Results from an EMSL Arrows Calculation
 |
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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=72245
bylaska@archive.emsl.pnl.gov:chemdb2/71/13/H6C7N3O7.out-694572-2022-3-14-10:17:53
============================== echo of input deck ==============================
permanent_dir /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel
scratch_dir /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel
title "swnc: e theory=pspw4 xc=pbe0 formula=H6C7N3O7 charge=-1 mult=1"
#machinejob:expert
echo
start pspw4-pbe0-H6C7N3O7-mylabel
memory 1900 mb
charge -1
geometry
C 0.00329646 -1.27777026 -0.08486627
C -0.03235351 -2.03143477 -1.41566042
O 0.05345670 -2.18532388 1.00309787
C -1.22125942 -0.38719464 0.02708825
N -2.48562050 -1.00535928 0.11914371
O -3.50567966 -0.33573233 0.06851665
O -2.52477684 -2.23369152 0.26400937
C -1.20164908 0.96238706 0.02770563
C -0.00634469 1.65257043 -0.00230427
N -0.00337177 3.05858049 -0.01735593
O -1.07744039 3.65068485 -0.00952780
O 1.07390157 3.64347995 -0.04330420
C 1.19602488 0.94806141 0.03231814
C 1.22262801 -0.39309071 0.02206099
N 2.51995917 -1.00342850 0.06810159
O 2.61647329 -2.19304308 -0.17031832
O 3.48535892 -0.30330505 0.33495756
H -0.97504242 -2.53090847 -1.53002821
H 0.75693042 -2.75314752 -1.43638626
H 0.09496213 -1.34288125 -2.23170672
H -0.78161762 -2.62211095 0.98591642
H -2.11831193 1.49910109 0.07147928
H 2.11342227 1.48285464 0.07502744
end
nwpw
cutoff 50.0
mult 1
xc pbe0
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
lattice_vectors
-27.992253 8.179320 2.694195
7.675314 25.992552 0.834358
1.705658 -1.188325 21.329149
end
end
set nwpw:cif_filename tnt-1-oh-
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-pbe0-151527.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = t22.emsl.pnl.gov
program = nwchem
date = Thu Mar 10 10:54:15 2022
compiled = Wed_Feb_09_11:38:16_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-3288-gf7ca63f
ga revision = 5.8.1
use scalapack = T
input = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/H6C7N3O7.rs.nw
prefix = pspw4-pbe0-H6C7N3O7-mylabel.
data base = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.db
status = startup
nproc = 72
time left = 79491s
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 = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel
0 scratch = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel
NWChem Input Module
-------------------
swnc: e theory=pspw4 xc=pbe0 formula=H6C7N3O7 charge=-1 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C1 symmetry detected
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00527506 -1.26368112 -0.09070024
2 C 6.0000 -0.02220847 -2.01409509 -1.42352346
3 O 8.0000 0.05096369 -2.17385578 0.99526948
4 C 6.0000 -1.22114625 -0.37514265 0.01693818
5 N 7.0000 -2.48508297 -0.99534601 0.10073803
6 O 8.0000 -3.50582654 -0.32705907 0.04633965
7 O 8.0000 -2.52323132 -2.22408844 0.24235768
8 C 6.0000 -1.20349254 0.97446011 0.02099468
9 C 6.0000 -0.00904554 1.66642909 -0.00095011
10 N 7.0000 -0.00802735 3.07247495 -0.01251146
11 O 8.0000 -1.08297815 3.66301728 -0.00893455
12 O 8.0000 1.06852115 3.65898113 -0.03128278
13 C 6.0000 1.19414124 0.96356132 0.03832761
14 C 6.0000 1.22273935 -0.37752172 0.02489820
15 N 7.0000 2.52068929 -0.98611077 0.07633182
16 O 8.0000 2.62019107 -2.17499111 -0.16451005
17 O 8.0000 3.48364244 -0.28526726 0.35004923
18 H 1.0000 -0.96355222 -2.51463507 -1.54413869
19 H 1.0000 0.76821809 -2.73462168 -1.44183320
20 H 1.0000 0.10844734 -1.32333913 -2.23717697
21 H 1.0000 -0.78337451 -2.61179596 0.97256634
22 H 1.0000 -2.12115090 1.50974895 0.06121704
23 H 1.0000 2.11052371 1.49956204 0.08723831
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.5838770353
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 1.52980
2 Stretch 1 3 1.41769
3 Stretch 1 4 1.51829
4 Stretch 1 14 1.51025
5 Stretch 2 18 1.07295
6 Stretch 2 19 1.06970
7 Stretch 2 20 1.07529
8 Stretch 3 21 0.94256
9 Stretch 4 5 1.41039
10 Stretch 4 8 1.34972
11 Stretch 5 6 1.22126
12 Stretch 5 7 1.23746
13 Stretch 8 9 1.38058
14 Stretch 8 22 1.06313
15 Stretch 9 10 1.40609
16 Stretch 9 13 1.39400
17 Stretch 10 11 1.22649
18 Stretch 10 12 1.22609
19 Stretch 13 14 1.34146
20 Stretch 13 23 1.06275
21 Stretch 14 15 1.43447
22 Stretch 15 16 1.21710
23 Stretch 15 17 1.22204
24 Bend 1 2 18 110.03163
25 Bend 1 2 19 109.39305
26 Bend 1 2 20 109.99616
27 Bend 1 3 21 104.55556
28 Bend 1 4 5 118.08325
29 Bend 1 4 8 125.08699
30 Bend 1 14 13 124.76281
31 Bend 1 14 15 118.89575
32 Bend 2 1 3 110.67301
33 Bend 2 1 4 109.53146
34 Bend 2 1 14 111.65359
35 Bend 3 1 4 110.33131
36 Bend 3 1 14 106.98356
37 Bend 4 1 14 107.59899
38 Bend 4 5 6 120.38068
39 Bend 4 5 7 118.10342
40 Bend 4 8 9 120.82640
41 Bend 4 8 22 119.49059
42 Bend 5 4 8 116.82332
43 Bend 6 5 7 121.51245
44 Bend 8 9 10 120.12946
45 Bend 8 9 13 119.57653
46 Bend 9 8 22 119.67165
47 Bend 9 10 11 118.73868
48 Bend 9 10 12 118.62664
49 Bend 9 13 14 121.47923
50 Bend 9 13 23 119.42226
51 Bend 10 9 13 120.25175
52 Bend 11 10 12 122.63399
53 Bend 13 14 15 116.30019
54 Bend 14 13 23 119.09696
55 Bend 14 15 16 118.77035
56 Bend 14 15 17 118.53604
57 Bend 16 15 17 122.69084
58 Bend 18 2 19 109.39834
59 Bend 18 2 20 108.73689
60 Bend 19 2 20 109.26649
61 Torsion 1 4 5 6 -172.23731
62 Torsion 1 4 5 7 8.42821
63 Torsion 1 4 8 9 -3.68546
64 Torsion 1 4 8 22 177.54483
65 Torsion 1 14 13 9 2.70176
66 Torsion 1 14 13 23 -177.75302
67 Torsion 1 14 15 16 10.33614
68 Torsion 1 14 15 17 -170.25313
69 Torsion 2 1 3 21 -67.02156
70 Torsion 2 1 4 5 66.05858
71 Torsion 2 1 4 8 -112.98655
72 Torsion 2 1 14 13 112.18711
73 Torsion 2 1 14 15 -65.38547
74 Torsion 3 1 2 18 69.62440
75 Torsion 3 1 2 19 -50.58286
76 Torsion 3 1 2 20 -170.60589
77 Torsion 3 1 4 5 -56.00892
78 Torsion 3 1 4 8 124.94595
79 Torsion 3 1 14 13 -126.58702
80 Torsion 3 1 14 15 55.84041
81 Torsion 4 1 2 18 -52.23835
82 Torsion 4 1 2 19 -172.44561
83 Torsion 4 1 2 20 67.53136
84 Torsion 4 1 3 21 54.37023
85 Torsion 4 1 14 13 -8.03161
86 Torsion 4 1 14 15 174.39581
87 Torsion 4 8 9 10 179.23974
88 Torsion 4 8 9 13 -3.11824
89 Torsion 5 4 1 14 -172.38956
90 Torsion 5 4 8 9 177.25856
91 Torsion 5 4 8 22 -1.51115
92 Torsion 6 5 4 8 6.88714
93 Torsion 7 5 4 8 -172.44734
94 Torsion 8 4 1 14 8.56530
95 Torsion 8 9 10 11 -0.33071
96 Torsion 8 9 10 12 179.96262
97 Torsion 8 9 13 14 3.62654
98 Torsion 8 9 13 23 -175.91723
99 Torsion 9 13 14 15 -179.66881
100 Torsion 10 9 8 22 -1.99276
101 Torsion 10 9 13 14 -178.73437
102 Torsion 10 9 13 23 1.72186
103 Torsion 11 10 9 13 -177.95668
104 Torsion 12 10 9 13 2.33665
105 Torsion 13 9 8 22 175.64926
106 Torsion 13 14 15 16 -167.43953
107 Torsion 13 14 15 17 11.97120
108 Torsion 14 1 2 18 -171.31673
109 Torsion 14 1 2 19 68.47601
110 Torsion 14 1 2 20 -51.54702
111 Torsion 14 1 3 21 171.13393
112 Torsion 15 14 13 23 -0.12359
XYZ format geometry
-------------------
23
geometry
C 0.00527506 -1.26368112 -0.09070024
C -0.02220847 -2.01409509 -1.42352346
O 0.05096369 -2.17385578 0.99526948
C -1.22114625 -0.37514265 0.01693818
N -2.48508297 -0.99534601 0.10073803
O -3.50582654 -0.32705907 0.04633965
O -2.52323132 -2.22408844 0.24235768
C -1.20349254 0.97446011 0.02099468
C -0.00904554 1.66642909 -0.00095011
N -0.00802735 3.07247495 -0.01251146
O -1.08297815 3.66301728 -0.00893455
O 1.06852115 3.65898113 -0.03128278
C 1.19414124 0.96356132 0.03832761
C 1.22273935 -0.37752172 0.02489820
N 2.52068929 -0.98611077 0.07633182
O 2.62019107 -2.17499111 -0.16451005
O 3.48364244 -0.28526726 0.35004923
H -0.96355222 -2.51463507 -1.54413869
H 0.76821809 -2.73462168 -1.44183320
H 0.10844734 -1.32333913 -2.23717697
H -0.78337451 -2.61179596 0.97256634
H -2.12115090 1.50974895 0.06121704
H 2.11052371 1.49956204 0.08723831
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.89091 | 1.52980
3 O | 1 C | 2.67904 | 1.41769
4 C | 1 C | 2.86915 | 1.51829
5 N | 4 C | 2.66526 | 1.41039
6 O | 5 N | 2.30785 | 1.22126
7 O | 5 N | 2.33847 | 1.23746
8 C | 4 C | 2.55061 | 1.34972
9 C | 8 C | 2.60892 | 1.38058
10 N | 9 C | 2.65713 | 1.40609
11 O | 10 N | 2.31773 | 1.22649
12 O | 10 N | 2.31698 | 1.22609
13 C | 9 C | 2.63427 | 1.39400
14 C | 1 C | 2.85396 | 1.51025
14 C | 13 C | 2.53498 | 1.34146
15 N | 14 C | 2.71075 | 1.43447
16 O | 15 N | 2.29999 | 1.21710
17 O | 15 N | 2.30932 | 1.22204
18 H | 2 C | 2.02758 | 1.07295
19 H | 2 C | 2.02145 | 1.06970
20 H | 2 C | 2.03200 | 1.07529
21 H | 3 O | 1.78119 | 0.94256
22 H | 8 C | 2.00903 | 1.06313
23 H | 13 C | 2.00831 | 1.06275
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 3 O | 110.67
2 C | 1 C | 4 C | 109.53
2 C | 1 C | 14 C | 111.65
3 O | 1 C | 4 C | 110.33
3 O | 1 C | 14 C | 106.98
4 C | 1 C | 14 C | 107.60
1 C | 2 C | 18 H | 110.03
1 C | 2 C | 19 H | 109.39
1 C | 2 C | 20 H | 110.00
18 H | 2 C | 19 H | 109.40
18 H | 2 C | 20 H | 108.74
19 H | 2 C | 20 H | 109.27
1 C | 3 O | 21 H | 104.56
1 C | 4 C | 5 N | 118.08
1 C | 4 C | 8 C | 125.09
5 N | 4 C | 8 C | 116.82
4 C | 5 N | 6 O | 120.38
4 C | 5 N | 7 O | 118.10
6 O | 5 N | 7 O | 121.51
4 C | 8 C | 9 C | 120.83
4 C | 8 C | 22 H | 119.49
9 C | 8 C | 22 H | 119.67
8 C | 9 C | 10 N | 120.13
8 C | 9 C | 13 C | 119.58
10 N | 9 C | 13 C | 120.25
9 C | 10 N | 11 O | 118.74
9 C | 10 N | 12 O | 118.63
11 O | 10 N | 12 O | 122.63
9 C | 13 C | 14 C | 121.48
9 C | 13 C | 23 H | 119.42
14 C | 13 C | 23 H | 119.10
1 C | 14 C | 13 C | 124.76
1 C | 14 C | 15 N | 118.90
13 C | 14 C | 15 N | 116.30
14 C | 15 N | 16 O | 118.77
14 C | 15 N | 17 O | 118.54
16 O | 15 N | 17 O | 122.69
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: e theory=pspw4 xc=pbe0 formula=H6C7N3O7 charge=-1 mult=1
no constraints, skipping 0.000000000000000E+000
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 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96 97 98 99 100
101 102 103 104 105
106 107 108 109 110
111 112
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 0.00527506 -1.26368112 -0.09070024
2 C 6.0000 -0.02220847 -2.01409509 -1.42352346
3 O 8.0000 0.05096369 -2.17385578 0.99526948
4 C 6.0000 -1.22114625 -0.37514265 0.01693818
5 N 7.0000 -2.48508297 -0.99534601 0.10073803
6 O 8.0000 -3.50582654 -0.32705907 0.04633965
7 O 8.0000 -2.52323132 -2.22408844 0.24235768
8 C 6.0000 -1.20349254 0.97446011 0.02099468
9 C 6.0000 -0.00904554 1.66642909 -0.00095011
10 N 7.0000 -0.00802735 3.07247495 -0.01251146
11 O 8.0000 -1.08297815 3.66301728 -0.00893455
12 O 8.0000 1.06852115 3.65898113 -0.03128278
13 C 6.0000 1.19414124 0.96356132 0.03832761
14 C 6.0000 1.22273935 -0.37752172 0.02489820
15 N 7.0000 2.52068929 -0.98611077 0.07633182
16 O 8.0000 2.62019107 -2.17499111 -0.16451005
17 O 8.0000 3.48364244 -0.28526726 0.35004923
18 H 1.0000 -0.96355222 -2.51463507 -1.54413869
19 H 1.0000 0.76821809 -2.73462168 -1.44183320
20 H 1.0000 0.10844734 -1.32333913 -2.23717697
21 H 1.0000 -0.78337451 -2.61179596 0.97256634
22 H 1.0000 -2.12115090 1.50974895 0.06121704
23 H 1.0000 2.11052371 1.49956204 0.08723831
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.5838770353
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 Thu Mar 10 10:54:15 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 10:54:28 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848187217E+03 -0.81463E-03 0.41693E-01
20 -0.1848204284E+03 -0.22242E-04 0.10052E-03
30 -0.1848204911E+03 -0.14652E-05 0.28681E-05
40 -0.1848204963E+03 -0.17345E-06 0.32088E-06
50 -0.1848204966E+03 -0.99001E-07 0.84149E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 11:36:51 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848204966E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450793674E+02 ( -0.96756E+00/electron)
hartree energy : 0.8356865934E+03 ( 0.18167E+02/electron)
exc-corr energy : -0.3598170497E+02 ( -0.78221E+00/electron)
HF exchange energy : -0.1069434741E+02 ( -0.23249E+00/electron)
ion-ion energy : 0.6739388255E+03 ( 0.29302E+02/ion)
kinetic (planewave) : 0.1300214271E+03 ( 0.28266E+01/electron)
V_local (planewave) : -0.1771125733E+04 ( -0.38503E+02/electron)
V_nl (planewave) : -0.6665557377E+01 ( -0.14490E+00/electron)
V_Coul (planewave) : 0.1671373187E+04 ( 0.36334E+02/electron)
V_xc. (planewave) : -0.4672256549E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138869481E+02 ( -0.46497E+00/electron)
