.068 -0.010 0.140
8 450.393 || 0.058 -0.152 -0.224
9 458.328 || -0.349 -0.377 -0.180
10 601.131 || -0.049 -0.145 -0.007
11 605.499 || -0.023 -0.303 -0.031
12 669.547 || -0.007 0.054 -0.071
13 767.086 || -0.367 0.300 -0.301
14 998.802 || 0.057 -0.158 0.027
15 1000.755 || 0.033 -0.146 -0.036
16 1021.234 || 0.198 0.077 -0.063
17 1035.128 || 0.206 0.146 -0.175
18 1053.694 || 0.127 0.349 0.302
19 1090.041 || 0.223 0.410 0.130
20 1249.894 || 0.101 0.067 -0.051
21 1264.624 || -0.006 -0.035 -0.056
22 1331.863 || 0.117 -0.026 0.016
23 1338.098 || -0.124 -0.022 0.084
24 1359.060 || 0.060 0.122 0.084
25 1426.884 || -0.291 -0.224 0.129
26 1433.694 || -0.023 0.153 0.177
27 1446.358 || 0.044 -0.225 0.018
28 1457.676 || 0.169 -0.437 0.158
29 1468.824 || -0.051 -0.086 -0.255
30 1473.360 || 0.202 -0.008 0.006
31 2731.703 || 0.017 -1.388 -0.224
32 2745.252 || 0.562 -1.180 1.067
33 2748.363 || 0.985 -0.281 -0.205
34 2919.107 || -1.014 0.302 -0.436
35 2935.718 || 0.326 -0.089 -0.830
36 2941.091 || 0.899 0.443 -0.283
37 2975.780 || 0.591 -0.018 -0.598
38 2986.051 || 0.431 0.511 0.764
39 2996.887 || -0.077 0.113 0.358
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -397.307 || 0.000148 0.003 0.144 0.100
2 -375.382 || 0.001915 0.044 1.867 1.296
3 -359.967 || 0.000210 0.005 0.204 0.142
4 -262.419 || 0.000495 0.011 0.483 0.335
5 -172.970 || 0.001076 0.025 1.049 0.729
6 117.357 || 0.000248 0.006 0.241 0.168
7 372.791 || 0.001058 0.024 1.032 0.716
8 450.393 || 0.003324 0.077 3.240 2.249
9 458.328 || 0.012844 0.296 12.521 8.693
10 601.131 || 0.001021 0.024 0.995 0.691
11 605.499 || 0.004050 0.093 3.948 2.741
12 669.547 || 0.000347 0.008 0.338 0.235
13 767.086 || 0.013660 0.315 13.316 9.245
14 998.802 || 0.001263 0.029 1.231 0.855
15 1000.755 || 0.001022 0.024 0.996 0.692
16 1021.234 || 0.002128 0.049 2.075 1.440
17 1035.128 || 0.004080 0.094 3.978 2.762
18 1053.694 || 0.009928 0.229 9.678 6.719
19 1090.041 || 0.010199 0.235 9.942 6.902
20 1249.894 || 0.000753 0.017 0.734 0.509
21 1264.624 || 0.000188 0.004 0.183 0.127
22 1331.863 || 0.000636 0.015 0.620 0.431
23 1338.098 || 0.000998 0.023 0.973 0.676
24 1359.060 || 0.001101 0.025 1.073 0.745
25 1426.884 || 0.006552 0.151 6.387 4.434
26 1433.694 || 0.002393 0.055 2.333 1.620
27 1446.358 || 0.002300 0.053 2.242 1.557
28 1457.676 || 0.010608 0.245 10.342 7.180
29 1468.824 || 0.003256 0.075 3.174 2.204
30 1473.360 || 0.001773 0.041 1.728 1.200
31 2731.703 || 0.085756 1.978 83.599 58.039
32 2745.252 || 0.123329 2.845 120.227 83.468
33 2748.363 || 0.047262 1.090 46.074 31.987
34 2919.107 || 0.056778 1.310 55.350 38.427
35 2935.718 || 0.034785 0.803 33.910 23.542
36 2941.091 || 0.047019 1.085 45.836 31.822
37 2975.780 || 0.030664 0.707 29.893 20.753
38 2986.051 || 0.044702 1.031 43.578 30.254
39 2996.887 || 0.006381 0.147 6.221 4.319
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.0844D-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 3.62936D+01
2 2.62915D+00 3.82389D+01
3 -8.83863D-01 2.02888D+00 4.37991D+01
4 -1.66238D+01 -1.99750D+00 6.02643D-01 3.89619D+01
5 -2.85702D+00 -4.36137D+00 -6.72438D-01 8.08036D+00 1.97583D+01
6 1.07358D+00 -6.62126D-01 -5.99552D+00 -2.89494D+00 7.67519D+00 3.91965D+01
7 -1.75874D+00 -2.47794D-01 2.82514D+00 -8.07332D+00 -7.73234D-01 4.41132D+00 4.30059D+01
8 -3.53487D-02 1.32836D-01 4.45967D-01 -1.14528D+00 -4.17798D+00 -1.45508D-01 1.57020D+00 3.76280D+01
9 9.52556D-01 3.34354D-01 -8.86847D-02 4.74050D+00 -9.64335D-01 -1.53258D+01 1.05843D+00 3.67942D+00 3.74892D+01
10 -1.73351D+00 -1.97072D+00 -2.04965D+00 -8.14217D+00 -3.40983D+00 -2.93666D+00 6.60348D-01 6.60746D-01 4.50329D-01 4.31198D+01
11 -5.04484D-01 -2.55627D-01 -2.95159D-01 -3.81998D+00 -7.83449D+00 -5.75051D+00 2.06183D-01 1.84472D-01 -2.01965D-01 4.14494D-01
12 -7.29174D-01 -1.55874D-01 2.54050D-01 -2.96102D+00 -5.10487D+00 -1.16168D+01 -8.16034D-01 -1.87159D+00 -2.64535D+00 -1.81930D+00
13 -1.72836D+01 -1.55427D+01 -1.20977D+01 -2.65814D+00 -5.12702D+00 -5.63629D+00 4.92502D-01 4.73551D-02 -4.07068D-01 -3.75537D-01
14 -1.42144D+01 -5.09100D+01 -3.15683D+01 9.85548D-02 -9.50470D-01 -7.60203D-01 -3.12149D-01 -3.78306D-01 -3.04560D-01 2.39004D-01
15 -1.05524D+01 -3.13196D+01 -3.80119D+01 -3.91427D-01 6.75328D-01 -5.24660D-01 -4.97283D-01 -2.00648D-01 -3.19316D-01 6.09821D-01
16 -2.42628D+01 2.48183D+01 -8.64220D+00 -6.60849D+00 6.49752D+00 -2.26824D+00 -2.50410D-02 2.92405D-01 -2.49171D-01 -1.83809D-02