Virial Coefficient : -0.1177811015E+01
orbital energies:
-0.1077906E+00 ( -2.933eV)
-0.1763487E+00 ( -4.799eV)
-0.1822878E+00 ( -4.960eV)
-0.1866635E+00 ( -5.079eV)
-0.1925605E+00 ( -5.240eV)
-0.1937531E+00 ( -5.272eV)
-0.2043919E+00 ( -5.562eV)
-0.2060785E+00 ( -5.608eV)
-0.2085270E+00 ( -5.674eV)
-0.2104268E+00 ( -5.726eV)
-0.2155788E+00 ( -5.866eV)
-0.2214815E+00 ( -6.027eV)
-0.2586178E+00 ( -7.037eV)
-0.2664498E+00 ( -7.251eV)
-0.2869478E+00 ( -7.808eV)
-0.3075282E+00 ( -8.368eV)
-0.3161250E+00 ( -8.602eV)
-0.3376629E+00 ( -9.188eV)
-0.3686547E+00 ( -10.032eV)
-0.3891516E+00 ( -10.589eV)
-0.4068015E+00 ( -11.070eV)
-0.4097221E+00 ( -11.149eV)
-0.4255058E+00 ( -11.579eV)
-0.4266904E+00 ( -11.611eV)
-0.4311972E+00 ( -11.734eV)
-0.4336925E+00 ( -11.801eV)
-0.4374688E+00 ( -11.904eV)
-0.4421705E+00 ( -12.032eV)
-0.4494137E+00 ( -12.229eV)
-0.4708222E+00 ( -12.812eV)
-0.4917224E+00 ( -13.381eV)
-0.5027911E+00 ( -13.682eV)
-0.5668827E+00 ( -15.426eV)
-0.6174402E+00 ( -16.802eV)
-0.6367134E+00 ( -17.326eV)
-0.6645359E+00 ( -18.083eV)
-0.7408076E+00 ( -20.159eV)
-0.7511421E+00 ( -20.440eV)
-0.8133022E+00 ( -22.131eV)
-0.9531846E+00 ( -25.938eV)
-0.9595420E+00 ( -26.111eV)
-0.9676475E+00 ( -26.331eV)
-0.9729406E+00 ( -26.475eV)
-0.1142572E+01 ( -31.091eV)
-0.1150943E+01 ( -31.319eV)
-0.1151290E+01 ( -31.328eV)
Total PSPW energy : -0.1848204966E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0013, -0.0253, -0.0010 )
spin down ( -0.0013, -0.0253, -0.0010 )
total ( -0.0013, -0.0253, -0.0010 )
ionic ( -0.0044, -0.0333, -0.0075 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2739, -0.7032, -0.5846 ) au
|mu| = 0.9546 au, 2.4262 Debye
Translation force removed: ( 0.00004 0.00003 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000090 -0.000193 0.001124 )
2 C ( 0.000110 0.000166 0.000022 )
3 O ( 0.000025 0.000122 -0.000092 )
4 C ( 0.000026 -0.000178 -0.001161 )
5 N ( -0.000587 -0.000180 0.000508 )
6 O ( 0.000693 -0.000536 0.000018 )
7 O ( 0.000022 0.000520 0.000083 )
8 C ( 0.000213 0.000987 0.000344 )
9 C ( 0.000007 0.000225 -0.000209 )
10 N ( -0.000002 0.000655 -0.000208 )
11 O ( 0.000364 -0.000603 0.000054 )
12 O ( -0.000189 -0.000631 0.000012 )
13 C ( -0.000351 0.000092 0.000546 )
14 C ( -0.000210 -0.000334 -0.000998 )
15 N ( 0.000000 0.000168 -0.000037 )
16 O ( -0.000180 0.000444 -0.000014 )
17 O ( 0.000065 -0.000384 -0.000023 )
18 H ( 0.000151 -0.000144 0.000137 )
19 H ( 0.000174 -0.000046 -0.000235 )
20 H ( -0.000294 0.000062 -0.000099 )
21 H ( -0.000402 -0.000277 -0.000045 )
22 H ( -0.000158 -0.000168 0.000005 )
23 H ( 0.000010 0.000017 0.000089 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.310127E-02
|F|/nion = 0.134838E-03
max|Fatom|= 0.117528E-02 ( 0.060eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.132292E+02
main loop : 0.254248E+04
epilogue : 0.220132E+01
total : 0.255791E+04
cputime/step: 0.256816E+02 ( 99 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.255791E+04 0.258375E+02 100.0 %
i/o time : 0.516370E+01 0.521586E-01 0.2 %
FFTs : 0.241404E+04 0.243843E+02 94.4 %
dot products : 0.752561E+00 0.760163E-02 0.0 %
geodesic : 0.761544E+00 0.769237E-02 0.0 %
ffm_dgemm : 0.115067E+00 0.116229E-02 0.0 %
fmf_dgemm : 0.516532E+00 0.521750E-02 0.0 %
mmm_dgemm : 0.104692E-01 0.105750E-03 0.0 %
m_diagonalize : 0.133839E-01 0.135191E-03 0.0 %
exchange correlation : 0.108557E+01 0.109653E-01 0.0 %
local pseudopotentials : 0.253315E-01 0.255874E-03 0.0 %
non-local pseudopotentials : 0.833888E+00 0.842311E-02 0.0 %
structure factors : 0.301903E-01 0.304953E-03 0.0 %
phase factors : 0.575440E-04 0.581253E-06 0.0 %
masking and packing : 0.106631E+01 0.107708E-01 0.0 %
queue fft : 0.866326E+01 0.875077E-01 0.3 %
queue fft (serial) : 0.414145E+01 0.418328E-01 0.2 %
queue fft (message passing): 0.433570E+01 0.437950E-01 0.2 %
HFX potential : 0.252681E+04 0.255233E+02 98.8 %
non-local psp FFM : 0.403922E+00 0.408002E-02 0.0 %
non-local psp FMF : 0.350556E+00 0.354097E-02 0.0 %
non-local psp FFM A : 0.242696E-01 0.245148E-03 0.0 %
non-local psp FFM B : 0.305593E+00 0.308680E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 99
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 11:36:53 2022 <<<
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -184.82049665 0.0D+00 0.00089 0.00019 0.00000 0.00000 2562.1
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 1.52980 -0.00008
2 Stretch 1 3 1.41769 0.00002
3 Stretch 1 4 1.51829 0.00016
4 Stretch 1 14 1.51025 0.00028
5 Stretch 2 18 1.07295 0.00013
6 Stretch 2 19 1.06970 -0.00019
7 Stretch 2 20 1.07529 -0.00008
8 Stretch 3 21 0.94256 -0.00046
9 Stretch 4 5 1.41039 0.00007
10 Stretch 4 8 1.34972 -0.00063
11 Stretch 5 6 1.22126 0.00089
12 Stretch 5 7 1.23746 0.00051
13 Stretch 8 9 1.38058 0.00010
14 Stretch 8 22 1.06313 -0.00004
15 Stretch 9 10 1.40609 0.00055
16 Stretch 9 13 1.39400 0.00025
17 Stretch 10 11 1.22649 0.00062
18 Stretch 10 12 1.22609 0.00045
19 Stretch 13 14 1.34146 -0.00003
20 Stretch 13 23 1.06275 -0.00005
21 Stretch 14 15 1.43447 0.00015
22 Stretch 15 16 1.21710 0.00047
23 Stretch 15 17 1.22204 0.00013
24 Bend 1 2 18 110.03163 0.00003
25 Bend 1 2 19 109.39305 -0.00011
26 Bend 1 2 20 109.99616 -0.00000
27 Bend 1 3 21 104.55556 -0.00001
28 Bend 1 4 5 118.08325 0.00019
29 Bend 1 4 8 125.08699 0.00006
30 Bend 1 14 13 124.76281 -0.00018
31 Bend 1 14 15 118.89575 0.00018
32 Bend 2 1 3 110.67301 0.00002
33 Bend 2 1 4 109.53146 -0.00007
34 Bend 2 1 14 111.65359 0.00012
35 Bend 3 1 4 110.33131 -0.00001
36 Bend 3 1 14 106.98356 -0.00012
37 Bend 4 1 14 107.59899 0.00005
38 Bend 4 5 6 120.38068 -0.00006
39 Bend 4 5 7 118.10342 0.00005
40 Bend 4 8 9 120.82640 0.00022
41 Bend 4 8 22 119.49059 0.00000
42 Bend 5 4 8 116.82332 -0.00025
43 Bend 6 5 7 121.51245 0.00001
44 Bend 8 9 10 120.12946 -0.00022
45 Bend 8 9 13 119.57653 0.00000
46 Bend 9 8 22 119.67165 -0.00022
47 Bend 9 10 11 118.73868 0.00009
48 Bend 9 10 12 118.62664 0.00023
49 Bend 9 13 14 121.47923 -0.00016
50 Bend 9 13 23 119.42226 0.00009
51 Bend 10 9 13 120.25175 0.00021
52 Bend 11 10 12 122.63399 -0.00033
53 Bend 13 14 15 116.30019 -0.00001
54 Bend 14 13 23 119.09696 0.00007
55 Bend 14 15 16 118.77035 0.00023
56 Bend 14 15 17 118.53604 -0.00032
57 Bend 16 15 17 122.69084 0.00009
58 Bend 18 2 19 109.39834 0.00004
59 Bend 18 2 20 108.73689 0.00000
60 Bend 19 2 20 109.26649 0.00004
61 Torsion 1 4 5 6 -172.23731 0.00002
62 Torsion 1 4 5 7 8.42821 -0.00001
63 Torsion 1 4 8 9 -3.68546 -0.00003
64 Torsion 1 4 8 22 177.54483 -0.00003
65 Torsion 1 14 13 9 2.70176 0.00011
66 Torsion 1 14 13 23 -177.75302 0.00006
67 Torsion 1 14 15 16 10.33614 -0.00006
68 Torsion 1 14 15 17 -170.25313 -0.00008
69 Torsion 2 1 3 21 -67.02156 0.00003
70 Torsion 2 1 4 5 66.05858 -0.00020
71 Torsion 2 1 4 8 -112.98655 -0.00007
72 Torsion 2 1 14 13 112.18711 -0.00007
73 Torsion 2 1 14 15 -65.38547 -0.00001
74 Torsion 3 1 2 18 69.62440 0.00008
75 Torsion 3 1 2 19 -50.58286 0.00007
76 Torsion 3 1 2 20 -170.60589 0.00010
77 Torsion 3 1 4 5 -56.00892 -0.00018
78 Torsion 3 1 4 8 124.94595 -0.00005
79 Torsion 3 1 14 13 -126.58702 -0.00004
80 Torsion 3 1 14 15 55.84041 0.00002
81 Torsion 4 1 2 18 -52.23835 0.00011
82 Torsion 4 1 2 19 -172.44561 0.00011
83 Torsion 4 1 2 20 67.53136 0.00014
84 Torsion 4 1 3 21 54.37023 -0.00004
85 Torsion 4 1 14 13 -8.03161 -0.00008
86 Torsion 4 1 14 15 174.39581 -0.00002
87 Torsion 4 8 9 10 179.23974 0.00002
88 Torsion 4 8 9 13 -3.11824 0.00003
89 Torsion 5 4 1 14 -172.38956 -0.00006
90 Torsion 5 4 8 9 177.25856 0.00009
91 Torsion 5 4 8 22 -1.51115 0.00009
92 Torsion 6 5 4 8 6.88714 -0.00009
93 Torsion 7 5 4 8 -172.44734 -0.00012
94 Torsion 8 4 1 14 8.56530 0.00006
95 Torsion 8 9 10 11 -0.33071 -0.00002
96 Torsion 8 9 10 12 179.96262 0.00002
97 Torsion 8 9 13 14 3.62654 -0.00009
98 Torsion 8 9 13 23 -175.91723 -0.00003
99 Torsion 9 13 14 15 -179.66881 0.00006
100 Torsion 10 9 8 22 -1.99276 0.00002
101 Torsion 10 9 13 14 -178.73437 -0.00008
102 Torsion 10 9 13 23 1.72186 -0.00002
103 Torsion 11 10 9 13 -177.95668 -0.00003
104 Torsion 12 10 9 13 2.33665 0.00001
105 Torsion 13 9 8 22 175.64926 0.00003
106 Torsion 13 14 15 16 -167.43953 0.00000
107 Torsion 13 14 15 17 11.97120 -0.00002
108 Torsion 14 1 2 18 -171.31673 0.00003
109 Torsion 14 1 2 19 68.47601 0.00002
110 Torsion 14 1 2 20 -51.54702 0.00005
111 Torsion 14 1 3 21 171.13393 -0.00006
112 Torsion 15 14 13 23 -0.12359 0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 11:36:53 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 11:37:04 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848204295E+03 -0.30656E-04 0.19848E-02
20 -0.1848205037E+03 -0.10755E-05 0.39383E-05
30 -0.1848205067E+03 -0.89124E-07 0.92434E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 12:04:53 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205067E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450952604E+02 ( -0.96760E+00/electron)
hartree energy : 0.8358757526E+03 ( 0.18171E+02/electron)
exc-corr energy : -0.3598436365E+02 ( -0.78227E+00/electron)
HF exchange energy : -0.1069531902E+02 ( -0.23251E+00/electron)
ion-ion energy : 0.6741277179E+03 ( 0.29310E+02/ion)
kinetic (planewave) : 0.1300377094E+03 ( 0.28269E+01/electron)
V_local (planewave) : -0.1771512840E+04 ( -0.38511E+02/electron)
V_nl (planewave) : -0.6669163724E+01 ( -0.14498E+00/electron)
V_Coul (planewave) : 0.1671751505E+04 ( 0.36342E+02/electron)
V_xc. (planewave) : -0.4672609874E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139063805E+02 ( -0.46501E+00/electron)
Virial Coefficient : -0.1177786029E+01
orbital energies:
-0.1076725E+00 ( -2.930eV)
-0.1760783E+00 ( -4.791eV)
-0.1826555E+00 ( -4.970eV)
-0.1864586E+00 ( -5.074eV)
-0.1924723E+00 ( -5.237eV)
-0.1936427E+00 ( -5.269eV)
-0.2042603E+00 ( -5.558eV)
-0.2063000E+00 ( -5.614eV)
-0.2084616E+00 ( -5.673eV)
-0.2103402E+00 ( -5.724eV)
-0.2156194E+00 ( -5.867eV)
-0.2214184E+00 ( -6.025eV)
-0.2584887E+00 ( -7.034eV)
-0.2663637E+00 ( -7.248eV)
-0.2867822E+00 ( -7.804eV)
-0.3073889E+00 ( -8.365eV)
-0.3160544E+00 ( -8.600eV)
-0.3374180E+00 ( -9.182eV)
-0.3685398E+00 ( -10.029eV)
-0.3891683E+00 ( -10.590eV)
-0.4069225E+00 ( -11.073eV)
-0.4096759E+00 ( -11.148eV)
-0.4255512E+00 ( -11.580eV)
-0.4266754E+00 ( -11.611eV)
-0.4311351E+00 ( -11.732eV)
-0.4340599E+00 ( -11.811eV)
-0.4375630E+00 ( -11.907eV)
-0.4424170E+00 ( -12.039eV)
-0.4493347E+00 ( -12.227eV)
-0.4709188E+00 ( -12.814eV)
-0.4915936E+00 ( -13.377eV)
-0.5028035E+00 ( -13.682eV)
-0.5667151E+00 ( -15.421eV)
-0.6173595E+00 ( -16.799eV)
-0.6367409E+00 ( -17.327eV)
-0.6643087E+00 ( -18.077eV)
-0.7408528E+00 ( -20.160eV)
-0.7510477E+00 ( -20.437eV)
-0.8132537E+00 ( -22.130eV)
-0.9528330E+00 ( -25.928eV)
-0.9603316E+00 ( -26.132eV)
-0.9676601E+00 ( -26.332eV)
-0.9731978E+00 ( -26.482eV)
-0.1143203E+01 ( -31.108eV)
-0.1151130E+01 ( -31.324eV)
-0.1151895E+01 ( -31.345eV)
Total PSPW energy : -0.1848205067E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0011, -0.0262, -0.0008 )
spin down ( -0.0011, -0.0262, -0.0008 )
total ( -0.0011, -0.0262, -0.0008 )
ionic ( -0.0042, -0.0340, -0.0072 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2798, -0.6917, -0.5857 ) au
|mu| = 0.9486 au, 2.4109 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.113342E+02
main loop : 0.166828E+04
epilogue : 0.232477E+01
total : 0.168194E+04
cputime/step: 0.256658E+02 ( 65 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.168194E+04 0.258760E+02 100.0 %
i/o time : 0.337226E+01 0.518810E-01 0.2 %
FFTs : 0.158252E+04 0.243464E+02 94.1 %
dot products : 0.441567E+00 0.679334E-02 0.0 %
geodesic : 0.475346E+00 0.731301E-02 0.0 %
ffm_dgemm : 0.784415E-01 0.120679E-02 0.0 %
fmf_dgemm : 0.347186E+00 0.534132E-02 0.0 %
mmm_dgemm : 0.697043E-02 0.107237E-03 0.0 %
m_diagonalize : 0.891102E-02 0.137093E-03 0.0 %
exchange correlation : 0.694635E+00 0.106867E-01 0.0 %
local pseudopotentials : 0.608496E-02 0.936148E-04 0.0 %
non-local pseudopotentials : 0.525969E+00 0.809183E-02 0.0 %
structure factors : 0.194713E-01 0.299559E-03 0.0 %
phase factors : 0.708680E-04 0.109028E-05 0.0 %
masking and packing : 0.697150E+00 0.107254E-01 0.0 %
queue fft : 0.564010E+01 0.867708E-01 0.3 %
queue fft (serial) : 0.271460E+01 0.417630E-01 0.2 %
queue fft (message passing): 0.280265E+01 0.431178E-01 0.2 %
HFX potential : 0.165809E+04 0.255091E+02 98.6 %
non-local psp FFM : 0.262518E+00 0.403873E-02 0.0 %
non-local psp FMF : 0.233787E+00 0.359672E-02 0.0 %
non-local psp FFM A : 0.157266E-01 0.241947E-03 0.0 %
non-local psp FFM B : 0.198739E+00 0.305752E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 65
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 12:04:55 2022 <<<
Line search:
step= 1.00 grad=-2.7D-05 hess= 1.6D-05 energy= -184.820507 mode=downhill
new step= 0.80 predicted energy= -184.820507
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00471652 -1.26312925 -0.09043037
2 C 6.0000 -0.02103152 -2.01315532 -1.42361362
3 O 8.0000 0.04976783 -2.17379180 0.99512679
4 C 6.0000 -1.22163819 -0.37455138 0.01658101
5 N 7.0000 -2.48436868 -0.99683542 0.10194711
6 O 8.0000 -3.50589564 -0.33121624 0.04763276
7 O 8.0000 -2.51983886 -2.22496784 0.24537810
8 C 6.0000 -1.20453469 0.97569041 0.02056498
9 C 6.0000 -0.00993084 1.66733475 -0.00128772
10 N 7.0000 -0.00657196 3.07280000 -0.01336467
11 O 8.0000 -1.08042516 3.66417422 -0.01006432
12 O 8.0000 1.07152641 3.65559872 -0.03174107
13 C 6.0000 1.19280981 0.96433473 0.03883543
14 C 6.0000 1.22148473 -0.37664773 0.02478141
15 N 7.0000 2.51903941 -0.98568490 0.07618697
16 O 8.0000 2.61618578 -2.17417971 -0.16539388
17 O 8.0000 3.48368698 -0.28761905 0.35049219
18 H 1.0000 -0.96155773 -2.51481523 -1.54460772
19 H 1.0000 0.77029975 -2.73300759 -1.44264844
20 H 1.0000 0.10883317 -1.32185034 -2.23705970
21 H 1.0000 -0.78484391 -2.61230399 0.97152091
22 H 1.0000 -2.12271334 1.51018263 0.06064818
23 H 1.0000 2.10923578 1.50032435 0.08822042
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.8691485248
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0137171424 -0.0685379392 0.0254938206
****************************************************
* *
* 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 Thu Mar 10 12:04:55 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 12:05:07 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205047E+03 -0.11900E-05 0.76094E-04
20 -0.1848205075E+03 -0.37152E-07 0.14593E-06
30 -0.1848205076E+03 -0.26902E-07 0.95887E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 12:26:06 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205076E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450910277E+02 ( -0.96759E+00/electron)
hartree energy : 0.8358387405E+03 ( 0.18170E+02/electron)
exc-corr energy : -0.3598384242E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069512447E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740906473E+03 ( 0.29308E+02/ion)
kinetic (planewave) : 0.1300345306E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771436990E+04 ( -0.38509E+02/electron)
V_nl (planewave) : -0.6668469137E+01 ( -0.14497E+00/electron)
V_Coul (planewave) : 0.1671677481E+04 ( 0.36341E+02/electron)
V_xc. (planewave) : -0.4672540634E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139024894E+02 ( -0.46501E+00/electron)
Virial Coefficient : -0.1177790112E+01
orbital energies:
-0.1076939E+00 ( -2.931eV)
-0.1761357E+00 ( -4.793eV)
-0.1825944E+00 ( -4.969eV)
-0.1864983E+00 ( -5.075eV)
-0.1924846E+00 ( -5.238eV)
-0.1936527E+00 ( -5.270eV)
-0.2042937E+00 ( -5.559eV)
-0.2062660E+00 ( -5.613eV)
-0.2084815E+00 ( -5.673eV)
-0.2103624E+00 ( -5.724eV)
-0.2155882E+00 ( -5.867eV)
-0.2214225E+00 ( -6.025eV)
-0.2585112E+00 ( -7.035eV)
-0.2663767E+00 ( -7.249eV)
-0.2868167E+00 ( -7.805eV)
-0.3074149E+00 ( -8.365eV)
-0.3160627E+00 ( -8.601eV)
-0.3374655E+00 ( -9.183eV)
-0.3685651E+00 ( -10.029eV)
-0.3891603E+00 ( -10.590eV)
-0.4069029E+00 ( -11.072eV)
-0.4096856E+00 ( -11.148eV)
-0.4255389E+00 ( -11.580eV)
-0.4266743E+00 ( -11.610eV)
-0.4311486E+00 ( -11.732eV)
-0.4339968E+00 ( -11.810eV)
-0.4375461E+00 ( -11.906eV)
-0.4423498E+00 ( -12.037eV)
-0.4493467E+00 ( -12.227eV)
-0.4709005E+00 ( -12.814eV)
-0.4916259E+00 ( -13.378eV)
-0.5027861E+00 ( -13.682eV)
-0.5667500E+00 ( -15.422eV)
-0.6173724E+00 ( -16.800eV)
-0.6367323E+00 ( -17.327eV)
-0.6643535E+00 ( -18.078eV)
-0.7408483E+00 ( -20.160eV)
-0.7510592E+00 ( -20.438eV)
-0.8132591E+00 ( -22.130eV)
-0.9528972E+00 ( -25.930eV)
-0.9601891E+00 ( -26.128eV)
-0.9676663E+00 ( -26.332eV)
-0.9731284E+00 ( -26.480eV)
-0.1143092E+01 ( -31.105eV)
-0.1151111E+01 ( -31.324eV)
-0.1151744E+01 ( -31.341eV)
Total PSPW energy : -0.1848205076E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0011, -0.0260, -0.0008 )
spin down ( -0.0011, -0.0260, -0.0008 )
total ( -0.0011, -0.0260, -0.0008 )
ionic ( -0.0042, -0.0339, -0.0073 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2776, -0.6938, -0.5857 ) au
|mu| = 0.9494 au, 2.4130 Debye
Translation force removed: ( 0.00003 0.00004 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000008 -0.000264 0.000947 )
2 C ( 0.000100 0.000097 -0.000081 )
3 O ( -0.000082 0.000061 -0.000060 )
4 C ( 0.000073 0.000013 -0.001047 )
5 N ( 0.000199 0.000092 0.000584 )
6 O ( -0.000122 0.000251 -0.000083 )
7 O ( -0.000182 -0.000276 0.000037 )
8 C ( 0.000144 0.000349 0.000291 )
9 C ( -0.000081 -0.000214 -0.000213 )
10 N ( 0.000039 -0.000118 -0.000116 )
11 O ( 0.000085 0.000121 0.000047 )
12 O ( -0.000010 0.000173 -0.000025 )
13 C ( -0.000049 -0.000176 0.000463 )
14 C ( 0.000071 -0.000154 -0.000701 )
15 N ( -0.000037 0.000147 0.000021 )
16 O ( 0.000036 -0.000237 -0.000097 )
17 O ( -0.000061 0.000092 0.000022 )
18 H ( 0.000041 -0.000196 0.000095 )
19 H ( 0.000042 0.000100 -0.000154 )
20 H ( -0.000297 0.000018 -0.000043 )
21 H ( 0.000007 0.000015 -0.000080 )
22 H ( -0.000115 -0.000133 0.000019 )
23 H ( 0.000007 -0.000036 0.000063 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.204706E-02
|F|/nion = 0.890026E-04
max|Fatom|= 0.105001E-02 ( 0.054eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.115340E+02
main loop : 0.125947E+04
epilogue : 0.215800E+01
total : 0.127316E+04
cputime/step: 0.257035E+02 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.127317E+04 0.259830E+02 100.0 %
i/o time : 0.339520E+01 0.692898E-01 0.3 %
FFTs : 0.119369E+04 0.243609E+02 93.8 %
dot products : 0.360845E+00 0.736418E-02 0.0 %
geodesic : 0.343570E+00 0.701163E-02 0.0 %
ffm_dgemm : 0.565127E-01 0.115332E-02 0.0 %
fmf_dgemm : 0.252228E+00 0.514752E-02 0.0 %
mmm_dgemm : 0.511160E-02 0.104318E-03 0.0 %
m_diagonalize : 0.645737E-02 0.131783E-03 0.0 %
exchange correlation : 0.517733E+00 0.105660E-01 0.0 %
local pseudopotentials : 0.248473E-01 0.507088E-03 0.0 %
non-local pseudopotentials : 0.432953E+00 0.883578E-02 0.0 %
structure factors : 0.154275E-01 0.314847E-03 0.0 %
phase factors : 0.681610E-04 0.139104E-05 0.0 %
masking and packing : 0.534311E+00 0.109043E-01 0.0 %
queue fft : 0.425425E+01 0.868214E-01 0.3 %
queue fft (serial) : 0.204916E+01 0.418195E-01 0.2 %
queue fft (message passing): 0.211201E+01 0.431023E-01 0.2 %
HFX potential : 0.125171E+04 0.255451E+02 98.3 %
non-local psp FFM : 0.198715E+00 0.405542E-02 0.0 %
non-local psp FMF : 0.177456E+00 0.362155E-02 0.0 %
non-local psp FFM A : 0.118683E-01 0.242210E-03 0.0 %
non-local psp FFM B : 0.150910E+00 0.307980E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 12:26:09 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -184.82050757 -1.1D-05 0.00028 0.00009 0.00271 0.00785 5517.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.52990 -0.00011
2 Stretch 1 3 1.41766 0.00017
3 Stretch 1 4 1.51821 -0.00012
4 Stretch 1 14 1.50985 0.00004
5 Stretch 2 18 1.07280 -0.00001
6 Stretch 2 19 1.06993 0.00002
7 Stretch 2 20 1.07539 -0.00002
8 Stretch 3 21 0.94309 0.00002
9 Stretch 4 5 1.41032 -0.00007
10 Stretch 4 8 1.35036 -0.00012
11 Stretch 5 6 1.22046 -0.00023
12 Stretch 5 7 1.23699 -0.00028
13 Stretch 8 9 1.38055 0.00011
14 Stretch 8 22 1.06317 -0.00004
15 Stretch 9 10 1.40552 -0.00021
16 Stretch 9 13 1.39370 -0.00002
17 Stretch 10 11 1.22593 -0.00000
18 Stretch 10 12 1.22568 -0.00007
19 Stretch 13 14 1.34136 0.00006
20 Stretch 13 23 1.06281 0.00000
21 Stretch 14 15 1.43430 0.00006
22 Stretch 15 16 1.21668 -0.00022
23 Stretch 15 17 1.22192 -0.00004
24 Bend 1 2 18 110.01620 0.00001
25 Bend 1 2 19 109.44455 -0.00006
26 Bend 1 2 20 109.99738 -0.00000
27 Bend 1 3 21 104.55999 0.00007
28 Bend 1 4 5 117.98558 -0.00027
29 Bend 1 4 8 125.11410 0.00004
30 Bend 1 14 13 124.78770 -0.00002
31 Bend 1 14 15 118.84742 -0.00015
32 Bend 2 1 3 110.66449 -0.00001
33 Bend 2 1 4 109.55787 0.00003
34 Bend 2 1 14 111.58603 -0.00001
35 Bend 3 1 4 110.34434 -0.00007
36 Bend 3 1 14 107.04450 -0.00000
37 Bend 4 1 14 107.57478 0.00006
38 Bend 4 5 6 120.40258 0.00019
39 Bend 4 5 7 118.08418 -0.00019
40 Bend 4 8 9 120.78790 0.00001
41 Bend 4 8 22 119.46306 0.00009
42 Bend 5 4 8 116.89516 0.00023
43 Bend 6 5 7 121.50950 0.00000
44 Bend 8 9 10 120.21025 -0.00003
45 Bend 8 9 13 119.57645 0.00002
46 Bend 9 8 22 119.73767 -0.00010
47 Bend 9 10 11 118.70200 -0.00004
48 Bend 9 10 12 118.53546 -0.00009
49 Bend 9 13 14 121.49445 -0.00011
50 Bend 9 13 23 119.41149 0.00005
51 Bend 10 9 13 120.17065 0.00001
52 Bend 11 10 12 122.76198 0.00013
53 Bend 13 14 15 116.32528 0.00017
54 Bend 14 13 23 119.09280 0.00006
55 Bend 14 15 16 118.67899 -0.00009
56 Bend 14 15 17 118.66263 0.00013
57 Bend 16 15 17 122.65576 -0.00004
58 Bend 18 2 19 109.37792 0.00003
59 Bend 18 2 20 108.73336 0.00001
60 Bend 19 2 20 109.25252 0.00001
61 Torsion 1 4 5 6 -172.25672 -0.00001
62 Torsion 1 4 5 7 8.43589 0.00006
63 Torsion 1 4 8 9 -3.66733 -0.00001
64 Torsion 1 4 8 22 177.56235 -0.00002
65 Torsion 1 14 13 9 2.60979 0.00010
66 Torsion 1 14 13 23 -177.80110 0.00006
67 Torsion 1 14 15 16 10.38019 -0.00004
68 Torsion 1 14 15 17 -170.19168 -0.00006
69 Torsion 2 1 3 21 -67.03294 -0.00002
70 Torsion 2 1 4 5 66.20567 -0.00010
71 Torsion 2 1 4 8 -112.93973 -0.00001
72 Torsion 2 1 14 13 112.23501 -0.00000
73 Torsion 2 1 14 15 -65.38726 0.00006
74 Torsion 3 1 2 18 69.56480 0.00005
75 Torsion 3 1 2 19 -50.64002 0.00005
76 Torsion 3 1 2 20 -170.67877 0.00007
77 Torsion 3 1 4 5 -55.87710 -0.00006
78 Torsion 3 1 4 8 124.97750 0.00003
79 Torsion 3 1 14 13 -126.55047 -0.00003
80 Torsion 3 1 14 15 55.82726 0.00004
81 Torsion 4 1 2 18 -52.32626 0.00012
82 Torsion 4 1 2 19 -172.53108 0.00012
83 Torsion 4 1 2 20 67.43017 0.00014
84 Torsion 4 1 3 21 54.39514 -0.00003
85 Torsion 4 1 14 13 -7.96027 -0.00008
86 Torsion 4 1 14 15 174.41746 -0.00001
87 Torsion 4 8 9 10 179.22111 0.00000
88 Torsion 4 8 9 13 -3.14961 0.00002
89 Torsion 5 4 1 14 -172.32371 -0.00005
90 Torsion 5 4 8 9 177.17887 0.00008
91 Torsion 5 4 8 22 -1.59145 0.00007
92 Torsion 6 5 4 8 6.95943 -0.00009
93 Torsion 7 5 4 8 -172.34796 -0.00003
94 Torsion 8 4 1 14 8.53089 0.00004
95 Torsion 8 9 10 11 -0.31743 -0.00001
96 Torsion 8 9 10 12 179.94729 0.00001
97 Torsion 8 9 13 14 3.69574 -0.00007
98 Torsion 8 9 13 23 -175.89210 -0.00003
99 Torsion 9 13 14 15 -179.71384 0.00003
100 Torsion 10 9 8 22 -2.01192 0.00001
101 Torsion 10 9 13 14 -178.67403 -0.00005
102 Torsion 10 9 13 23 1.73814 -0.00001
103 Torsion 11 10 9 13 -177.93254 -0.00003
104 Torsion 12 10 9 13 2.33218 -0.00001
105 Torsion 13 9 8 22 175.61736 0.00003
106 Torsion 13 14 15 16 -167.44120 0.00002
107 Torsion 13 14 15 17 11.98694 0.00000
108 Torsion 14 1 2 18 -171.34938 0.00003
109 Torsion 14 1 2 19 68.44580 0.00003
110 Torsion 14 1 2 20 -51.59295 0.00005
111 Torsion 14 1 3 21 171.17161 0.00000
112 Torsion 15 14 13 23 -0.12472 -0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 12:26:09 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 12:26:20 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848204767E+03 -0.14334E-04 0.93017E-03
20 -0.1848205123E+03 -0.54412E-06 0.17680E-05
30 -0.1848205137E+03 -0.82075E-07 0.43898E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 12:52:29 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205137E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450983318E+02 ( -0.96761E+00/electron)
hartree energy : 0.8358217580E+03 ( 0.18170E+02/electron)
exc-corr energy : -0.3598408026E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069522333E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740742175E+03 ( 0.29308E+02/ion)
kinetic (planewave) : 0.1300361515E+03 ( 0.28269E+01/electron)
V_local (planewave) : -0.1771404605E+04 ( -0.38509E+02/electron)
V_nl (planewave) : -0.6668731855E+01 ( -0.14497E+00/electron)
V_Coul (planewave) : 0.1671643516E+04 ( 0.36340E+02/electron)