17 2.04987D+01 -4.96930D+01 1.35792D+01 2.85189D+00 1.64870D+00 -2.32126D-01 2.32065D-01 2.27883D-01 4.30595D-01 1.47250D-01
18 -7.44479D+00 1.38285D+01 -1.69779D+01 -6.24564D-01 -3.39467D-01 -1.64401D-01 -1.51289D-01 -8.82397D-02 -7.12259D-02 -6.61754D-03
19 -1.71701D+01 -4.51437D+00 1.90264D+01 -2.82151D+00 -5.84117D-01 7.50949D+00 -3.94889D-01 -2.16940D-01 -7.16619D-01 5.35982D-01
20 -4.50100D+00 -1.53326D+01 1.34959D+01 5.74154D-01 -9.15122D-01 7.88848D-01 -1.90726D-01 -3.96824D-01 6.99816D-03 2.69756D-01
21 1.70137D+01 1.30575D+01 -7.30410D+01 1.03614D+00 -5.31204D-02 -6.27303D-01 -4.11279D-01 9.07629D-02 4.90029D-01 5.35525D-01
22 2.44797D-01 4.73954D-02 -5.04397D-01 1.42851D-01 2.40386D+00 1.56201D+00 -2.11861D+01 -1.79444D+01 -1.27614D+01 -7.06776D-02
23 -2.85748D-02 -3.43227D-01 -5.18782D-01 -1.37680D-01 -5.16010D-02 5.59772D-01 -1.82691D+01 -5.06968D+01 -2.92691D+01 2.46053D-01
24 -3.65663D-01 -2.19068D-01 -2.77286D-01 -3.49341D+00 -5.45723D+00 -5.90061D+00 -1.41657D+01 -3.04666D+01 -3.38742D+01 9.52414D-01
25 7.59568D-01 2.99361D-01 3.48177D-01 -4.58879D+00 -6.12683D-01 1.08906D+00 -8.02502D+01 3.68494D+00 -4.45878D+00 -1.22085D-01
26 2.89665D-01 -2.06858D-01 -4.69521D-02 -1.01700D+00 -1.30296D+00 1.80287D-01 3.84364D+00 -1.21375D+01 -4.82898D-01 1.70258D-01
27 -1.36599D-01 -1.91716D-01 -9.38958D-01 7.25998D+00 1.34601D-01 -8.82541D-01 -2.78184D+00 -4.21527D-01 -1.21817D+01 -1.87992D-02
28 3.17886D-01 -9.46366D-02 -9.97463D-03 3.07217D-01 -2.68472D+00 1.23933D+00 -1.51910D+01 1.12241D+01 -5.40256D+00 1.27331D-01
29 2.61276D-01 1.42192D-01 4.85491D-01 -1.40358D+00 -4.68965D-01 3.93394D+00 1.25994D+01 -5.27451D+01 1.98615D+01 -2.69540D-01
30 -3.00542D-01 1.68312D-01 -3.19227D-01 -9.09532D-01 6.45046D+00 -5.93666D+00 -7.25965D+00 2.36741D+01 -2.27531D+01 8.30263D-02
31 3.39334D-01 3.67068D-01 3.52193D-01 -3.06114D-01 7.12907D-01 -2.66289D+00 -1.70955D-01 -3.42724D-01 -5.43377D-01 -2.03690D+01
32 1.12260D-01 1.40153D-01 2.37238D-01 1.57333D+00 1.19643D-01 -5.07176D+00 -4.46322D-01 -3.61325D-01 -1.33146D-01 -5.20748D+00
33 3.12746D-01 -1.22646D-01 -6.54327D-01 2.53608D+00 4.27786D-01 -6.48375D+00 -8.41064D-01 -2.09304D-01 6.33578D-01 2.13753D+01
34 4.06702D-01 1.61395D-03 2.23091D-01 1.67286D-01 -2.94847D+00 7.44883D-01 1.47296D-01 -8.45321D-02 -1.35791D-01 -1.59231D+01
35 -4.71377D-02 -8.38251D-02 -3.31063D-01 -9.84559D-01 -8.83883D+00 -3.30272D+00 -1.11943D-01 -1.35672D-01 -2.27385D-01 1.56302D+01
36 3.44396D-02 -1.94129D-01 -6.32929D-02 1.27809D+00 -5.17696D+00 -2.54470D-01 2.45279D-01 -4.81655D-02 4.03973D-01 -2.47090D+00
37 8.25527D-01 9.36236D-02 -4.01047D-01 -4.76113D+00 -1.24687D+00 -3.81024D-01 -1.70707D-01 -2.84453D-01 -1.75974D-01 -8.07764D+01
38 2.78286D-01 -1.87823D-01 -5.33778D-01 -5.41152D+00 -9.18825D-01 4.94455D-02 4.87148D-02 1.05153D-01 2.92384D-01 3.63052D+00
39 1.36283D-02 -3.39163D-01 -7.32711D-01 -4.92179D+00 1.17259D-01 -8.20552D-01 5.60960D-02 3.94683D-01 6.28562D-01 8.69930D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.36075D+01
12 -1.26551D+00 4.13762D+01
13 3.41988D-01 8.47514D-01 7.28801D+01
14 -1.66925D-01 4.87300D-01 5.74439D+01 1.94994D+02
15 4.69487D-01 4.74186D-01 4.66620D+01 1.20073D+02 1.40380D+02
16 4.24491D-01 6.63357D-02 1.38829D-01 -6.81965D+00 1.96345D+00 1.06298D+02
17 -1.47564D-01 -2.63173D-01 9.44623D+00 -2.11371D+01 5.67284D+00 -9.26772D+01 1.90357D+02
18 2.18907D-01 2.56576D-01 8.32660D+00 -1.47448D+01 2.64269D+00 3.33554D+01 -5.23019D+01 6.39235D+01
19 2.76301D-01 3.71722D-01 -3.50241D+00 6.26826D-01 -8.47608D+00 -1.26759D+00 2.07854D+00 -1.28226D+01 7.29446D+01
20 -1.93812D-01 3.48668D-01 6.12365D+00 3.56405D+00 -1.94034D+01 -7.16342D+00 -5.77551D+00 2.07174D+01 1.64740D+01 5.78836D+01
21 5.74718D-02 -3.14341D-02 4.67859D+00 3.80000D+00 -1.54317D+01 1.66832D+00 1.25832D+00 -9.25514D+00 -7.14213D+01 -5.22312D+01
22 1.61671D-01 8.27209D-01 -1.61027D+00 -7.32227D-01 -1.41138D+00 2.50188D-01 2.90354D-01 -1.71912D-01 -5.47368D-02 3.05732D-01
23 -1.77273D-01 6.07034D-01 7.66541D-01 -4.83243D-01 -1.02014D+00 -2.51668D-01 1.55503D-02 -1.04473D+00 3.66936D-01 6.57841D-01
24 5.36196D-01 1.36482D-01 9.58957D-01 7.94344D-01 -9.71287D-01 5.50471D-01 7.81171D-01 2.76361D-01 1.49425D-01 -3.82660D-02
25 -8.04963D-02 3.86623D-01 5.94395D-02 -1.64921D-01 1.96369D-01 8.08919D-01 -8.35079D-01 1.21400D-01 4.06330D-01 2.10994D-02