V_xc. (planewave) : -0.4672571683E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139044667E+02 ( -0.46501E+00/electron)
Virial Coefficient : -0.1177791993E+01
orbital energies:
-0.1076802E+00 ( -2.930eV)
-0.1761848E+00 ( -4.794eV)
-0.1825910E+00 ( -4.969eV)
-0.1864905E+00 ( -5.075eV)
-0.1924397E+00 ( -5.237eV)
-0.1936192E+00 ( -5.269eV)
-0.2043096E+00 ( -5.560eV)
-0.2062818E+00 ( -5.613eV)
-0.2084787E+00 ( -5.673eV)
-0.2103541E+00 ( -5.724eV)
-0.2155730E+00 ( -5.866eV)
-0.2214105E+00 ( -6.025eV)
-0.2585223E+00 ( -7.035eV)
-0.2664058E+00 ( -7.249eV)
-0.2868714E+00 ( -7.806eV)
-0.3074918E+00 ( -8.367eV)
-0.3160487E+00 ( -8.600eV)
-0.3374859E+00 ( -9.184eV)
-0.3686105E+00 ( -10.030eV)
-0.3891423E+00 ( -10.589eV)
-0.4069140E+00 ( -11.073eV)
-0.4096582E+00 ( -11.147eV)
-0.4255394E+00 ( -11.580eV)
-0.4266415E+00 ( -11.610eV)
-0.4311256E+00 ( -11.732eV)
-0.4340586E+00 ( -11.811eV)
-0.4375420E+00 ( -11.906eV)
-0.4422915E+00 ( -12.035eV)
-0.4493700E+00 ( -12.228eV)
-0.4709139E+00 ( -12.814eV)
-0.4916041E+00 ( -13.377eV)
-0.5027136E+00 ( -13.680eV)
-0.5668175E+00 ( -15.424eV)
-0.6172566E+00 ( -16.797eV)
-0.6366972E+00 ( -17.326eV)
-0.6643872E+00 ( -18.079eV)
-0.7408661E+00 ( -20.160eV)
-0.7510341E+00 ( -20.437eV)
-0.8132520E+00 ( -22.130eV)
-0.9530488E+00 ( -25.934eV)
-0.9603222E+00 ( -26.132eV)
-0.9676617E+00 ( -26.332eV)
-0.9730957E+00 ( -26.479eV)
-0.1143273E+01 ( -31.110eV)
-0.1151110E+01 ( -31.324eV)
-0.1151731E+01 ( -31.340eV)
Total PSPW energy : -0.1848205137E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0011, -0.0254, -0.0004 )
spin down ( -0.0011, -0.0254, -0.0004 )
total ( -0.0011, -0.0254, -0.0004 )
ionic ( -0.0041, -0.0333, -0.0069 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2777, -0.6949, -0.5868 ) au
|mu| = 0.9510 au, 2.4170 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.117401E+02
main loop : 0.156839E+04
epilogue : 0.219429E+01
total : 0.158233E+04
cputime/step: 0.257114E+02 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.158233E+04 0.259399E+02 100.0 %
i/o time : 0.363209E+01 0.595424E-01 0.2 %
FFTs : 0.148746E+04 0.243845E+02 94.0 %
dot products : 0.411459E+00 0.674523E-02 0.0 %
geodesic : 0.440514E+00 0.722154E-02 0.0 %
ffm_dgemm : 0.721749E-01 0.118319E-02 0.0 %
fmf_dgemm : 0.323379E+00 0.530129E-02 0.0 %
mmm_dgemm : 0.656173E-02 0.107569E-03 0.0 %
m_diagonalize : 0.816795E-02 0.133901E-03 0.0 %
exchange correlation : 0.648687E+00 0.106342E-01 0.0 %
local pseudopotentials : 0.620543E-02 0.101728E-03 0.0 %
non-local pseudopotentials : 0.493007E+00 0.808209E-02 0.0 %
structure factors : 0.180791E-01 0.296378E-03 0.0 %
phase factors : 0.698070E-04 0.114438E-05 0.0 %
masking and packing : 0.653381E+00 0.107112E-01 0.0 %
queue fft : 0.531891E+01 0.871952E-01 0.3 %
queue fft (serial) : 0.255297E+01 0.418520E-01 0.2 %
queue fft (message passing): 0.265059E+01 0.434522E-01 0.2 %
HFX potential : 0.155882E+04 0.255544E+02 98.5 %
non-local psp FFM : 0.247095E+00 0.405074E-02 0.0 %
non-local psp FMF : 0.218018E+00 0.357406E-02 0.0 %
non-local psp FFM A : 0.147090E-01 0.241132E-03 0.0 %
non-local psp FFM B : 0.185041E+00 0.303347E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 61
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 12:52:31 2022 <<<
Line search:
step= 1.00 grad=-1.2D-05 hess= 5.5D-06 energy= -184.820514 mode=accept
new step= 1.00 predicted energy= -184.820514
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00474654 -1.26418168 -0.09030726
2 C 6.0000 -0.02026441 -2.01346677 -1.42416722
3 O 8.0000 0.05014220 -2.17512003 0.99465967
4 C 6.0000 -1.22172422 -0.37527605 0.01591565
5 N 7.0000 -2.48510253 -0.99604011 0.10368457
6 O 8.0000 -3.50487833 -0.32811258 0.04861252
7 O 8.0000 -2.52361685 -2.22395873 0.24881488
8 C 6.0000 -1.20496489 0.97548291 0.01990957
9 C 6.0000 -0.01051044 1.66706526 -0.00166532
10 N 7.0000 -0.00558473 3.07249422 -0.01412429
11 O 8.0000 -1.07850431 3.66493968 -0.01101816
12 O 8.0000 1.07308752 3.65393907 -0.03189461
13 C 6.0000 1.19173020 0.96370359 0.03969287
14 C 6.0000 1.22080646 -0.37710462 0.02443102
15 N 7.0000 2.51904955 -0.98420643 0.07627568
16 O 8.0000 2.61794002 -2.17246262 -0.16587940
17 O 8.0000 3.48248947 -0.28505167 0.35196563
18 H 1.0000 -0.95984595 -2.51684530 -1.54473548
19 H 1.0000 0.77222923 -2.73213322 -1.44516615
20 H 1.0000 0.10735616 -1.32129583 -2.23733930
21 H 1.0000 -0.78453751 -2.61400227 0.97009915
22 H 1.0000 -2.12398372 1.50869166 0.05989131
23 H 1.0000 2.10817620 1.49962556 0.09004938
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.8445204659
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0191308416 0.0009355799 0.0729261073
****************************************************
* *
* 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 Thu Mar 10 12:52:31 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 12:52:43 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205138E+03 -0.35645E-07 0.78265E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 12:54:51 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205138E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450983081E+02 ( -0.96761E+00/electron)
hartree energy : 0.8358217603E+03 ( 0.18170E+02/electron)
exc-corr energy : -0.3598408018E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069522332E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740742175E+03 ( 0.29308E+02/ion)
kinetic (planewave) : 0.1300361511E+03 ( 0.28269E+01/electron)
V_local (planewave) : -0.1771404607E+04 ( -0.38509E+02/electron)
V_nl (planewave) : -0.6668731913E+01 ( -0.14497E+00/electron)
V_Coul (planewave) : 0.1671643521E+04 ( 0.36340E+02/electron)
V_xc. (planewave) : -0.4672571672E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139044664E+02 ( -0.46501E+00/electron)
Virial Coefficient : -0.1177791975E+01
orbital energies:
-0.1076802E+00 ( -2.930eV)
-0.1761847E+00 ( -4.794eV)
-0.1825912E+00 ( -4.969eV)
-0.1864905E+00 ( -5.075eV)
-0.1924396E+00 ( -5.237eV)
-0.1936191E+00 ( -5.269eV)
-0.2043096E+00 ( -5.560eV)
-0.2062820E+00 ( -5.613eV)
-0.2084788E+00 ( -5.673eV)
-0.2103541E+00 ( -5.724eV)
-0.2155729E+00 ( -5.866eV)
-0.2214105E+00 ( -6.025eV)
-0.2585223E+00 ( -7.035eV)
-0.2664057E+00 ( -7.249eV)
-0.2868713E+00 ( -7.806eV)
-0.3074917E+00 ( -8.367eV)
-0.3160488E+00 ( -8.600eV)
-0.3374858E+00 ( -9.184eV)
-0.3686105E+00 ( -10.030eV)
-0.3891422E+00 ( -10.589eV)
-0.4069141E+00 ( -11.073eV)
-0.4096581E+00 ( -11.147eV)
-0.4255393E+00 ( -11.580eV)
-0.4266414E+00 ( -11.610eV)
-0.4311257E+00 ( -11.732eV)
-0.4340587E+00 ( -11.811eV)
-0.4375420E+00 ( -11.906eV)
-0.4422913E+00 ( -12.035eV)
-0.4493700E+00 ( -12.228eV)
-0.4709139E+00 ( -12.814eV)
-0.4916041E+00 ( -13.377eV)
-0.5027135E+00 ( -13.680eV)
-0.5668174E+00 ( -15.424eV)
-0.6172566E+00 ( -16.797eV)
-0.6366972E+00 ( -17.326eV)
-0.6643871E+00 ( -18.079eV)
-0.7408661E+00 ( -20.160eV)
-0.7510339E+00 ( -20.437eV)
-0.8132520E+00 ( -22.130eV)
-0.9530487E+00 ( -25.934eV)
-0.9603224E+00 ( -26.132eV)
-0.9676617E+00 ( -26.332eV)
-0.9730955E+00 ( -26.479eV)
-0.1143273E+01 ( -31.110eV)
-0.1151110E+01 ( -31.324eV)
-0.1151730E+01 ( -31.340eV)
Total PSPW energy : -0.1848205138E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0011, -0.0254, -0.0004 )
spin down ( -0.0011, -0.0254, -0.0004 )
total ( -0.0011, -0.0254, -0.0004 )
ionic ( -0.0041, -0.0333, -0.0069 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2777, -0.6949, -0.5868 ) au
|mu| = 0.9510 au, 2.4170 Debye
Translation force removed: ( 0.00002 0.00003 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000066 -0.000136 0.000552 )
2 C ( 0.000073 0.000075 -0.000060 )
3 O ( -0.000404 -0.000063 -0.000072 )
4 C ( 0.000089 0.000267 -0.000670 )
5 N ( 0.000298 0.000066 0.000393 )
6 O ( -0.000524 0.000160 -0.000036 )
7 O ( 0.000236 -0.000200 -0.000102 )
8 C ( 0.000089 -0.000058 0.000269 )
9 C ( -0.000028 -0.000218 -0.000177 )
10 N ( 0.000086 -0.000287 0.000045 )
11 O ( -0.000247 0.000295 0.000034 )
12 O ( 0.000184 0.000309 -0.000059 )
13 C ( 0.000030 -0.000041 0.000306 )
14 C ( 0.000194 -0.000018 -0.000446 )
15 N ( -0.000011 0.000030 0.000160 )
16 O ( 0.000059 -0.000281 -0.000089 )
17 O ( 0.000002 0.000049 -0.000056 )
18 H ( -0.000066 -0.000211 0.000105 )
19 H ( 0.000048 0.000189 -0.000050 )
20 H ( -0.000304 0.000010 0.000032 )
21 H ( 0.000170 0.000087 0.000053 )
22 H ( 0.000033 -0.000073 0.000033 )
23 H ( -0.000016 -0.000045 0.000036 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.171286E-02
|F|/nion = 0.744723E-04
max|Fatom|= 0.726768E-03 ( 0.037eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.116725E+02
main loop : 0.128567E+03
epilogue : 0.215471E+01
total : 0.142394E+03
cputime/step: 0.257134E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.142395E+03 0.284791E+02 100.0 %
i/o time : 0.353786E+01 0.707572E+00 2.5 %
FFTs : 0.121786E+03 0.243573E+02 85.5 %
dot products : 0.597232E-01 0.119446E-01 0.0 %
geodesic : 0.153431E-01 0.306863E-02 0.0 %
ffm_dgemm : 0.262681E-02 0.525363E-03 0.0 %
fmf_dgemm : 0.126141E-01 0.252283E-02 0.0 %
mmm_dgemm : 0.262422E-03 0.524844E-04 0.0 %
m_diagonalize : 0.617347E-03 0.123469E-03 0.0 %
exchange correlation : 0.531739E-01 0.106348E-01 0.0 %
local pseudopotentials : 0.249488E-01 0.498975E-02 0.0 %
non-local pseudopotentials : 0.747145E-01 0.149429E-01 0.1 %
structure factors : 0.238525E-02 0.477050E-03 0.0 %
phase factors : 0.802520E-04 0.160504E-04 0.0 %
masking and packing : 0.691342E-01 0.138268E-01 0.0 %
queue fft : 0.439332E+00 0.878664E-01 0.3 %
queue fft (serial) : 0.207614E+00 0.415227E-01 0.1 %
queue fft (message passing): 0.221874E+00 0.443748E-01 0.2 %
HFX potential : 0.127644E+03 0.255289E+02 89.6 %
non-local psp FFM : 0.201604E-01 0.403208E-02 0.0 %
non-local psp FMF : 0.180111E-01 0.360222E-02 0.0 %
non-local psp FFM A : 0.114188E-02 0.228376E-03 0.0 %
non-local psp FFM B : 0.152579E-01 0.305157E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 12:54:54 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -184.82051378 -6.2D-06 0.00053 0.00011 0.00247 0.00713 7242.8
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 1.53011 0.00003
2 Stretch 1 3 1.41740 0.00006
3 Stretch 1 4 1.51844 0.00009
4 Stretch 1 14 1.50959 -0.00003
5 Stretch 2 18 1.07273 -0.00013
6 Stretch 2 19 1.07003 0.00008
7 Stretch 2 20 1.07547 0.00005
8 Stretch 3 21 0.94335 0.00019
9 Stretch 4 5 1.41038 -0.00000
10 Stretch 4 8 1.35087 0.00012
11 Stretch 5 6 1.22029 -0.00053
12 Stretch 5 7 1.23707 -0.00018
13 Stretch 8 9 1.38039 -0.00002
14 Stretch 8 22 1.06325 0.00006
15 Stretch 9 10 1.40549 -0.00033
16 Stretch 9 13 1.39349 -0.00012
17 Stretch 10 11 1.22563 -0.00037
18 Stretch 10 12 1.22553 -0.00030
19 Stretch 13 14 1.34121 -0.00004
20 Stretch 13 23 1.06284 0.00004
21 Stretch 14 15 1.43412 -0.00011
22 Stretch 15 16 1.21671 -0.00028
23 Stretch 15 17 1.22190 -0.00003
24 Bend 1 2 18 110.00399 0.00001
25 Bend 1 2 19 109.50534 0.00002
26 Bend 1 2 20 110.00031 0.00000
27 Bend 1 3 21 104.52089 -0.00002
28 Bend 1 4 5 118.04869 0.00029
29 Bend 1 4 8 125.13779 -0.00010
30 Bend 1 14 13 124.80962 0.00007
31 Bend 1 14 15 118.89603 -0.00001
32 Bend 2 1 3 110.67652 -0.00003
33 Bend 2 1 4 109.53908 0.00011
34 Bend 2 1 14 111.54193 -0.00003
35 Bend 3 1 4 110.39874 -0.00001
36 Bend 3 1 14 107.07826 0.00001
37 Bend 4 1 14 107.53825 -0.00005
38 Bend 4 5 6 120.32219 -0.00023
39 Bend 4 5 7 118.16902 0.00026
40 Bend 4 8 9 120.77405 -0.00002
41 Bend 4 8 22 119.39551 0.00004
42 Bend 5 4 8 116.80995 -0.00019
43 Bend 6 5 7 121.50561 -0.00004
44 Bend 8 9 10 120.27520 0.00004
45 Bend 8 9 13 119.55109 0.00005
46 Bend 9 8 22 119.81896 -0.00002
47 Bend 9 10 11 118.70302 -0.00003
48 Bend 9 10 12 118.53103 -0.00011
49 Bend 9 13 14 121.53125 0.00004
50 Bend 9 13 23 119.39427 -0.00003
51 Bend 10 9 13 120.13011 -0.00008
52 Bend 11 10 12 122.76554 0.00014
53 Bend 13 14 15 116.25803 -0.00007
54 Bend 14 13 23 119.07357 -0.00001
55 Bend 14 15 16 118.67306 -0.00005
56 Bend 14 15 17 118.66627 0.00006
57 Bend 16 15 17 122.65829 -0.00001
58 Bend 18 2 19 109.34962 -0.00001
59 Bend 18 2 20 108.72123 0.00001
60 Bend 19 2 20 109.24060 -0.00002
61 Torsion 1 4 5 6 -172.25455 -0.00002
62 Torsion 1 4 5 7 8.38417 0.00011
63 Torsion 1 4 8 9 -3.64444 -0.00004
64 Torsion 1 4 8 22 177.59048 -0.00002
65 Torsion 1 14 13 9 2.46083 0.00006
66 Torsion 1 14 13 23 -177.88796 0.00004
67 Torsion 1 14 15 16 10.45043 -0.00003
68 Torsion 1 14 15 17 -170.09526 -0.00000
69 Torsion 2 1 3 21 -67.02554 -0.00004
70 Torsion 2 1 4 5 66.38410 0.00000
71 Torsion 2 1 4 8 -112.90436 0.00005
72 Torsion 2 1 14 13 112.27684 0.00002
73 Torsion 2 1 14 15 -65.44456 0.00007
74 Torsion 3 1 2 18 69.47224 0.00009
75 Torsion 3 1 2 19 -50.72826 0.00009
76 Torsion 3 1 2 20 -170.79214 0.00011
77 Torsion 3 1 4 5 -55.73675 -0.00003
78 Torsion 3 1 4 8 124.97479 0.00002
79 Torsion 3 1 14 13 -126.49835 -0.00003
80 Torsion 3 1 14 15 55.78026 0.00002
81 Torsion 4 1 2 18 -52.48232 0.00005
82 Torsion 4 1 2 19 -172.68281 0.00005
83 Torsion 4 1 2 20 67.25330 0.00007
84 Torsion 4 1 3 21 54.42328 0.00006
85 Torsion 4 1 14 13 -7.84567 -0.00006
86 Torsion 4 1 14 15 174.43294 -0.00001
87 Torsion 4 8 9 10 179.20411 0.00002
88 Torsion 4 8 9 13 -3.19412 0.00003
89 Torsion 5 4 1 14 -172.23208 -0.00001
90 Torsion 5 4 8 9 177.05916 0.00000
91 Torsion 5 4 8 22 -1.70592 0.00003
92 Torsion 6 5 4 8 7.09350 -0.00006
93 Torsion 7 5 4 8 -172.26779 0.00007
94 Torsion 8 4 1 14 8.47946 0.00004
95 Torsion 8 9 10 11 -0.29681 -0.00000
96 Torsion 8 9 10 12 179.92907 -0.00002
97 Torsion 8 9 13 14 3.80417 -0.00003
98 Torsion 8 9 13 23 -175.84595 -0.00001
99 Torsion 9 13 14 15 -179.76360 0.00001
100 Torsion 10 9 8 22 -2.03601 0.00000
101 Torsion 10 9 13 14 -178.59052 -0.00002
102 Torsion 10 9 13 23 1.75936 -0.00000
103 Torsion 11 10 9 13 -177.88463 -0.00001
104 Torsion 12 10 9 13 2.34125 -0.00003
105 Torsion 13 9 8 22 175.56576 0.00001
106 Torsion 13 14 15 16 -167.46354 0.00001
107 Torsion 13 14 15 17 11.99077 0.00004
108 Torsion 14 1 2 18 -171.42027 0.00007
109 Torsion 14 1 2 19 68.37924 0.00006
110 Torsion 14 1 2 20 -51.68465 0.00008
111 Torsion 14 1 3 21 171.20439 0.00000
112 Torsion 15 14 13 23 -0.11239 -0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 12:54:54 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 12:55:05 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848204971E+03 -0.90067E-05 0.55358E-03
20 -0.1848205192E+03 -0.35014E-06 0.11020E-05
30 -0.1848205200E+03 -0.86248E-07 0.17614E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 13:19:28 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205200E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450955603E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357884002E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598315032E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069486273E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740412269E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300302790E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771335016E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667397028E+01 ( -0.14494E+00/electron)
V_Coul (planewave) : 0.1671576800E+04 ( 0.36339E+02/electron)
V_xc. (planewave) : -0.4672449696E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138972546E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177803437E+01
orbital energies:
-0.1077409E+00 ( -2.932eV)
-0.1761984E+00 ( -4.795eV)
-0.1825507E+00 ( -4.967eV)
-0.1865140E+00 ( -5.075eV)
-0.1924631E+00 ( -5.237eV)
-0.1936381E+00 ( -5.269eV)
-0.2043380E+00 ( -5.560eV)
-0.2062623E+00 ( -5.613eV)
-0.2085258E+00 ( -5.674eV)
-0.2103750E+00 ( -5.725eV)
-0.2155949E+00 ( -5.867eV)
-0.2214222E+00 ( -6.025eV)
-0.2585814E+00 ( -7.036eV)
-0.2664264E+00 ( -7.250eV)
-0.2868770E+00 ( -7.806eV)
-0.3075184E+00 ( -8.368eV)
-0.3161038E+00 ( -8.602eV)
-0.3374708E+00 ( -9.183eV)
-0.3686154E+00 ( -10.031eV)
-0.3891686E+00 ( -10.590eV)
-0.4068852E+00 ( -11.072eV)
-0.4096698E+00 ( -11.148eV)
-0.4256039E+00 ( -11.581eV)
-0.4266041E+00 ( -11.609eV)
-0.4311467E+00 ( -11.732eV)
-0.4340046E+00 ( -11.810eV)
-0.4375123E+00 ( -11.905eV)
-0.4422029E+00 ( -12.033eV)
-0.4493618E+00 ( -12.228eV)
-0.4708888E+00 ( -12.814eV)
-0.4916604E+00 ( -13.379eV)
-0.5028555E+00 ( -13.684eV)
-0.5668334E+00 ( -15.424eV)
-0.6172824E+00 ( -16.797eV)
-0.6367543E+00 ( -17.327eV)
-0.6643641E+00 ( -18.078eV)
-0.7409055E+00 ( -20.161eV)
-0.7510306E+00 ( -20.437eV)
-0.8133100E+00 ( -22.131eV)
-0.9530143E+00 ( -25.933eV)
-0.9601611E+00 ( -26.128eV)
-0.9675916E+00 ( -26.330eV)
-0.9730912E+00 ( -26.479eV)
-0.1143179E+01 ( -31.108eV)
-0.1150982E+01 ( -31.320eV)
-0.1151496E+01 ( -31.334eV)
Total PSPW energy : -0.1848205200E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0004, -0.0254, -0.0003 )
spin down ( -0.0004, -0.0254, -0.0003 )
total ( -0.0004, -0.0254, -0.0003 )
ionic ( -0.0034, -0.0333, -0.0068 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2795, -0.6937, -0.5859 ) au
|mu| = 0.9501 au, 2.4146 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.112418E+02
main loop : 0.146328E+04
epilogue : 0.212535E+01
total : 0.147665E+04
cputime/step: 0.256717E+02 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.147665E+04 0.259062E+02 100.0 %
i/o time : 0.309031E+01 0.542159E-01 0.2 %
FFTs : 0.138776E+04 0.243467E+02 94.0 %
dot products : 0.382451E+00 0.670967E-02 0.0 %
geodesic : 0.408326E+00 0.716361E-02 0.0 %
ffm_dgemm : 0.666137E-01 0.116866E-02 0.0 %
fmf_dgemm : 0.299648E+00 0.525698E-02 0.0 %
mmm_dgemm : 0.616684E-02 0.108190E-03 0.0 %
m_diagonalize : 0.771063E-02 0.135274E-03 0.0 %
exchange correlation : 0.606283E+00 0.106365E-01 0.0 %
local pseudopotentials : 0.618749E-02 0.108552E-03 0.0 %
non-local pseudopotentials : 0.462812E+00 0.811950E-02 0.0 %
structure factors : 0.169675E-01 0.297676E-03 0.0 %
phase factors : 0.788260E-04 0.138291E-05 0.0 %
masking and packing : 0.611575E+00 0.107294E-01 0.0 %
queue fft : 0.494301E+01 0.867195E-01 0.3 %
queue fft (serial) : 0.238074E+01 0.417674E-01 0.2 %
queue fft (message passing): 0.245446E+01 0.430607E-01 0.2 %
HFX potential : 0.145435E+04 0.255150E+02 98.5 %
non-local psp FFM : 0.230916E+00 0.405115E-02 0.0 %
non-local psp FMF : 0.205894E+00 0.361217E-02 0.0 %
non-local psp FFM A : 0.137293E-01 0.240866E-03 0.0 %
non-local psp FFM B : 0.172469E+00 0.302577E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 13:19:30 2022 <<<
Line search:
step= 1.00 grad=-1.1D-05 hess= 4.9D-06 energy= -184.820520 mode=downhill
new step= 1.14 predicted energy= -184.820520
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00452556 -1.26463580 -0.08983472
2 C 6.0000 -0.02138858 -2.01290278 -1.42444430
3 O 8.0000 0.04945038 -2.17573294 0.99453045
4 C 6.0000 -1.22148746 -0.37496954 0.01477281
5 N 7.0000 -2.48418438 -0.99688600 0.10508776
6 O 8.0000 -3.50569507 -0.33085999 0.04855596
7 O 8.0000 -2.51992440 -2.22519242 0.25015600
8 C 6.0000 -1.20491901 0.97615539 0.01905650
9 C 6.0000 -0.01038983 1.66735291 -0.00209776
10 N 7.0000 -0.00404143 3.07321311 -0.01512856
11 O 8.0000 -1.07635683 3.66707448 -0.01246791
12 O 8.0000 1.07488606 3.65465872 -0.03267946
13 C 6.0000 1.19121840 0.96301066 0.04109831
14 C 6.0000 1.22047666 -0.37772346 0.02414328
15 N 7.0000 2.51909207 -0.98389940 0.07695240
16 O 8.0000 2.61952491 -2.17226731 -0.16585272
17 O 8.0000 3.48145929 -0.28381319 0.35406281
18 H 1.0000 -0.96027374 -2.51831647 -1.54317472
19 H 1.0000 0.77237949 -2.73003401 -1.44859495
20 H 1.0000 0.10229663 -1.31967458 -2.23733843
21 H 1.0000 -0.78541371 -2.61419539 0.96928124
22 H 1.0000 -2.12481289 1.50784830 0.05869420
23 H 1.0000 2.10781354 1.49847374 0.09292654
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7710944225
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1190948291 -0.0004560456 0.0884030558
****************************************************
* *
* 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 Thu Mar 10 13:19:31 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 13:19:42 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205198E+03 -0.18265E-06 0.10456E-04
20 -0.1848205200E+03 -0.94867E-07 0.53375E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 13:32:07 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205200E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450947347E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357838950E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598302267E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069481440E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740367270E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300294670E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771325558E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667213755E+01 ( -0.14494E+00/electron)
V_Coul (planewave) : 0.1671567790E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672432973E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138962879E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177804656E+01
orbital energies:
-0.1077519E+00 ( -2.932eV)
-0.1761968E+00 ( -4.795eV)
-0.1825551E+00 ( -4.968eV)
-0.1865125E+00 ( -5.075eV)
-0.1924639E+00 ( -5.237eV)
-0.1936331E+00 ( -5.269eV)
-0.2043384E+00 ( -5.560eV)
-0.2062661E+00 ( -5.613eV)
-0.2085373E+00 ( -5.675eV)
-0.2103802E+00 ( -5.725eV)
-0.2155851E+00 ( -5.866eV)
-0.2214188E+00 ( -6.025eV)
-0.2585884E+00 ( -7.037eV)
-0.2664295E+00 ( -7.250eV)
-0.2868744E+00 ( -7.806eV)
-0.3075182E+00 ( -8.368eV)
-0.3161159E+00 ( -8.602eV)
-0.3374678E+00 ( -9.183eV)
-0.3686140E+00 ( -10.031eV)
-0.3891751E+00 ( -10.590eV)
-0.4068859E+00 ( -11.072eV)
-0.4096683E+00 ( -11.148eV)
-0.4256106E+00 ( -11.582eV)
-0.4265957E+00 ( -11.608eV)
-0.4311509E+00 ( -11.732eV)
-0.4340049E+00 ( -11.810eV)
-0.4375110E+00 ( -11.905eV)
-0.4421829E+00 ( -12.033eV)
-0.4493589E+00 ( -12.228eV)
-0.4708884E+00 ( -12.814eV)
-0.4916693E+00 ( -13.379eV)
-0.5028692E+00 ( -13.684eV)
-0.5668335E+00 ( -15.424eV)
-0.6172887E+00 ( -16.797eV)
-0.6367672E+00 ( -17.327eV)
-0.6643572E+00 ( -18.078eV)
-0.7409168E+00 ( -20.162eV)
-0.7510279E+00 ( -20.437eV)
-0.8133226E+00 ( -22.132eV)
-0.9530001E+00 ( -25.933eV)
-0.9601502E+00 ( -26.127eV)
-0.9675774E+00 ( -26.329eV)
-0.9730812E+00 ( -26.479eV)
-0.1143178E+01 ( -31.108eV)
-0.1150961E+01 ( -31.319eV)
-0.1151456E+01 ( -31.333eV)
Total PSPW energy : -0.1848205200E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0003, -0.0254, -0.0003 )
spin down ( -0.0003, -0.0254, -0.0003 )
total ( -0.0003, -0.0254, -0.0003 )
ionic ( -0.0034, -0.0333, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2796, -0.6928, -0.5860 ) au
|mu| = 0.9495 au, 2.4132 Debye
Translation force removed: ( 0.00001 0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000113 -0.000036 0.000025 )
2 C ( -0.000035 -0.000044 -0.000053 )
3 O ( -0.000293 0.000004 -0.000042 )
4 C ( -0.000078 0.000283 -0.000151 )
5 N ( 0.000123 0.000051 -0.000305 )
6 O ( 0.000154 0.000016 0.000261 )
7 O ( -0.000328 0.000212 0.000049 )
8 C ( -0.000053 -0.000517 0.000188 )
9 C ( 0.000113 0.000039 -0.000117 )
10 N ( 0.000073 0.000126 0.000092 )
11 O ( -0.000223 -0.000046 0.000014 )
12 O ( 0.000026 -0.000108 -0.000069 )
13 C ( 0.000216 0.000145 0.000059 )
14 C ( 0.000242 0.000103 -0.000096 )
15 N ( 0.000082 -0.000341 0.000197 )
16 O ( -0.000111 0.000190 0.000011 )
17 O ( 0.000119 -0.000127 -0.000137 )
18 H ( 0.000030 -0.000133 0.000087 )
19 H ( 0.000104 0.000154 0.000037 )
20 H ( -0.000221 -0.000001 0.000065 )
21 H ( 0.000142 0.000071 0.000069 )
22 H ( 0.000103 0.000078 0.000040 )
23 H ( 0.000040 0.000021 -0.000019 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.125795E-02
|F|/nion = 0.546936E-04
max|Fatom|= 0.552722E-03 ( 0.028eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.114792E+02
main loop : 0.744686E+03
epilogue : 0.218423E+01
total : 0.758349E+03
cputime/step: 0.256788E+02 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.758352E+03 0.261501E+02 100.0 %
i/o time : 0.337535E+01 0.116391E+00 0.4 %
FFTs : 0.706099E+03 0.243482E+02 93.1 %
dot products : 0.222467E+00 0.767127E-02 0.0 %
geodesic : 0.196076E+00 0.676126E-02 0.0 %
ffm_dgemm : 0.323726E-01 0.111630E-02 0.0 %
fmf_dgemm : 0.144580E+00 0.498550E-02 0.0 %
mmm_dgemm : 0.299475E-02 0.103267E-03 0.0 %
m_diagonalize : 0.383861E-02 0.132366E-03 0.0 %
exchange correlation : 0.309484E+00 0.106719E-01 0.0 %
local pseudopotentials : 0.245445E-01 0.846361E-03 0.0 %
non-local pseudopotentials : 0.269835E+00 0.930464E-02 0.0 %
structure factors : 0.958772E-02 0.330611E-03 0.0 %
phase factors : 0.690080E-04 0.237959E-05 0.0 %
masking and packing : 0.321981E+00 0.111028E-01 0.0 %
queue fft : 0.251813E+01 0.868320E-01 0.3 %
queue fft (serial) : 0.120912E+01 0.416937E-01 0.2 %