26 -2.37742D-01 2.91702D-01 -8.76922D-01 3.38279D-01 5.35618D-01 -3.19967D-01 8.67873D-01 -8.85240D-01 -8.81315D-01 1.71965D+00
27 9.16963D-02 8.06708D-01 -4.31324D-01 4.62859D-01 4.08248D-01 9.97041D-02 2.30141D-01 1.11714D+00 2.20931D+00 -1.93881D-01
28 2.65413D-03 2.07996D-01 -2.89420D-01 -6.50754D-01 -4.97522D-01 -7.65583D-01 -4.01485D-01 1.66874D-01 4.23718D-01 -1.43279D+00
29 -1.50346D-01 2.55077D-01 -3.87396D-01 1.07374D-01 2.57733D-01 -1.40623D+00 2.34400D-01 -5.26541D-01 -4.09793D-01 1.10731D+00
30 3.73906D-01 2.42516D-01 5.65615D-01 -6.17618D-01 3.67082D-01 1.14832D+00 -6.27032D-01 -4.97127D-01 5.30288D-01 -2.48090D-01
31 -6.01033D+00 2.00653D+01 -7.04904D-02 -1.86225D-01 -6.66020D-01 5.50937D-01 5.57626D-01 -8.56262D-01 -1.29103D+00 2.93324D-01
32 -1.52319D+01 1.49536D+01 3.29705D-02 8.18200D-01 -1.23983D+00 -1.45225D-01 -4.48666D-01 1.68557D+00 7.18406D-02 -2.00073D+00
33 1.58404D+01 -7.00430D+01 -1.42931D-01 3.98288D-01 1.41776D+00 -2.45642D-01 -9.54324D-01 3.12774D-01 -1.21863D+00 -7.27593D-01
34 1.33186D+01 -3.06737D+00 5.34295D-01 -7.12681D-01 1.51074D-02 -4.35759D-01 -1.44628D-02 3.96076D-01 3.85350D-01 -1.21476D+00
35 -6.08850D+01 1.20442D+01 -5.19752D-01 1.58168D+00 5.34776D-02 -1.74960D+00 8.34724D-01 1.27267D-01 -5.46761D-01 4.08069D-01
36 8.63510D+00 -1.37180D+01 2.15772D-01 -1.94533D-01 1.91519D+00 -2.61572D-01 -2.95074D-02 -1.32753D+00 -2.41890D-01 1.79977D+00
37 4.34555D+00 2.12177D+00 2.67652D-01 1.56586D-01 -4.11115D-01 1.09772D+00 -3.27572D-01 -1.26438D-01 4.52595D-01 -1.29473D-01
38 -1.14970D+01 2.53421D-01 -2.04913D+00 1.04910D+00 -1.15215D-01 -2.11543D-04 5.57654D-01 -2.34289D-02 -3.92143D-01 5.38611D-01
39 -2.98062D-01 -1.25612D+01 -1.15957D+00 9.51169D-01 1.71310D+00 2.85466D-04 -6.63260D-01 1.31952D+00 9.16200D-01 -1.93405D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.73135D+02
22 1.45521D-02 7.78302D+01
23 4.95031D-01 6.87635D+01 1.94648D+02
24 9.62174D-01 5.13635D+01 1.13285D+02 1.35813D+02
25 -2.23950D-02 -9.16962D+00 -3.97324D-02 1.25533D-01 3.03559D+02
26 4.79660D-01 -2.07078D+01 5.73659D-01 8.05799D-01 -1.47297D+01 4.73053D+01
27 1.74725D+00 -1.44380D+01 2.32660D+00 -4.11733D+00 9.48926D+00 -1.30739D+00 5.13263D+01
28 8.76443D-02 -1.40309D+00 -9.55449D+00 4.61219D+00 -6.71701D+00 2.42912D+01 -1.21161D+01 5.79591D+01
29 -2.80299D-01 5.32853D+00 -2.21295D+01 8.04757D+00 2.70002D+00 -2.52047D+00 -6.57654D-02 -4.37640D+01 2.05460D+02
30 1.19122D+00 3.86030D+00 -1.42058D+01 4.08056D+00 1.22208D-01 1.69758D+00 -4.03631D+00 2.29103D+01 -9.07575D+01 9.78249D+01
31 1.49939D+00 2.57965D+00 1.45230D+00 6.32435D-02 1.37606D+00 -1.69218D-01 1.70627D+00 1.76528D+00 -2.03212D-02 5.51439D-01
32 5.44810D-01 9.36249D-01 1.68414D+00 -1.05456D+00 4.92356D-01 1.15523D+00 2.09386D-01 1.16111D-01 9.02201D-01 2.97706D-01
33 -6.50784D-01 -6.59557D-01 7.86495D-02 4.64213D-01 -1.39823D+00 -5.52986D-01 2.57605D-01 -5.73900D-01 -1.27496D+00 1.02062D+00
34 9.16515D-01 2.04099D+00 2.71592D-01 5.69074D-01 3.10679D-01 2.22024D+00 -1.87491D-01 -1.50006D+00 -1.95738D-01 -4.10457D-01
35 7.35635D-01 -5.50520D-03 1.34263D+00 1.70774D-01 7.72012D-01 6.11419D-01 -3.52282D-01 5.02650D-01 8.40152D-01 -1.70881D+00
36 3.25929D-01 1.70263D-01 -9.59659D-01 1.01971D+00 1.79176D-02 -8.27381D-01 4.50679D-01 3.26490D-01 -3.18326D-02 -7.27209D-01
37 -1.33514D-01 1.54817D+00 9.89678D-01 5.18056D-01 -8.54429D-02 -1.67211D-01 -1.24778D+00 3.49064D-01 -4.49203D-01 -3.38618D-01
38 -1.86698D-01 -1.27558D+00 6.00603D-01 7.39414D-02 4.27516D-01 -2.13865D+00 2.55390D-02 1.74475D+00 -3.51468D-01 3.49832D-01
39 5.95047D-01 -1.19667D+00 -1.94154D-01 2.06605D-01 4.40086D-01 2.53997D-01 -1.61735D+00 -1.23346D+00 -3.30273D-02 3.85676D-02
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 7.48642D+01
32 2.12708D+01 6.37790D+01
33 -7.84364D+01 -5.56295D+01 2.66690D+02
34 -8.56090D-01 -9.29689D+00 2.19395D+00 6.05158D+01
35 1.97395D+00 -8.60177D+00 5.37844D+00 -5.21364D+01 2.46497D+02
36 -7.56318D+00 2.34176D+01 -4.99680D+00 9.89328D+00 -3.33478D+01 5.44350D+01
37 -8.15737D+00 2.14652D-01 -2.04960D-01 -8.53954D+00 1.72170D+00 5.93676D-01 3.05966D+02
38 -6.97677D+00 -4.37750D+00 -1.70590D+00 2.55819D+01 -2.16551D+00 -9.23347D-01 -1.20431D+01 4.94150D+01
39 2.43121D+01 -2.68883D+00 -3.78875D-01 -5.67326D+00 7.06665D-01 -4.05684D+00 -2.66489D+00 2.29315D+00 4.87149D+01
center of mass
--------------
x = 0.02800682 y = -0.07594275 z = 0.02673836
moments of inertia (a.u.)