queue fft (message passing): 0.125375E+01 0.432326E-01 0.2 %
HFX potential : 0.740036E+03 0.255185E+02 97.6 %
non-local psp FFM : 0.117761E+00 0.406073E-02 0.0 %
non-local psp FMF : 0.104759E+00 0.361239E-02 0.0 %
non-local psp FFM A : 0.704261E-02 0.242848E-03 0.0 %
non-local psp FFM B : 0.878249E-01 0.302845E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 29
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 13:32:09 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -184.82052000 -6.2D-06 0.00046 0.00012 0.00260 0.00956 9478.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53028 0.00005
2 Stretch 1 3 1.41703 0.00004
3 Stretch 1 4 1.51841 -0.00012
4 Stretch 1 14 1.50935 -0.00026
5 Stretch 2 18 1.07287 -0.00001
6 Stretch 2 19 1.07001 0.00001
7 Stretch 2 20 1.07548 0.00006
8 Stretch 3 21 0.94334 0.00015
9 Stretch 4 5 1.41044 0.00001
10 Stretch 4 8 1.35123 0.00046
11 Stretch 5 6 1.22077 0.00014
12 Stretch 5 7 1.23736 0.00017
13 Stretch 8 9 1.38025 -0.00001
14 Stretch 8 22 1.06324 0.00003
15 Stretch 9 10 1.40593 0.00005
16 Stretch 9 13 1.39349 -0.00016
17 Stretch 10 11 1.22578 -0.00022
18 Stretch 10 12 1.22575 0.00008
19 Stretch 13 14 1.34116 -0.00015
20 Stretch 13 23 1.06280 -0.00002
21 Stretch 14 15 1.43410 -0.00015
22 Stretch 15 16 1.21707 0.00022
23 Stretch 15 17 1.22191 0.00000
24 Bend 1 2 18 109.97953 -0.00002
25 Bend 1 2 19 109.56258 0.00008
26 Bend 1 2 20 110.00292 0.00001
27 Bend 1 3 21 104.49580 -0.00004
28 Bend 1 4 5 117.96373 -0.00035
29 Bend 1 4 8 125.18316 -0.00002
30 Bend 1 14 13 124.80634 0.00011
31 Bend 1 14 15 118.94093 0.00018
32 Bend 2 1 3 110.70375 0.00001
33 Bend 2 1 4 109.44554 -0.00002
34 Bend 2 1 14 111.52012 0.00001
35 Bend 3 1 4 110.46317 0.00002
36 Bend 3 1 14 107.12670 0.00000
37 Bend 4 1 14 107.51659 -0.00001
38 Bend 4 5 6 120.37078 0.00016
39 Bend 4 5 7 118.10427 -0.00028
40 Bend 4 8 9 120.75037 -0.00026
41 Bend 4 8 22 119.31031 0.00009
42 Bend 5 4 8 116.85132 0.00036
43 Bend 6 5 7 121.52349 0.00012
44 Bend 8 9 10 120.31800 0.00032
45 Bend 8 9 13 119.51667 -0.00008
46 Bend 9 8 22 119.92812 0.00017
47 Bend 9 10 11 118.71676 0.00013
48 Bend 9 10 12 118.58355 -0.00002
49 Bend 9 13 14 121.58140 0.00025
50 Bend 9 13 23 119.37529 -0.00011
51 Bend 10 9 13 120.12030 -0.00024
52 Bend 11 10 12 122.69933 -0.00011
53 Bend 13 14 15 116.22149 -0.00030
54 Bend 14 13 23 119.04279 -0.00014
55 Bend 14 15 16 118.69176 0.00013
56 Bend 14 15 17 118.64370 -0.00015
57 Bend 16 15 17 122.66214 0.00002
58 Bend 18 2 19 109.32734 -0.00003
59 Bend 18 2 20 108.70204 0.00000
60 Bend 19 2 20 109.24605 -0.00004
61 Torsion 1 4 5 6 -172.22937 0.00012
62 Torsion 1 4 5 7 8.20416 -0.00001
63 Torsion 1 4 8 9 -3.57689 -0.00004
64 Torsion 1 4 8 22 177.64145 -0.00001
65 Torsion 1 14 13 9 2.24063 -0.00002
66 Torsion 1 14 13 23 -178.02325 0.00000
67 Torsion 1 14 15 16 10.56142 -0.00001
68 Torsion 1 14 15 17 -169.98719 0.00005
69 Torsion 2 1 3 21 -66.98381 0.00001
70 Torsion 2 1 4 5 66.58064 0.00002
71 Torsion 2 1 4 8 -112.91544 0.00004
72 Torsion 2 1 14 13 112.31954 -0.00003
73 Torsion 2 1 14 15 -65.56673 -0.00001
74 Torsion 3 1 2 18 69.26438 0.00006
75 Torsion 3 1 2 19 -50.92934 0.00006
76 Torsion 3 1 2 20 -171.03740 0.00005
77 Torsion 3 1 4 5 -55.55433 0.00002
78 Torsion 3 1 4 8 124.94959 0.00003
79 Torsion 3 1 14 13 -126.40381 -0.00002
80 Torsion 3 1 14 15 55.70992 0.00000
81 Torsion 4 1 2 18 -52.72635 0.00005
82 Torsion 4 1 2 19 -172.92007 0.00005
83 Torsion 4 1 2 20 66.97187 0.00004
84 Torsion 4 1 3 21 54.40849 0.00000
85 Torsion 4 1 14 13 -7.66136 -0.00001
86 Torsion 4 1 14 15 174.45237 0.00001
87 Torsion 4 8 9 10 179.16442 0.00003
88 Torsion 4 8 9 13 -3.27317 0.00003
89 Torsion 5 4 1 14 -172.12986 0.00002
90 Torsion 5 4 8 9 176.92198 -0.00003
91 Torsion 5 4 8 22 -1.85967 0.00000
92 Torsion 6 5 4 8 7.30900 0.00011
93 Torsion 7 5 4 8 -172.25748 -0.00002
94 Torsion 8 4 1 14 8.37406 0.00003
95 Torsion 8 9 10 11 -0.27400 0.00000
96 Torsion 8 9 10 12 179.93819 -0.00003
97 Torsion 8 9 13 14 3.95945 0.00002
98 Torsion 8 9 13 23 -175.77582 -0.00001
99 Torsion 9 13 14 15 -179.82130 -0.00003
100 Torsion 10 9 8 22 -2.06142 -0.00000
101 Torsion 10 9 13 14 -178.47324 0.00003
102 Torsion 10 9 13 23 1.79150 0.00001
103 Torsion 11 10 9 13 -177.82164 -0.00001
104 Torsion 12 10 9 13 2.39055 -0.00004
105 Torsion 13 9 8 22 175.50099 0.00000
106 Torsion 13 14 15 16 -167.50402 0.00000
107 Torsion 13 14 15 17 11.94738 0.00006
108 Torsion 14 1 2 18 -171.56342 0.00008
109 Torsion 14 1 2 19 68.24286 0.00007
110 Torsion 14 1 2 20 -51.86520 0.00007
111 Torsion 14 1 3 21 171.22584 -0.00000
112 Torsion 15 14 13 23 -0.08518 -0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 13:32:09 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 13:32:20 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848204798E+03 -0.17592E-04 0.11306E-02
20 -0.1848205226E+03 -0.61537E-06 0.23440E-05
30 -0.1848205242E+03 -0.81989E-07 0.35770E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 13:58:26 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205242E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450937108E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357465051E+03 ( 0.18168E+02/electron)
exc-corr energy : -0.3598242898E+02 ( -0.78223E+00/electron)
HF exchange energy : -0.1069459564E+02 ( -0.23249E+00/electron)
ion-ion energy : 0.6739996448E+03 ( 0.29304E+02/ion)
kinetic (planewave) : 0.1300260296E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771249065E+04 ( -0.38505E+02/electron)
V_nl (planewave) : -0.6666613685E+01 ( -0.14493E+00/electron)
V_Coul (planewave) : 0.1671493010E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672354054E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138919128E+02 ( -0.46498E+00/electron)
Virial Coefficient : -0.1177811934E+01
orbital energies:
-0.1077695E+00 ( -2.933eV)
-0.1762437E+00 ( -4.796eV)
-0.1825861E+00 ( -4.968eV)
-0.1865423E+00 ( -5.076eV)
-0.1924886E+00 ( -5.238eV)
-0.1935820E+00 ( -5.268eV)
-0.2043771E+00 ( -5.561eV)
-0.2062840E+00 ( -5.613eV)
-0.2085467E+00 ( -5.675eV)
-0.2103963E+00 ( -5.725eV)
-0.2155008E+00 ( -5.864eV)
-0.2214325E+00 ( -6.026eV)
-0.2586112E+00 ( -7.037eV)
-0.2664184E+00 ( -7.250eV)
-0.2869300E+00 ( -7.808eV)
-0.3075501E+00 ( -8.369eV)
-0.3161303E+00 ( -8.602eV)
-0.3375052E+00 ( -9.184eV)
-0.3686665E+00 ( -10.032eV)
-0.3891214E+00 ( -10.589eV)
-0.4068929E+00 ( -11.072eV)
-0.4097054E+00 ( -11.149eV)
-0.4256084E+00 ( -11.581eV)
-0.4265939E+00 ( -11.608eV)
-0.4312401E+00 ( -11.735eV)
-0.4339353E+00 ( -11.808eV)
-0.4374730E+00 ( -11.904eV)
-0.4421065E+00 ( -12.030eV)
-0.4494093E+00 ( -12.229eV)
-0.4708916E+00 ( -12.814eV)
-0.4917254E+00 ( -13.381eV)
-0.5028222E+00 ( -13.683eV)
-0.5668187E+00 ( -15.424eV)
-0.6173527E+00 ( -16.799eV)
-0.6367325E+00 ( -17.327eV)
-0.6643774E+00 ( -18.079eV)
-0.7408929E+00 ( -20.161eV)
-0.7510477E+00 ( -20.437eV)
-0.8133331E+00 ( -22.132eV)
-0.9531210E+00 ( -25.936eV)
-0.9600440E+00 ( -26.124eV)
-0.9675818E+00 ( -26.329eV)
-0.9729850E+00 ( -26.476eV)
-0.1143000E+01 ( -31.103eV)
-0.1150981E+01 ( -31.320eV)
-0.1151331E+01 ( -31.330eV)
Total PSPW energy : -0.1848205242E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0009, -0.0256, -0.0004 )
spin down ( -0.0009, -0.0256, -0.0004 )
total ( -0.0009, -0.0256, -0.0004 )
ionic ( -0.0039, -0.0335, -0.0068 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2732, -0.6930, -0.5846 ) au
|mu| = 0.9469 au, 2.4067 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.112398E+02
main loop : 0.156604E+04
epilogue : 0.201576E+01
total : 0.157930E+04
cputime/step: 0.256728E+02 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.157930E+04 0.258902E+02 100.0 %
i/o time : 0.299115E+01 0.490353E-01 0.2 %
FFTs : 0.148535E+04 0.243501E+02 94.1 %
dot products : 0.412533E+00 0.676283E-02 0.0 %
geodesic : 0.442538E+00 0.725472E-02 0.0 %
ffm_dgemm : 0.729366E-01 0.119568E-02 0.0 %
fmf_dgemm : 0.324013E+00 0.531169E-02 0.0 %
mmm_dgemm : 0.670776E-02 0.109963E-03 0.0 %
m_diagonalize : 0.826393E-02 0.135474E-03 0.0 %
exchange correlation : 0.669827E+00 0.109808E-01 0.0 %
local pseudopotentials : 0.620241E-02 0.101679E-03 0.0 %
non-local pseudopotentials : 0.497023E+00 0.814792E-02 0.0 %
structure factors : 0.182898E-01 0.299832E-03 0.0 %
phase factors : 0.688340E-04 0.112843E-05 0.0 %
masking and packing : 0.656669E+00 0.107651E-01 0.0 %
queue fft : 0.529886E+01 0.868666E-01 0.3 %
queue fft (serial) : 0.255100E+01 0.418196E-01 0.2 %
queue fft (message passing): 0.263212E+01 0.431495E-01 0.2 %
HFX potential : 0.155646E+04 0.255157E+02 98.6 %
non-local psp FFM : 0.247770E+00 0.406180E-02 0.0 %
non-local psp FMF : 0.220917E+00 0.362159E-02 0.0 %
non-local psp FFM A : 0.149417E-01 0.244947E-03 0.0 %
non-local psp FFM B : 0.184760E+00 0.302885E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 61
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 13:58:28 2022 <<<
Line search:
step= 1.00 grad=-1.0D-05 hess= 6.0D-06 energy= -184.820524 mode=downhill
new step= 0.85 predicted energy= -184.820524
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00517283 -1.26459962 -0.08973438
2 C 6.0000 -0.02095190 -2.01265360 -1.42445705
3 O 8.0000 0.04972440 -2.17557935 0.99449823
4 C 6.0000 -1.22084308 -0.37490532 0.01405032
5 N 7.0000 -2.48404568 -0.99568080 0.10516456
6 O 8.0000 -3.50514587 -0.32866564 0.04919518
7 O 8.0000 -2.52139368 -2.22396943 0.24995240
8 C 6.0000 -1.20400916 0.97592864 0.01885530
9 C 6.0000 -0.00973673 1.66737229 -0.00223210
10 N 7.0000 -0.00566671 3.07342791 -0.01534049
11 O 8.0000 -1.07955591 3.66504626 -0.01267232
12 O 8.0000 1.07206702 3.65725182 -0.03333791
13 C 6.0000 1.19222507 0.96328618 0.04156855
14 C 6.0000 1.22140948 -0.37763973 0.02391994
15 N 7.0000 2.51936986 -0.98554922 0.07726816
16 O 8.0000 2.61770188 -2.17403095 -0.16594816
17 O 8.0000 3.48313111 -0.28731209 0.35420591
18 H 1.0000 -0.95918048 -2.51975000 -1.54215520
19 H 1.0000 0.77405075 -2.72833387 -1.44949192
20 H 1.0000 0.10031362 -1.31904015 -2.23729387
21 H 1.0000 -0.78499088 -2.61393233 0.96922836
22 H 1.0000 -2.12411789 1.50713772 0.05843597
23 H 1.0000 2.10870760 1.49887528 0.09402527
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7100625388
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0646581938 -0.0132281733 0.0781670769
****************************************************
* *
* 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 Thu Mar 10 13:58:29 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 13:58:40 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205233E+03 -0.42965E-06 0.26574E-04
20 -0.1848205242E+03 -0.80628E-07 0.33983E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 14:13:40 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205242E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450933523E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357522476E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598252649E+02 ( -0.78223E+00/electron)
HF exchange energy : -0.1069463158E+02 ( -0.23249E+00/electron)
ion-ion energy : 0.6740052837E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300266110E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771260780E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6666728296E+01 ( -0.14493E+00/electron)
V_Coul (planewave) : 0.1671504495E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672366981E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138926317E+02 ( -0.46498E+00/electron)
Virial Coefficient : -0.1177810310E+01
orbital energies:
-0.1077648E+00 ( -2.932eV)
-0.1762415E+00 ( -4.796eV)
-0.1825793E+00 ( -4.968eV)
-0.1865385E+00 ( -5.076eV)
-0.1924842E+00 ( -5.238eV)
-0.1935892E+00 ( -5.268eV)
-0.2043690E+00 ( -5.561eV)
-0.2062788E+00 ( -5.613eV)
-0.2085444E+00 ( -5.675eV)
-0.2103957E+00 ( -5.725eV)
-0.2155128E+00 ( -5.864eV)
-0.2214303E+00 ( -6.025eV)
-0.2586058E+00 ( -7.037eV)
-0.2664218E+00 ( -7.250eV)
-0.2869196E+00 ( -7.808eV)
-0.3075482E+00 ( -8.369eV)
-0.3161267E+00 ( -8.602eV)
-0.3375006E+00 ( -9.184eV)
-0.3686581E+00 ( -10.032eV)
-0.3891313E+00 ( -10.589eV)
-0.4068904E+00 ( -11.072eV)
-0.4097014E+00 ( -11.149eV)
-0.4256063E+00 ( -11.581eV)
-0.4265935E+00 ( -11.608eV)
-0.4312231E+00 ( -11.734eV)
-0.4339430E+00 ( -11.808eV)
-0.4374783E+00 ( -11.904eV)
-0.4421191E+00 ( -12.031eV)