------------------
239.478981054087 -53.752490301478 19.277366626404
-53.752490301478 362.206210842434 -50.863232789184
19.277366626404 -50.863232789184 237.611584949665
Rotational Constants
--------------------
A= 0.274640 cm-1 ( 0.395137 K)
B= 0.274229 cm-1 ( 0.394546 K)
C= 0.150284 cm-1 ( 0.216221 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 72.948 kcal/mol ( 0.116250 au)
Thermal correction to Energy = 75.884 kcal/mol ( 0.120929 au)
Thermal correction to Enthalpy = 76.476 kcal/mol ( 0.121873 au)
Total Entropy = 67.863 cal/mol-K
- Translational = 38.029 cal/mol-K (mol. weight = 57.0704)
- Rotational = 24.459 cal/mol-K (symmetry # = 1)
- Vibrational = 5.375 cal/mol-K
Cv (constant volume heat capacity) = 17.812 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 11.853 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 0.02669 0.09961 0.07335 0.06559 -0.00579 -0.01964
2 -0.10054 -0.01146 -0.14704 0.07898 -0.09188 0.02714
3 0.17516 -0.02825 -0.03150 0.05835 -0.04112 0.01372
4 0.01159 0.10060 0.05354 0.07156 -0.00128 -0.00685
5 -0.02577 0.00843 -0.02561 0.00776 -0.11518 -0.05464
6 0.09569 0.04716 -0.06980 -0.02845 -0.02014 0.02886
7 -0.06265 0.16996 0.02054 -0.01035 0.00582 0.02887
8 -0.00795 0.01489 -0.02079 0.00585 -0.03620 -0.21543
9 0.06365 0.07795 -0.08415 -0.06459 -0.01408 0.03862
10 0.01933 0.03564 -0.00072 0.17964 0.01146 0.01377
11 0.01459 0.01780 0.05908 -0.04265 -0.19485 0.01336
12 0.05574 0.07674 -0.11262 -0.04707 0.04243 -0.04288
13 0.03424 0.14423 0.12834 -0.01517 -0.01859 -0.04506
14 -0.12385 -0.01679 -0.19703 0.10876 -0.04209 -0.01844
15 0.20046 -0.04439 0.00293 0.06238 -0.09687 0.08374
16 -0.03576 0.10359 -0.00872 0.09043 0.01288 0.03332
17 -0.13387 -0.01987 -0.20742 0.11462 -0.05962 0.02703
18 0.19776 -0.05978 -0.04908 0.11326 0.01575 -0.08645
19 0.09206 0.05025 0.11409 0.11753 -0.01478 -0.05602
20 -0.10793 -0.01472 -0.14086 0.07466 -0.15328 0.14169
21 0.19485 -0.04510 -0.01681 0.07434 -0.05779 0.02746
22 -0.05488 0.21403 0.07529 -0.09029 -0.00692 0.00349
23 -0.03268 0.00917 -0.07295 0.03690 0.01355 -0.25865
24 0.09045 0.06029 -0.04928 -0.05863 -0.06961 0.10743
25 -0.05834 0.16940 0.02592 -0.01157 0.00460 0.02534
26 0.04850 0.02980 0.07239 -0.04886 -0.05904 -0.26839
27 0.00656 0.13436 -0.10534 -0.13365 -0.01296 0.07078
28 -0.13999 0.18532 -0.07068 0.00243 0.02651 0.09007
29 -0.02525 0.01102 -0.05904 0.02867 0.00480 -0.25602
30 0.06706 0.06467 -0.11092 -0.03072 0.04772 -0.05766
31 0.08496 -0.01325 0.04087 0.23063 0.00228 -0.02305
32 0.00661 0.01438 0.06417 -0.04632 -0.25564 0.12786
33 0.07609 0.05936 -0.09733 -0.03066 0.02495 -0.02829
34 -0.04411 0.02910 -0.09467 0.22313 0.03291 0.07204
35 -0.00021 0.01408 0.03195 -0.02662 -0.17943 0.01148
36 0.05915 0.06207 -0.14326 -0.00907 0.11278 -0.15222
37 0.02134 0.03628 0.00269 0.17751 0.01068 0.01174
38 0.07080 0.03267 0.15136 -0.09681 -0.21586 -0.04227
39 -0.00153 0.13315 -0.13437 -0.11582 0.04464 -0.01228
7 8 9 10 11 12
P.Frequency 375.57 419.81 459.56 487.56 530.68 638.70
1 0.00252 0.05120 -0.02302 -0.09227 0.01771 -0.00689
2 -0.05007 0.06810 -0.03752 -0.00838 -0.03212 0.01317
3 -0.12395 -0.01215 0.04257 -0.00393 0.01382 -0.01678
4 -0.00180 0.04477 -0.06167 -0.05886 -0.00110 -0.00299
5 0.06247 0.00036 0.18329 -0.00330 0.02496 0.01239
6 0.06448 -0.00044 -0.07752 0.00784 -0.00998 -0.00549
7 -0.09883 -0.02758 0.04856 0.06345 0.00865 0.02007
8 -0.02496 -0.06905 -0.03996 0.01428 -0.04357 -0.02431
9 0.03703 -0.05364 -0.04199 0.08508 -0.00179 0.00266
10 0.09915 -0.04763 0.01455 0.06629 -0.02688 -0.01074
11 0.04019 0.00127 -0.03428 -0.00401 0.05713 0.00223
12 0.05259 0.06677 0.04809 -0.08610 -0.00935 0.01836
13 0.16176 0.02814 0.03381 -0.09232 -0.03525 0.01147
14 -0.05234 0.21824 -0.10892 0.12178 0.24376 -0.12948
15 -0.21453 -0.18966 0.09837 -0.15893 -0.29826 0.15120
16 -0.03655 0.08238 -0.20532 -0.13729 0.00542 -0.03053
17 -0.10015 0.16438 -0.14906 0.03610 0.11010 -0.06428
18 -0.19605 0.19739 0.05194 0.21670 0.40921 -0.17487
19 -0.13841 0.09199 0.06764 -0.06651 0.07298 0.00317
20 -0.12097 -0.15702 -0.04206 -0.25093 -0.40717 0.19058
21 -0.19234 -0.04696 0.07351 -0.05282 -0.05252 0.02874
22 -0.19207 0.12052 0.09907 0.26143 -0.26241 -0.19178
23 -0.06099 -0.23773 -0.13639 -0.06812 0.16954 0.12894
24 0.12481 0.06893 0.04946 0.07035 -0.10582 -0.06600
25 -0.09884 -0.00961 0.04778 0.07412 -0.00978 0.00617
26 -0.04340 0.21519 -0.04178 0.23913 -0.37690 -0.26080
27 -0.04106 -0.13503 0.03570 0.18888 -0.03247 -0.05060
28 -0.14203 -0.29894 0.11010 -0.07286 0.30531 0.20678
29 -0.05189 -0.21388 -0.13474 -0.04616 0.11913 0.08306
30 0.00214 -0.18281 -0.23887 0.03404 0.13453 0.09136
31 0.16761 0.05356 -0.03077 0.28304 -0.05277 0.38266
32 0.05703 -0.16866 -0.13029 -0.07615 0.00679 -0.26808
33 0.07400 0.06278 0.00769 -0.02488 -0.03048 0.09125
34 0.16863 -0.27149 0.12358 -0.06421 0.02528 -0.38157
35 0.06277 -0.03527 0.02370 -0.02260 0.07219 -0.05534
36 0.08455 0.20875 0.19148 0.00304 0.03561 0.27131
37 0.09747 -0.04377 0.01107 0.06935 -0.02948 0.00011
38 -0.01917 0.20674 -0.13225 0.08373 -0.01376 0.33396
39 -0.00058 0.01014 0.07422 -0.31083 0.02721 -0.32746
13 14 15 16 17 18
P.Frequency 765.87 950.40 984.74 991.88 1024.05 1042.51
1 -0.13519 -0.00385 -0.01191 -0.05700 0.04459 0.01053
2 -0.03049 0.02233 -0.02508 0.07538 0.04676 0.03554
3 0.01357 0.03623 -0.05643 -0.01329 -0.03837 0.07322
4 0.02897 0.00391 0.01570 0.06953 -0.07737 -0.00997
5 -0.06865 -0.00945 -0.00632 0.01627 -0.01360 0.00862
6 0.02486 -0.01974 -0.04052 -0.00151 -0.01100 0.08000
7 0.05961 -0.05649 0.03732 0.03800 -0.02215 0.06147
8 -0.00076 -0.06475 -0.04868 -0.01445 -0.06198 -0.01688
9 -0.12236 -0.00500 0.05371 0.03448 -0.02580 -0.04735
10 0.05788 0.05840 -0.02342 0.02136 -0.01012 -0.07837
11 0.07409 0.04478 0.06827 -0.04922 -0.00710 -0.00083
12 0.09458 -0.04244 -0.00171 -0.02101 0.07272 -0.03667
13 -0.19991 0.19082 -0.32449 0.18730 0.17688 0.37918
14 -0.00644 -0.01816 -0.06045 -0.10995 -0.08332 0.02893
15 0.00989 -0.02912 0.15732 0.07684 0.06338 -0.11779
16 -0.08877 -0.03191 0.00738 -0.48129 -0.18700 -0.02490
17 -0.00738 -0.06067 0.03893 -0.19864 -0.06483 -0.08259
18 0.01229 -0.13718 0.09943 0.05731 0.08477 -0.18874
19 -0.20447 -0.15880 0.23797 0.10247 0.33250 -0.31094
20 -0.02715 -0.03086 0.14884 -0.18456 -0.06105 -0.10702
21 -0.00587 -0.03206 0.07140 -0.01289 0.03296 -0.07001
22 0.08309 0.21574 -0.09961 -0.22140 0.20083 -0.03156
23 0.03011 0.08340 0.08833 0.05938 0.10782 0.07035
24 -0.18049 -0.32610 -0.04237 0.09770 -0.36842 -0.10580
25 0.06397 -0.04890 0.05248 0.04544 -0.01743 0.07091
26 0.00996 0.14531 0.17167 -0.01223 0.14633 0.07409
27 -0.17419 0.26899 -0.25446 -0.29013 0.12396 -0.26571
28 0.04034 0.04481 -0.30249 -0.16776 0.01544 -0.11099
29 0.00517 0.11353 0.02035 0.01393 0.09665 0.00310
30 -0.08397 0.24645 0.30004 0.16155 0.21403 0.07374
31 0.06773 -0.21068 0.02260 -0.19657 0.17189 0.12474
32 0.14566 -0.29540 -0.18416 0.03962 0.31281 -0.07907
33 0.11909 -0.21081 -0.05480 -0.07862 0.21692 0.01472
34 0.04263 -0.08115 0.22743 -0.15557 0.09236 0.18800
35 0.04475 0.05587 0.16414 -0.10829 -0.02287 0.08815
36 0.03657 0.27904 0.27419 -0.17563 -0.18821 0.08447
37 0.06127 0.05654 -0.03185 0.03136 -0.01093 -0.08977
38 0.11264 0.09129 -0.24690 0.16765 -0.00380 -0.31084
39 0.13993 0.30924 -0.01550 0.17973 -0.15023 -0.24892
19 20 21 22 23 24
P.Frequency 1093.77 1244.36 1265.61 1320.48 1332.74 1361.33
1 -0.00897 -0.00508 -0.00572 0.13431 0.01203 0.07360
2 0.06493 0.00579 -0.02344 0.01661 -0.00512 0.00974
3 -0.03750 0.01884 -0.06585 -0.00857 -0.02131 -0.00135
4 0.02672 0.16362 0.05138 -0.10044 -0.01368 -0.00070
5 -0.10308 0.03616 0.08259 -0.03187 0.01938 -0.01363
6 0.03033 -0.06789 0.17830 0.01545 0.07057 -0.01200
7 -0.03340 -0.05200 -0.03041 0.04252 0.03824 -0.03171
8 0.05984 -0.02263 -0.02129 0.01279 0.00183 0.00190
9 -0.01642 -0.00560 -0.03862 -0.04455 -0.10315 0.08452
10 -0.02463 -0.06054 -0.00396 0.04806 -0.03307 -0.03080
11 0.06236 -0.00984 -0.02993 0.04291 -0.06378 -0.04240
12 -0.01382 0.03607 -0.04093 0.03237 -0.07826 -0.05232
13 0.12851 -0.23735 -0.20757 -0.29213 -0.05057 -0.21852
14 -0.12144 0.06089 -0.06237 0.08339 -0.03495 0.06917
15 0.12001 0.04136 0.10914 0.08712 0.04939 0.05074
16 -0.32002 -0.19864 -0.05353 -0.29749 -0.02216 -0.21894
17 -0.12090 -0.12092 0.03745 -0.18332 0.02576 -0.13419
18 0.08182 0.00335 0.20185 0.09017 0.11619 0.06634
19 0.25801 -0.30639 0.06470 -0.30265 0.01410 -0.26032
20 -0.12602 -0.04072 0.11415 0.03500 0.05773 0.03178
21 0.01177 -0.08720 0.00595 -0.12530 -0.00343 -0.09487
22 0.07716 0.03978 0.18201 -0.10489 -0.12324 0.14096
23 -0.12762 -0.08821 0.03873 -0.01152 -0.14965 0.15177
24 0.15056 0.05357 -0.22401 0.07703 0.21436 -0.23485
25 -0.04774 -0.05393 -0.01260 0.02156 0.00950 -0.00994
26 -0.16412 0.04834 0.08305 -0.07866 -0.03382 0.02220
27 0.18600 0.32074 -0.07653 0.10041 0.29848 -0.28321
28 0.18707 0.02694 0.19120 -0.17993 -0.14265 0.13569
29 -0.05625 0.10175 0.01626 -0.00811 0.13576 -0.13488
30 -0.28010 0.17954 -0.06511 0.05841 0.27374 -0.26656
31 0.07942 0.11294 -0.14540 -0.13824 0.12811 0.14635
32 -0.19249 -0.00108 -0.13704 -0.10943 0.25456 0.23669
33 -0.04116 0.08287 -0.11402 -0.07371 0.07044 0.08503
34 0.15014 0.12116 -0.14023 -0.21522 0.15148 0.17274
35 0.12710 0.00706 -0.06401 -0.06410 0.07921 0.07020
36 0.23037 -0.14537 -0.11649 -0.09629 0.32533 0.25682
37 -0.03292 -0.05219 -0.01295 0.02713 -0.00653 -0.01171
38 -0.21911 -0.08010 -0.12061 -0.14475 0.23342 0.21583
39 -0.01376 -0.22769 -0.11252 -0.05491 0.22917 0.19604
25 26 27 28 29 30
P.Frequency 1430.71 1441.15 1454.27 1461.62 1468.18 1476.11
1 0.00679 0.00361 0.00754 0.00229 0.01237 0.02485
2 0.04657 0.00971 0.01745 0.00694 -0.00098 0.00798
3 -0.00748 -0.00252 0.01909 -0.03295 -0.01419 0.01056
4 -0.00687 -0.00901 -0.00692 -0.01158 -0.02509 -0.04852
5 0.00647 -0.00149 0.02229 0.01338 -0.02909 -0.00606
6 0.00810 -0.00468 0.00039 -0.02364 -0.03367 0.03159