-0.4494002E+00 ( -12.229eV)
-0.4708896E+00 ( -12.814eV)
-0.4917170E+00 ( -13.380eV)
-0.5028292E+00 ( -13.683eV)
-0.5668224E+00 ( -15.424eV)
-0.6173386E+00 ( -16.799eV)
-0.6367361E+00 ( -17.327eV)
-0.6643755E+00 ( -18.079eV)
-0.7408934E+00 ( -20.161eV)
-0.7510437E+00 ( -20.437eV)
-0.8133284E+00 ( -22.132eV)
-0.9531065E+00 ( -25.936eV)
-0.9600572E+00 ( -26.125eV)
-0.9675811E+00 ( -26.329eV)
-0.9730008E+00 ( -26.477eV)
-0.1143024E+01 ( -31.104eV)
-0.1150980E+01 ( -31.320eV)
-0.1151348E+01 ( -31.330eV)
Total PSPW energy : -0.1848205242E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0008, -0.0255, -0.0004 )
spin down ( -0.0008, -0.0255, -0.0004 )
total ( -0.0008, -0.0255, -0.0004 )
ionic ( -0.0038, -0.0334, -0.0068 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2748, -0.6933, -0.5849 ) au
|mu| = 0.9478 au, 2.4088 Debye
Translation force removed: ( 0.00004 0.00002 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000034 0.000048 -0.000203 )
2 C ( -0.000123 -0.000127 -0.000030 )
3 O ( -0.000160 0.000090 -0.000014 )
4 C ( -0.000145 0.000225 0.000018 )
5 N ( -0.000132 0.000040 -0.000389 )
6 O ( 0.000269 -0.000152 0.000239 )
7 O ( -0.000045 0.000198 0.000130 )
8 C ( -0.000083 -0.000378 0.000112 )
9 C ( 0.000110 0.000194 -0.000041 )
10 N ( -0.000121 0.000211 0.000083 )
11 O ( 0.000192 -0.000201 0.000019 )
12 O ( -0.000083 -0.000289 -0.000021 )
13 C ( 0.000194 0.000077 0.000019 )
14 C ( 0.000195 0.000091 0.000008 )
15 N ( 0.000055 -0.000330 0.000009 )
16 O ( -0.000041 0.000257 0.000015 )
17 O ( -0.000095 0.000033 -0.000048 )
18 H ( 0.000043 -0.000134 0.000121 )
19 H ( 0.000065 0.000190 -0.000050 )
20 H ( -0.000272 0.000055 0.000022 )
21 H ( -0.000032 0.000004 0.000057 )
22 H ( 0.000107 0.000133 0.000039 )
23 H ( 0.000071 0.000034 0.000010 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.122123E-02
|F|/nion = 0.530971E-04
max|Fatom|= 0.412926E-03 ( 0.021eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.116055E+02
main loop : 0.899563E+03
epilogue : 0.212971E+01
total : 0.913298E+03
cputime/step: 0.257018E+02 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.913300E+03 0.260943E+02 100.0 %
i/o time : 0.343755E+01 0.982157E-01 0.4 %
FFTs : 0.852794E+03 0.243655E+02 93.4 %
dot products : 0.270454E+00 0.772726E-02 0.0 %
geodesic : 0.245049E+00 0.700140E-02 0.0 %
ffm_dgemm : 0.407001E-01 0.116286E-02 0.0 %
fmf_dgemm : 0.179587E+00 0.513106E-02 0.0 %
mmm_dgemm : 0.376825E-02 0.107664E-03 0.0 %
m_diagonalize : 0.472799E-02 0.135085E-03 0.0 %
exchange correlation : 0.371928E+00 0.106265E-01 0.0 %
local pseudopotentials : 0.253327E-01 0.723792E-03 0.0 %
non-local pseudopotentials : 0.322434E+00 0.921239E-02 0.0 %
structure factors : 0.113080E-01 0.323086E-03 0.0 %
phase factors : 0.625800E-04 0.178800E-05 0.0 %
masking and packing : 0.380034E+00 0.108581E-01 0.0 %
queue fft : 0.303407E+01 0.866877E-01 0.3 %
queue fft (serial) : 0.146062E+01 0.417321E-01 0.2 %
queue fft (message passing): 0.150716E+01 0.430618E-01 0.2 %
HFX potential : 0.893972E+03 0.255421E+02 97.9 %
non-local psp FFM : 0.144866E+00 0.413903E-02 0.0 %
non-local psp FMF : 0.127468E+00 0.364195E-02 0.0 %
non-local psp FFM A : 0.843239E-02 0.240925E-03 0.0 %
non-local psp FFM B : 0.106819E+00 0.305198E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 35
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 14:13:42 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -184.82052417 -4.2D-06 0.00033 0.00008 0.00217 0.00661 11971.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53028 0.00002
2 Stretch 1 3 1.41684 0.00002
3 Stretch 1 4 1.51837 0.00004
4 Stretch 1 14 1.50958 -0.00022
5 Stretch 2 18 1.07297 0.00001
6 Stretch 2 19 1.06998 0.00005
7 Stretch 2 20 1.07541 0.00002
8 Stretch 3 21 0.94316 -0.00003
9 Stretch 4 5 1.41044 0.00010
10 Stretch 4 8 1.35095 0.00021
11 Stretch 5 6 1.22094 0.00033
12 Stretch 5 7 1.23736 0.00016
13 Stretch 8 9 1.38015 -0.00011
14 Stretch 8 22 1.06318 0.00003
15 Stretch 9 10 1.40612 0.00031
16 Stretch 9 13 1.39369 0.00003
17 Stretch 10 11 1.22607 0.00025
18 Stretch 10 12 1.22584 0.00024
19 Stretch 13 14 1.34136 0.00010
20 Stretch 13 23 1.06280 -0.00007
21 Stretch 14 15 1.43426 0.00006
22 Stretch 15 16 1.21709 0.00027
23 Stretch 15 17 1.22191 0.00005
24 Bend 1 2 18 109.97629 0.00001
25 Bend 1 2 19 109.55380 0.00003
26 Bend 1 2 20 110.00105 0.00001
27 Bend 1 3 21 104.50718 -0.00003
28 Bend 1 4 5 118.01383 0.00000
29 Bend 1 4 8 125.17576 0.00003
30 Bend 1 14 13 124.80767 0.00001
31 Bend 1 14 15 118.87359 -0.00004
32 Bend 2 1 3 110.71308 -0.00001
33 Bend 2 1 4 109.40650 0.00003
34 Bend 2 1 14 111.50841 -0.00008
35 Bend 3 1 4 110.47706 0.00002
36 Bend 3 1 14 107.14724 0.00004
37 Bend 4 1 14 107.52509 -0.00001
38 Bend 4 5 6 120.37183 -0.00001
39 Bend 4 5 7 118.13138 -0.00002
40 Bend 4 8 9 120.77555 -0.00007
41 Bend 4 8 22 119.27150 -0.00004
42 Bend 5 4 8 116.80926 -0.00004
43 Bend 6 5 7 121.49547 0.00003
44 Bend 8 9 10 120.23935 0.00005
45 Bend 8 9 13 119.51818 -0.00009
46 Bend 9 8 22 119.94223 0.00011
47 Bend 9 10 11 118.68228 0.00001
48 Bend 9 10 12 118.61510 0.00012
49 Bend 9 13 14 121.55949 0.00013
50 Bend 9 13 23 119.38401 -0.00006
51 Bend 10 9 13 120.19661 0.00003
52 Bend 11 10 12 122.70219 -0.00013
53 Bend 13 14 15 116.28984 0.00003
54 Bend 14 13 23 119.05607 -0.00007
55 Bend 14 15 16 118.65715 -0.00004
56 Bend 14 15 17 118.68597 0.00008
57 Bend 16 15 17 122.65406 -0.00004
58 Bend 18 2 19 109.33061 -0.00002
59 Bend 18 2 20 108.69386 -0.00001
60 Bend 19 2 20 109.26507 -0.00003
61 Torsion 1 4 5 6 -172.29557 0.00010
62 Torsion 1 4 5 7 8.11733 -0.00006
63 Torsion 1 4 8 9 -3.51243 0.00001
64 Torsion 1 4 8 22 177.67892 0.00000
65 Torsion 1 14 13 9 2.15809 -0.00000
66 Torsion 1 14 13 23 -178.08219 0.00001
67 Torsion 1 14 15 16 10.61657 -0.00001
68 Torsion 1 14 15 17 -169.97793 -0.00001
69 Torsion 2 1 3 21 -66.96892 -0.00003
70 Torsion 2 1 4 5 66.64038 0.00006
71 Torsion 2 1 4 8 -112.95643 0.00007
72 Torsion 2 1 14 13 112.35116 -0.00000
73 Torsion 2 1 14 15 -65.61677 0.00003
74 Torsion 3 1 2 18 69.12366 0.00008
75 Torsion 3 1 2 19 -51.06656 0.00008
76 Torsion 3 1 2 20 -171.19141 0.00009
77 Torsion 3 1 4 5 -55.48943 0.00003
78 Torsion 3 1 4 8 124.91375 0.00005
79 Torsion 3 1 14 13 -126.35440 -0.00003
80 Torsion 3 1 14 15 55.67767 0.00000
81 Torsion 4 1 2 18 -52.86454 0.00004
82 Torsion 4 1 2 19 -173.05477 0.00004
83 Torsion 4 1 2 20 66.82039 0.00005
84 Torsion 4 1 3 21 54.38971 0.00002
85 Torsion 4 1 14 13 -7.58032 0.00001
86 Torsion 4 1 14 15 174.45174 0.00004
87 Torsion 4 8 9 10 179.13339 -0.00000
88 Torsion 4 8 9 13 -3.32474 0.00001
89 Torsion 5 4 1 14 -172.10192 -0.00002
90 Torsion 5 4 8 9 176.88639 0.00002
91 Torsion 5 4 8 22 -1.92226 0.00002
92 Torsion 6 5 4 8 7.33518 0.00008
93 Torsion 7 5 4 8 -172.25192 -0.00007
94 Torsion 8 4 1 14 8.30126 -0.00001
95 Torsion 8 9 10 11 -0.26762 0.00001
96 Torsion 8 9 10 12 179.96490 -0.00001
97 Torsion 8 9 13 14 4.01908 -0.00000
98 Torsion 8 9 13 23 -175.73987 -0.00002
99 Torsion 9 13 14 15 -179.82664 -0.00003
100 Torsion 10 9 8 22 -2.06591 0.00000
101 Torsion 10 9 13 14 -178.43798 0.00001
102 Torsion 10 9 13 23 1.80307 -0.00000
103 Torsion 11 10 9 13 -177.79272 0.00000
104 Torsion 12 10 9 13 2.43981 -0.00002
105 Torsion 13 9 8 22 175.47596 0.00002
106 Torsion 13 14 15 16 -167.52253 0.00001
107 Torsion 13 14 15 17 11.88297 0.00001
108 Torsion 14 1 2 18 -171.67976 0.00009
109 Torsion 14 1 2 19 68.13002 0.00008
110 Torsion 14 1 2 20 -51.99483 0.00009
111 Torsion 14 1 3 21 171.23642 0.00004
112 Torsion 15 14 13 23 -0.06692 -0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 14:13:42 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 14:13:53 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848204782E+03 -0.19063E-04 0.93184E-03
20 -0.1848205261E+03 -0.78158E-06 0.24089E-05
30 -0.1848205284E+03 -0.80708E-07 0.91670E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 14:42:09 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205284E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4451008961E+02 ( -0.96761E+00/electron)
hartree energy : 0.8357840842E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598327504E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069491349E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740373531E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300312196E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771327084E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667912361E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671568168E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672465385E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138982699E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177805474E+01
orbital energies:
-0.1077042E+00 ( -2.931eV)
-0.1762642E+00 ( -4.796eV)
-0.1826448E+00 ( -4.970eV)
-0.1865604E+00 ( -5.077eV)
-0.1924645E+00 ( -5.237eV)
-0.1934978E+00 ( -5.265eV)
-0.2043711E+00 ( -5.561eV)
-0.2063198E+00 ( -5.614eV)
-0.2085227E+00 ( -5.674eV)
-0.2104112E+00 ( -5.726eV)
-0.2154204E+00 ( -5.862eV)
-0.2214165E+00 ( -6.025eV)
-0.2586044E+00 ( -7.037eV)
-0.2663389E+00 ( -7.248eV)
-0.2869649E+00 ( -7.809eV)
-0.3075955E+00 ( -8.370eV)
-0.3161070E+00 ( -8.602eV)
-0.3375329E+00 ( -9.185eV)
-0.3686440E+00 ( -10.031eV)
-0.3890793E+00 ( -10.587eV)
-0.4069324E+00 ( -11.073eV)
-0.4097210E+00 ( -11.149eV)
-0.4255808E+00 ( -11.581eV)
-0.4266256E+00 ( -11.609eV)
-0.4312560E+00 ( -11.735eV)
-0.4339862E+00 ( -11.809eV)
-0.4374858E+00 ( -11.905eV)
-0.4421279E+00 ( -12.031eV)
-0.4494658E+00 ( -12.231eV)
-0.4709064E+00 ( -12.814eV)
-0.4917100E+00 ( -13.380eV)
-0.5027585E+00 ( -13.681eV)
-0.5667469E+00 ( -15.422eV)
-0.6173570E+00 ( -16.799eV)
-0.6366616E+00 ( -17.325eV)
-0.6643829E+00 ( -18.079eV)
-0.7408125E+00 ( -20.159eV)
-0.7510764E+00 ( -20.438eV)
-0.8132813E+00 ( -22.131eV)
-0.9532528E+00 ( -25.940eV)
-0.9601903E+00 ( -26.128eV)
-0.9676990E+00 ( -26.333eV)
-0.9729979E+00 ( -26.477eV)
-0.1143051E+01 ( -31.104eV)
-0.1151101E+01 ( -31.323eV)
-0.1151414E+01 ( -31.332eV)
Total PSPW energy : -0.1848205284E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0010, -0.0257, -0.0002 )
spin down ( -0.0010, -0.0257, -0.0002 )
total ( -0.0010, -0.0257, -0.0002 )
ionic ( -0.0039, -0.0336, -0.0066 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2694, -0.6928, -0.5853 ) au
|mu| = 0.9461 au, 2.4047 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.112428E+02
main loop : 0.169574E+04
epilogue : 0.214832E+01
total : 0.170913E+04
cputime/step: 0.256930E+02 ( 66 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.170913E+04 0.258959E+02 100.0 %
i/o time : 0.311567E+01 0.472071E-01 0.2 %
FFTs : 0.160839E+04 0.243696E+02 94.1 %
dot products : 0.445586E+00 0.675131E-02 0.0 %
geodesic : 0.475462E+00 0.720397E-02 0.0 %
ffm_dgemm : 0.768666E-01 0.116465E-02 0.0 %
fmf_dgemm : 0.349829E+00 0.530045E-02 0.0 %
mmm_dgemm : 0.720888E-02 0.109225E-03 0.0 %
m_diagonalize : 0.878394E-02 0.133090E-03 0.0 %
exchange correlation : 0.701397E+00 0.106272E-01 0.0 %
local pseudopotentials : 0.621937E-02 0.942328E-04 0.0 %
non-local pseudopotentials : 0.540463E+00 0.818883E-02 0.0 %
structure factors : 0.198540E-01 0.300818E-03 0.0 %
phase factors : 0.752670E-04 0.114041E-05 0.0 %
masking and packing : 0.707973E+00 0.107269E-01 0.0 %
queue fft : 0.572812E+01 0.867897E-01 0.3 %
queue fft (serial) : 0.276091E+01 0.418320E-01 0.2 %
queue fft (message passing): 0.284219E+01 0.430635E-01 0.2 %
HFX potential : 0.168541E+04 0.255365E+02 98.6 %
non-local psp FFM : 0.269523E+00 0.408369E-02 0.0 %
non-local psp FMF : 0.240297E+00 0.364086E-02 0.0 %
non-local psp FFM A : 0.160730E-01 0.243531E-03 0.0 %
non-local psp FFM B : 0.200394E+00 0.303628E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 66
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 14:42:11 2022 <<<
Line search:
step= 1.00 grad=-1.2D-05 hess= 8.2D-06 energy= -184.820528 mode=downhill
new step= 0.76 predicted energy= -184.820529
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00577555 -1.26451139 -0.09036477
2 C 6.0000 -0.02177255 -2.01258887 -1.42508836
3 O 8.0000 0.04987898 -2.17487985 0.99393526
4 C 6.0000 -1.22025678 -0.37486664 0.01210534
5 N 7.0000 -2.48365837 -0.99474901 0.10482956
6 O 8.0000 -3.50443597 -0.32721701 0.05089378
7 O 8.0000 -2.52220174 -2.22281007 0.25049210