7 0.01490 -0.01853 -0.02549 -0.00355 -0.02634 -0.00211
8 -0.01887 0.03201 0.00896 0.01710 -0.02435 -0.00692
9 -0.00271 0.00324 -0.00310 0.01094 -0.00574 -0.01984
10 0.00500 0.01841 0.00368 -0.02027 0.01977 -0.02821
11 -0.00992 -0.02089 0.01138 0.01612 0.00855 0.00043
12 0.00241 0.02825 -0.03273 -0.00085 0.01335 0.01555
13 -0.17889 -0.02119 -0.23613 0.20919 0.16932 -0.17560
14 -0.24530 -0.05015 0.07245 -0.31577 -0.12564 0.11087
15 0.42850 0.08613 0.05337 0.28575 0.07008 -0.02760
16 0.26243 0.05453 0.06391 0.14402 -0.00716 -0.02094
17 0.13075 0.03033 -0.06636 0.23752 0.08189 -0.09257
18 -0.15948 -0.02544 -0.32147 0.37498 0.25305 -0.20062
19 -0.04958 -0.02835 0.12866 -0.30124 -0.19991 0.11229
20 -0.57490 -0.12044 -0.28965 -0.03083 0.11394 -0.10288
21 -0.16180 -0.03846 -0.01937 -0.12727 -0.04979 0.00980
22 -0.24538 0.40454 0.28084 0.18879 -0.08155 0.00208
23 0.14265 -0.19086 -0.21785 -0.04734 -0.21842 -0.11576
24 -0.04723 0.03351 0.12239 -0.02804 0.31289 0.13047
25 0.01777 -0.02833 -0.01719 -0.01572 0.01572 0.01036
26 0.20246 -0.38765 -0.10573 -0.24075 0.42543 0.14741
27 0.13668 -0.21544 -0.24720 -0.07503 -0.25731 -0.13920
28 0.04326 -0.11333 0.11496 -0.14803 0.49338 0.19866
29 -0.07457 0.08998 0.16283 0.00908 0.20101 0.10140
30 -0.14640 0.19345 0.21919 0.07294 0.13211 0.07890
31 -0.11453 -0.39780 0.25296 0.28439 -0.11007 0.09799
32 0.06890 0.08863 0.12526 -0.22352 0.11450 -0.44399
33 -0.02502 -0.10435 0.10062 0.04217 -0.00352 -0.06490
34 0.02401 0.17731 -0.32106 0.04406 -0.06011 0.41501
35 0.01823 0.07460 -0.07271 -0.02252 0.00397 0.04838
36 0.07260 0.18403 0.01844 -0.25991 0.12316 -0.34877
37 0.00487 0.01838 -0.01479 -0.01134 0.01013 0.00295
38 0.04303 0.23536 -0.32358 -0.00334 -0.05047 0.40151
39 -0.10160 -0.40264 0.26877 0.26810 -0.10159 0.11111
31 32 33 34 35 36
P.Frequency 2737.57 2748.25 2760.92 2928.21 2938.10 2942.46
1 -0.01040 0.02599 0.02564 0.00380 0.00724 0.02437
2 0.01614 -0.03981 -0.03385 0.01042 0.01339 0.04857
3 -0.00324 0.01271 0.01032 -0.00551 -0.01127 -0.03525
4 -0.00239 0.00370 0.00204 -0.00143 0.00040 -0.00024
5 -0.00473 0.00025 -0.00418 0.00061 0.00015 0.00063
6 -0.00428 -0.00299 0.00274 -0.00076 -0.00046 -0.00046
7 -0.00144 -0.01218 0.00892 -0.04096 0.04657 -0.00489
8 0.01348 0.04293 -0.03866 0.02158 -0.02097 0.00822
9 -0.00674 -0.02294 0.02390 0.00736 -0.00782 0.00396
10 0.01551 -0.00004 0.00405 -0.03273 -0.02849 0.01869
11 -0.06378 -0.00339 -0.02276 0.01427 0.01128 -0.00409
12 0.01436 0.00111 0.00173 -0.03502 -0.02560 0.00674
13 -0.00635 0.00100 -0.00919 -0.02369 -0.03760 -0.13970
14 0.01212 -0.05045 -0.05622 -0.05917 -0.10214 -0.36630
15 -0.00382 -0.02032 -0.03143 -0.04642 -0.08843 -0.31099
16 0.13186 -0.34534 -0.32104 0.03301 0.01613 0.06638
17 -0.21334 0.55038 0.49798 -0.04512 -0.01499 -0.06984
18 0.07887 -0.19810 -0.17853 0.01565 0.00363 0.02359
19 0.00525 -0.00122 -0.01582 -0.03024 -0.06735 -0.21739
20 0.01512 -0.02791 -0.02472 -0.02245 -0.04636 -0.15194
21 -0.03851 0.06030 0.08509 0.09413 0.21338 0.71010
22 -0.00539 0.00209 -0.01287 -0.09434 0.10633 -0.03271
23 0.00740 0.03983 -0.05472 -0.18252 0.20184 -0.07146
24 -0.00527 0.00708 -0.02225 -0.13972 0.15617 -0.05524
25 -0.03217 -0.02950 0.06535 0.56807 -0.66976 0.08347
26 0.00762 0.02137 -0.01546 -0.02974 0.03232 -0.00232
27 -0.00576 -0.01031 0.01068 0.02146 -0.03140 0.00744
28 0.05137 0.15772 -0.14609 0.00795 -0.00062 0.00831
29 -0.17465 -0.57526 0.55003 -0.05217 0.01621 -0.02022
30 0.09388 0.32104 -0.31015 0.04009 -0.02218 0.01804
31 0.00945 0.00660 -0.01084 -0.16305 -0.12140 0.04425
32 -0.02588 -0.00225 -0.01919 -0.11015 -0.07983 0.02647
33 0.02025 -0.00548 0.03740 0.43070 0.31781 -0.09650
34 -0.22942 -0.01116 -0.08002 0.00542 0.00630 0.00414
35 0.85774 0.04318 0.31684 -0.03447 -0.03140 0.00858
36 -0.15051 -0.00739 -0.05157 0.00125 0.00190 -0.00325
37 0.06012 0.01183 0.04641 0.54614 0.46177 -0.26826
38 -0.02312 0.00136 -0.01033 -0.02245 -0.02155 0.01212
39 0.00985 -0.00273 0.00001 -0.01317 -0.01333 0.00457
37 38 39
P.Frequency 2976.10 2996.78 3002.17
1 0.00051 -0.00022 0.00689
2 -0.00275 0.01144 0.03723
3 -0.01126 0.03462 0.06798
4 -0.00109 0.00291 -0.00202
5 0.00025 0.00159 0.00005
6 0.00122 0.00061 0.00227
7 0.02505 0.04487 -0.01413
8 0.02657 0.04177 -0.01502
9 0.02037 0.03272 -0.01137
10 -0.05721 0.02624 -0.02186
11 -0.00857 0.00554 -0.00294
12 0.04664 -0.02479 0.01740
13 0.02868 -0.08675 -0.21991
14 0.06997 -0.21204 -0.55845
15 0.05163 -0.15734 -0.44066
16 0.00497 -0.00631 0.00854
17 -0.00570 0.01230 0.01220
18 -0.00213 0.00954 0.02280
19 -0.03113 0.08186 0.14040
20 -0.02430 0.06046 0.10490
21 0.09686 -0.25482 -0.39298
22 -0.15125 -0.23736 0.09031
23 -0.34486 -0.52581 0.18652
24 -0.26730 -0.40323 0.13903
25 -0.14843 -0.31417 0.10526
26 0.01689 0.02666 -0.01079
27 -0.00135 -0.00575 -0.00262
28 0.01316 0.01870 -0.00590
29 0.00900 -0.00183 0.00818
30 0.00931 0.02178 -0.01336
31 0.19851 -0.10564 0.07611
32 0.15165 -0.07727 0.05688
33 -0.58577 0.28341 -0.22072
34 -0.01573 0.00870 -0.00222
35 -0.03028 -0.01325 -0.01980
36 0.01529 -0.00402 0.00360
37 0.49097 -0.23773 0.17806
38 -0.02689 0.01222 -0.00955
39 0.00523 -0.00348 -0.00335
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.043 -0.028 0.072
2 -0.000 || 0.081 -0.039 0.085
3 -0.000 || 0.015 0.048 -0.078
4 -0.000 || 0.086 -0.039 -0.052
5 0.000 || 0.106 -0.135 0.176
6 0.000 || -0.079 0.031 0.020
7 375.571 || -0.076 -0.040 0.128
8 419.808 || 0.187 0.124 -0.080
9 459.555 || -0.234 -0.473 -0.279
10 487.556 || 0.189 0.053 -0.021
11 530.681 || 0.005 -0.251 -0.007
12 638.702 || -0.004 -0.011 -0.078
13 765.869 || -0.370 0.298 -0.306
14 950.404 || -0.019 -0.018 0.161
15 984.742 || -0.039 -0.157 -0.114
16 991.879 || -0.021 0.138 -0.007
17 1024.049 || 0.280 0.056 -0.097
18 1042.511 || 0.033 -0.052 -0.220
19 1093.772 || 0.284 0.529 0.204
20 1244.361 || -0.126 -0.070 0.066
21 1265.612 || -0.015 -0.049 -0.069
22 1320.482 || 0.155 -0.019 -0.051
23 1332.741 || 0.024 -0.050 0.055
24 1361.328 || 0.072 0.097 0.079
25 1430.712 || -0.281 -0.215 0.122
26 1441.148 || 0.008 -0.204 -0.164
27 1454.266 || 0.109 -0.331 0.044
28 1461.618 || 0.169 -0.349 0.228
29 1468.180 || 0.054 0.138 0.197
30 1476.111 || 0.166 -0.039 -0.074
31 2737.569 || -0.256 -0.973 -0.465
32 2748.253 || 0.759 0.054 -0.557
33 2760.924 || 0.768 -1.507 0.817
34 2928.213 || -1.162 0.299 -0.467
35 2938.096 || 0.350 -0.055 -0.820
36 2942.456 || 0.540 0.562 -0.294
37 2976.104 || -0.374 0.167 0.606
38 2996.778 || 0.727 0.509 0.395
39 3002.173 || -0.309 0.197 0.749
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000340 0.008 0.332 0.230
2 -0.000 || 0.000663 0.015 0.646 0.449
3 -0.000 || 0.000374 0.009 0.365 0.253
4 -0.000 || 0.000508 0.012 0.495 0.344
5 0.000 || 0.002624 0.061 2.558 1.776
6 0.000 || 0.000332 0.008 0.324 0.225
7 375.571 || 0.001035 0.024 1.009 0.700
8 419.808 || 0.002459 0.057 2.397 1.664
9 459.555 || 0.015452 0.356 15.063 10.458
10 487.556 || 0.001681 0.039 1.638 1.137
11 530.681 || 0.002726 0.063 2.658 1.845
12 638.702 || 0.000271 0.006 0.264 0.183
13 765.869 || 0.013868 0.320 13.520 9.386
14 950.404 || 0.001155 0.027 1.126 0.782
15 984.742 || 0.001693 0.039 1.650 1.146
16 991.879 || 0.000849 0.020 0.828 0.575
17 1024.049 || 0.003937 0.091 3.838 2.665
18 1042.511 || 0.002263 0.052 2.206 1.532
19 1093.772 || 0.017441 0.402 17.002 11.804
20 1244.361 || 0.001089 0.025 1.062 0.737
21 1265.612 || 0.000321 0.007 0.313 0.217
22 1320.482 || 0.001172 0.027 1.143 0.793
23 1332.741 || 0.000264 0.006 0.257 0.178
24 1361.328 || 0.000904 0.021 0.882 0.612
25 1430.712 || 0.006073 0.140 5.921 4.110
26 1441.148 || 0.002984 0.069 2.909 2.020
27 1454.266 || 0.005336 0.123 5.202 3.611
28 1461.618 || 0.008759 0.202 8.539 5.928
29 1468.180 || 0.002634 0.061 2.568 1.783
30 1476.111 || 0.001499 0.035 1.461 1.015
31 2737.569 || 0.053258 1.229 51.918 36.045
32 2748.253 || 0.038518 0.889 37.549 26.069
33 2760.924 || 0.152974 3.529 149.126 103.532
34 2928.213 || 0.071843 1.657 70.036 48.623
35 2938.096 || 0.034619 0.799 33.749 23.430
36 2942.456 || 0.030088 0.694 29.331 20.363
37 2976.104 || 0.023191 0.535 22.608 15.696
38 2996.778 || 0.040934 0.944 39.905 27.704
39 3002.173 || 0.030116 0.695 29.358 20.382
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 2677.6s wall: 2851.0s
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 Wed Jan 3 13:07:58 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 4 H : 9
number of electrons: spin up= 13 ( 13 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 13 ( 13 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
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 Wed Jan 3 13:08:18 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2813551453E+02 -0.61426E-08 0.43971E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jan 3 13:08:20 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 13.00000 (real space)
total energy : -0.2813551453E+02 ( -0.21643E+01/ion)
total orbital energy: -0.7496998332E+01 ( -0.57669E+00/electron)
hartree energy : 0.9684217611E+02 ( 0.74494E+01/electron)
exc-corr energy : -0.1036159320E+02 ( -0.79705E+00/electron)
ion-ion energy : 0.7312951783E+02 ( 0.56253E+01/ion)
kinetic (planewave) : 0.2137996503E+02 ( 0.16446E+01/electron)
V_local (planewave) : -0.2073424341E+03 ( -0.15949E+02/electron)
V_nl (planewave) : -0.1783146180E+01 ( -0.13717E+00/electron)
V_Coul (planewave) : 0.1936843522E+03 ( 0.14899E+02/electron)
V_xc. (planewave) : -0.1343573529E+02 ( -0.10335E+01/electron)
Virial Coefficient : -0.1350655313E+01
orbital energies:
0.1650560E-01 ( 0.449eV)
-0.1770996E+00 ( -4.819eV)
-0.1772989E+00 ( -4.825eV)
-0.2061264E+00 ( -5.609eV)
-0.2186566E+00 ( -5.950eV)
-0.2192330E+00 ( -5.966eV)
-0.2680829E+00 ( -7.295eV)
-0.2735671E+00 ( -7.444eV)
-0.2738333E+00 ( -7.451eV)
-0.3516881E+00 ( -9.570eV)
-0.5008404E+00 ( -13.629eV)
-0.5012812E+00 ( -13.641eV)
-0.5972973E+00 ( -16.253eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-C4H9-80546.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.emovecs
orbital 1 current e= 0.137E-01 (error=0.899E-07) iterations 84( 37 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.514E-01 (error=0.580E-05) iterations 121( 102 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.501E-01 (error=0.965E-06) iterations 121( 20 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.501E-01 (error=0.851E-07) iterations 49( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.525E-01 (error=0.712E-05) iterations 121( 113 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.524E-01 (error=0.994E-07) iterations 74( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.621E-01 (error=0.743E-05) iterations 121( 119 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.619E-01 (error=0.998E-07) iterations 106( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.618E-01 (error=0.308E-05) iterations 121( 73 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.617E-01 (error=0.941E-07) iterations 101( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.676E-01 (error=0.177E-05) iterations 121( 87 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.675E-01 (error=0.921E-07) iterations 110( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.728E-01 (error=0.286E-06) iterations 121( 63 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.727E-01 (error=0.273E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.724E-01 (error=0.466E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.721E-01 (error=0.187E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.720E-01 (error=0.987E-07) iterations 53( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.741E-01 (error=0.136E-05) iterations 121( 88 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.730E-01 (error=0.698E-05) iterations 121( 20 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.728E-01 (error=0.890E-07) iterations 64( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.7276786E-01 ( 1.980eV)
0.7203185E-01 ( 1.960eV)
0.6751405E-01 ( 1.837eV)
0.6191605E-01 ( 1.685eV)
0.6172213E-01 ( 1.680eV)
0.5239097E-01 ( 1.426eV)
0.5005144E-01 ( 1.362eV)
0.1374675E-01 ( 0.374eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.emovecs
Total PSPW energy : -0.2813551453E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0403, -0.0121, 0.0383 )
spin down ( 0.0403, -0.0121, 0.0383 )
total ( 0.0403, -0.0121, 0.0383 )
ionic ( 0.0081, -0.0225, 0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.8286, -0.2947, -0.7835 ) au
|mu| = 1.1779 au, 2.9937 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
== Timing ==
cputime in seconds
prologue : 0.205901E+02
main loop : 0.715555E+02
epilogue : 0.106319E+01
total : 0.932088E+02
cputime/step: 0.143111E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.932405E+02 0.186481E+02 100.0 %
i/o time : 0.218116E+01 0.436231E+00 2.3 %
FFTs : 0.291260E+02 0.582520E+01 31.2 %
dot products : 0.638977E+01 0.127795E+01 6.9 %
geodesic : 0.467610E-01 0.935221E-02 0.1 %
fmf_dgemm : 0.434239E-01 0.868478E-02 0.0 %
m_diagonalize : 0.460148E-03 0.920296E-04 0.0 %
exchange correlation : 0.373803E+00 0.747606E-01 0.4 %
local pseudopotentials : 0.192990E+00 0.385980E-01 0.2 %
non-local pseudopotentials : 0.264815E+02 0.529631E+01 28.4 %
structure factors : 0.377199E+01 0.754398E+00 4.0 %
phase factors : 0.867844E-04 0.173569E-04 0.0 %
masking and packing : 0.630236E+01 0.126047E+01 6.8 %
queue fft : 0.441058E+00 0.882117E-01 0.5 %
queue fft (serial) : 0.167956E+00 0.335913E-01 0.2 %
queue fft (message passing): 0.263158E+00 0.526316E-01 0.3 %
non-local psp FFM : 0.631038E+01 0.126208E+01 6.8 %
non-local psp FMF : 0.166699E+02 0.333399E+01 17.9 %
non-local psp FFM A : 0.175468E+01 0.350936E+00 1.9 %
non-local psp FFM B : 0.175849E+01 0.351699E+00 1.9 %
>>> JOB COMPLETED AT Wed Jan 3 13:09:31 2018 <<<
Task times cpu: 92.2s wall: 93.3s
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 Wed Jan 3 13:09:31 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 13 spin down= 13 ( 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 28.132390022277832
>>> JOB COMPLETED AT Wed Jan 3 13:09:59 2018 <<<
Task times cpu: 27.8s wall: 28.1s
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 Wed Jan 3 13:09:59 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C4H9-80546.emovecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 23.699126958847046
>>> JOB COMPLETED AT Wed Jan 3 13:10:23 2018 <<<
Task times cpu: 23.5s wall: 23.7s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 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 302 19
current total bytes 0 0
maximum total bytes 47017144 8160760
maximum total K-bytes 47018 8161
maximum total M-bytes 48 9
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: 4187.5s wall: 4400.3s
# MYMACHINENAME: Eric Bylaska - arrow3.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.