8 C 6.0000 -1.20276807 0.97552044 0.01784447
9 C 6.0000 -0.00861435 1.66707243 -0.00266063
10 N 7.0000 -0.00682873 3.07302953 -0.01553251
11 O 8.0000 -1.08204846 3.66228166 -0.01314648
12 O 8.0000 1.06996996 3.65828306 -0.03371956
13 C 6.0000 1.19384460 0.96360610 0.04249005
14 C 6.0000 1.22259234 -0.37741719 0.02326981
15 N 7.0000 2.51999228 -0.98650082 0.07840307
16 O 8.0000 2.61754403 -2.17477417 -0.16524895
17 O 8.0000 3.48383197 -0.28889900 0.35640926
18 H 1.0000 -0.95880000 -2.52289047 -1.53972141
19 H 1.0000 0.77549416 -2.72548767 -1.45243966
20 H 1.0000 0.09411324 -1.31837473 -2.23807259
21 H 1.0000 -0.78479845 -2.61303232 0.96905671
22 H 1.0000 -2.12287208 1.50655254 0.05729806
23 H 1.0000 2.11025412 1.49933746 0.09667216
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7551077192
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0624397793 -0.0277242139 0.0929612730
****************************************************
* *
* 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 Thu Mar 10 14:42:11 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 14:42:23 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205257E+03 -0.11486E-05 0.54372E-04
20 -0.1848205286E+03 -0.39891E-07 0.13977E-06
30 -0.1848205286E+03 -0.28556E-07 0.78040E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 15:03:20 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205286E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450992554E+02 ( -0.96761E+00/electron)
hartree energy : 0.8357763060E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598309945E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069484752E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740295319E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300301158E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771310911E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667624243E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671552612E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672442299E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138969504E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177806736E+01
orbital energies:
-0.1077191E+00 ( -2.931eV)
-0.1762621E+00 ( -4.796eV)
-0.1826226E+00 ( -4.969eV)
-0.1865575E+00 ( -5.077eV)
-0.1924715E+00 ( -5.237eV)
-0.1935213E+00 ( -5.266eV)
-0.2043712E+00 ( -5.561eV)
-0.2063057E+00 ( -5.614eV)
-0.2085248E+00 ( -5.674eV)
-0.2104055E+00 ( -5.725eV)
-0.2154447E+00 ( -5.863eV)
-0.2214204E+00 ( -6.025eV)
-0.2586063E+00 ( -7.037eV)
-0.2663613E+00 ( -7.248eV)
-0.2869548E+00 ( -7.808eV)
-0.3075843E+00 ( -8.370eV)
-0.3161126E+00 ( -8.602eV)
-0.3375262E+00 ( -9.185eV)
-0.3686473E+00 ( -10.031eV)
-0.3890932E+00 ( -10.588eV)
-0.4069189E+00 ( -11.073eV)
-0.4097172E+00 ( -11.149eV)
-0.4255866E+00 ( -11.581eV)
-0.4266200E+00 ( -11.609eV)
-0.4312498E+00 ( -11.735eV)
-0.4339718E+00 ( -11.809eV)
-0.4374830E+00 ( -11.905eV)
-0.4421287E+00 ( -12.031eV)
-0.4494513E+00 ( -12.230eV)
-0.4709004E+00 ( -12.814eV)
-0.4917112E+00 ( -13.380eV)
-0.5027780E+00 ( -13.681eV)
-0.5667664E+00 ( -15.423eV)
-0.6173538E+00 ( -16.799eV)
-0.6366797E+00 ( -17.325eV)
-0.6643803E+00 ( -18.079eV)
-0.7408302E+00 ( -20.159eV)
-0.7510715E+00 ( -20.438eV)
-0.8132945E+00 ( -22.131eV)
-0.9532235E+00 ( -25.939eV)
-0.9601513E+00 ( -26.127eV)
-0.9676712E+00 ( -26.332eV)
-0.9730017E+00 ( -26.477eV)
-0.1143037E+01 ( -31.104eV)
-0.1151073E+01 ( -31.323eV)
-0.1151399E+01 ( -31.331eV)
Total PSPW energy : -0.1848205286E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0009, -0.0257, -0.0002 )
spin down ( -0.0009, -0.0257, -0.0002 )
total ( -0.0009, -0.0257, -0.0002 )
ionic ( -0.0039, -0.0336, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2706, -0.6931, -0.5852 ) au
|mu| = 0.9466 au, 2.4059 Debye
Translation force removed: ( 0.00002 0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000068 0.000219 -0.000534 )
2 C ( -0.000061 -0.000168 0.000081 )
3 O ( 0.000054 0.000057 0.000115 )
4 C ( -0.000041 0.000073 0.000253 )
5 N ( -0.000280 -0.000065 -0.000201 )
6 O ( 0.000171 0.000013 0.000121 )
7 O ( 0.000204 0.000030 0.000086 )
8 C ( -0.000190 -0.000202 -0.000013 )
9 C ( -0.000001 0.000202 0.000059 )
10 N ( -0.000142 -0.000056 0.000015 )
11 O ( 0.000342 0.000043 0.000026 )
12 O ( -0.000052 -0.000125 0.000017 )
13 C ( -0.000071 0.000016 -0.000127 )
14 C ( 0.000038 -0.000120 0.000124 )
15 N ( -0.000094 -0.000034 -0.000108 )
16 O ( 0.000081 0.000036 -0.000003 )
17 O ( -0.000060 0.000035 -0.000001 )
18 H ( 0.000138 -0.000081 0.000135 )
19 H ( 0.000147 0.000111 -0.000105 )
20 H ( -0.000182 0.000070 -0.000021 )
21 H ( -0.000129 -0.000045 0.000040 )
22 H ( 0.000084 0.000230 0.000043 )
23 H ( 0.000000 -0.000020 -0.000001 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.112380E-02
|F|/nion = 0.488607E-04
max|Fatom|= 0.580714E-03 ( 0.030eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.113709E+02
main loop : 0.125741E+04
epilogue : 0.205722E+01
total : 0.127084E+04
cputime/step: 0.256614E+02 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.127084E+04 0.259354E+02 100.0 %
i/o time : 0.315039E+01 0.642938E-01 0.2 %
FFTs : 0.119432E+04 0.243738E+02 94.0 %
dot products : 0.363211E+00 0.741246E-02 0.0 %
geodesic : 0.343803E+00 0.701638E-02 0.0 %
ffm_dgemm : 0.567856E-01 0.115889E-02 0.0 %
fmf_dgemm : 0.250860E+00 0.511960E-02 0.0 %
mmm_dgemm : 0.512416E-02 0.104575E-03 0.0 %
m_diagonalize : 0.646916E-02 0.132024E-03 0.0 %
exchange correlation : 0.518707E+00 0.105859E-01 0.0 %
local pseudopotentials : 0.249779E-01 0.509753E-03 0.0 %
non-local pseudopotentials : 0.437607E+00 0.893076E-02 0.0 %
structure factors : 0.154915E-01 0.316153E-03 0.0 %
phase factors : 0.660670E-04 0.134831E-05 0.0 %
masking and packing : 0.529093E+00 0.107978E-01 0.0 %
queue fft : 0.425732E+01 0.868841E-01 0.3 %
queue fft (serial) : 0.204510E+01 0.417367E-01 0.2 %
queue fft (message passing): 0.211872E+01 0.432391E-01 0.2 %
HFX potential : 0.124964E+04 0.255028E+02 98.3 %
non-local psp FFM : 0.199704E+00 0.407559E-02 0.0 %
non-local psp FMF : 0.181116E+00 0.369624E-02 0.0 %
non-local psp FFM A : 0.119024E-01 0.242907E-03 0.0 %
non-local psp FFM B : 0.148781E+00 0.303634E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 15:03:22 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -184.82052864 -4.5D-06 0.00028 0.00009 0.00275 0.01172 14951.5
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 1.53032 0.00004
2 Stretch 1 3 1.41648 -0.00012
3 Stretch 1 4 1.51826 -0.00009
4 Stretch 1 14 1.51013 0.00014
5 Stretch 2 18 1.07311 0.00011
6 Stretch 2 19 1.06986 -0.00006
7 Stretch 2 20 1.07532 -0.00003
8 Stretch 3 21 0.94302 -0.00014
9 Stretch 4 5 1.41033 0.00007
10 Stretch 4 8 1.35051 -0.00016
11 Stretch 5 6 1.22086 0.00015
12 Stretch 5 7 1.23727 0.00002
13 Stretch 8 9 1.38010 -0.00012
14 Stretch 8 22 1.06308 -0.00004
15 Stretch 9 10 1.40602 0.00017
16 Stretch 9 13 1.39385 0.00014
17 Stretch 10 11 1.22610 0.00028
18 Stretch 10 12 1.22570 0.00011
19 Stretch 13 14 1.34147 0.00014
20 Stretch 13 23 1.06290 0.00001
21 Stretch 14 15 1.43432 0.00007
22 Stretch 15 16 1.21691 0.00003
23 Stretch 15 17 1.22185 0.00002
24 Bend 1 2 18 109.95903 0.00002
25 Bend 1 2 19 109.54934 -0.00001
26 Bend 1 2 20 109.99153 0.00002
27 Bend 1 3 21 104.52847 -0.00002
28 Bend 1 4 5 118.05272 0.00010
29 Bend 1 4 8 125.15129 0.00008
30 Bend 1 14 13 124.82308 -0.00009
31 Bend 1 14 15 118.83523 -0.00004
32 Bend 2 1 3 110.73432 0.00000
33 Bend 2 1 4 109.31550 -0.00009
34 Bend 2 1 14 111.54882 0.00001
35 Bend 3 1 4 110.49189 0.00004
36 Bend 3 1 14 107.14847 0.00003
37 Bend 4 1 14 107.54097 -0.00000
38 Bend 4 5 6 120.38314 -0.00002
39 Bend 4 5 7 118.15801 0.00014
40 Bend 4 8 9 120.80946 0.00015
41 Bend 4 8 22 119.23709 -0.00020
42 Bend 5 4 8 116.79565 -0.00019
43 Bend 6 5 7 121.45694 -0.00012
44 Bend 8 9 10 120.15248 -0.00026
45 Bend 8 9 13 119.54325 -0.00001
46 Bend 9 8 22 119.94321 0.00004
47 Bend 9 10 11 118.64874 -0.00019
48 Bend 9 10 12 118.60152 0.00015
49 Bend 9 13 14 121.50343 -0.00014
50 Bend 9 13 23 119.41066 0.00006
51 Bend 10 9 13 120.25659 0.00027
52 Bend 11 10 12 122.74917 0.00004
53 Bend 13 14 15 116.31736 0.00014
54 Bend 14 13 23 119.08559 0.00008
55 Bend 14 15 16 118.65087 -0.00010
56 Bend 14 15 17 118.67434 0.00009
57 Bend 16 15 17 122.67151 0.00001
58 Bend 18 2 19 109.33565 -0.00001
59 Bend 18 2 20 108.68350 -0.00002
60 Bend 19 2 20 109.30205 0.00000
61 Torsion 1 4 5 6 -172.45884 0.00005
62 Torsion 1 4 5 7 8.03619 -0.00003
63 Torsion 1 4 8 9 -3.42645 0.00001
64 Torsion 1 4 8 22 177.73828 -0.00001
65 Torsion 1 14 13 9 2.00539 -0.00003
66 Torsion 1 14 13 23 -178.20045 -0.00000
67 Torsion 1 14 15 16 10.72422 0.00000
68 Torsion 1 14 15 17 -169.91720 -0.00003
69 Torsion 2 1 3 21 -66.92119 0.00005
70 Torsion 2 1 4 5 66.71711 0.00001
71 Torsion 2 1 4 8 -113.06486 0.00002
72 Torsion 2 1 14 13 112.40674 -0.00006
73 Torsion 2 1 14 15 -65.72891 -0.00005
74 Torsion 3 1 2 18 68.82621 0.00005
75 Torsion 3 1 2 19 -51.35670 0.00005
76 Torsion 3 1 2 20 -171.51840 0.00004
77 Torsion 3 1 4 5 -55.38867 0.00004
78 Torsion 3 1 4 8 124.82936 0.00004
79 Torsion 3 1 14 13 -126.24757 -0.00003
80 Torsion 3 1 14 15 55.61678 -0.00001
81 Torsion 4 1 2 18 -53.13382 0.00005
82 Torsion 4 1 2 19 -173.31673 0.00005
83 Torsion 4 1 2 20 66.52157 0.00004
84 Torsion 4 1 3 21 54.34686 -0.00003
85 Torsion 4 1 14 13 -7.44709 0.00004
86 Torsion 4 1 14 15 174.41726 0.00005
87 Torsion 4 8 9 10 179.09663 -0.00003
88 Torsion 4 8 9 13 -3.40829 -0.00001
89 Torsion 5 4 1 14 -172.01980 -0.00003
90 Torsion 5 4 8 9 176.78912 0.00002
91 Torsion 5 4 8 22 -2.04615 -0.00001
92 Torsion 6 5 4 8 7.34145 0.00004
93 Torsion 7 5 4 8 -172.16353 -0.00004
94 Torsion 8 4 1 14 8.19823 -0.00002
95 Torsion 8 9 10 11 -0.26620 0.00000
96 Torsion 8 9 10 12 -179.99747 0.00002
97 Torsion 8 9 13 14 4.13381 0.00001
98 Torsion 8 9 13 23 -175.65970 -0.00002
99 Torsion 9 13 14 15 -179.81664 -0.00005
100 Torsion 10 9 8 22 -2.07629 -0.00001
101 Torsion 10 9 13 14 -178.37375 0.00001
102 Torsion 10 9 13 23 1.83274 -0.00002
103 Torsion 11 10 9 13 -177.74328 -0.00001
104 Torsion 12 10 9 13 2.52545 0.00001
105 Torsion 13 9 8 22 175.41880 0.00001
106 Torsion 13 14 15 16 -167.56837 0.00001
107 Torsion 13 14 15 17 11.79020 -0.00002
108 Torsion 14 1 2 18 -171.93514 0.00010
109 Torsion 14 1 2 19 67.88195 0.00010
110 Torsion 14 1 2 20 -52.27975 0.00009
111 Torsion 14 1 3 21 171.22117 0.00001
112 Torsion 15 14 13 23 -0.02248 -0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 15:03:22 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 15:03:34 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205127E+03 -0.77534E-05 0.34989E-03
20 -0.1848205329E+03 -0.36272E-06 0.76982E-06
30 -0.1848205339E+03 -0.80772E-07 0.34886E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 15:28:49 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205339E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450992071E+02 ( -0.96761E+00/electron)
hartree energy : 0.8357945540E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598358019E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069503064E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740474336E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300331772E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771348680E+04 ( -0.38508E+02/electron)
V_nl (planewave) : -0.6668407985E+01 ( -0.14497E+00/electron)
V_Coul (planewave) : 0.1671589108E+04 ( 0.36339E+02/electron)
V_xc. (planewave) : -0.4672505678E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139006128E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177799696E+01
orbital energies:
-0.1076900E+00 ( -2.930eV)
-0.1762386E+00 ( -4.796eV)
-0.1825925E+00 ( -4.969eV)
-0.1865522E+00 ( -5.076eV)
-0.1924950E+00 ( -5.238eV)
-0.1935044E+00 ( -5.266eV)
-0.2043407E+00 ( -5.560eV)
-0.2062921E+00 ( -5.614eV)
-0.2085068E+00 ( -5.674eV)
-0.2103897E+00 ( -5.725eV)
-0.2154659E+00 ( -5.863eV)
-0.2214050E+00 ( -6.025eV)
-0.2585795E+00 ( -7.036eV)
-0.2663302E+00 ( -7.247eV)
-0.2869382E+00 ( -7.808eV)
-0.3076105E+00 ( -8.371eV)
-0.3160755E+00 ( -8.601eV)
-0.3375349E+00 ( -9.185eV)
-0.3686370E+00 ( -10.031eV)
-0.3890964E+00 ( -10.588eV)
-0.4069217E+00 ( -11.073eV)
-0.4097175E+00 ( -11.149eV)
-0.4255707E+00 ( -11.580eV)
-0.4266411E+00 ( -11.610eV)
-0.4312487E+00 ( -11.735eV)
-0.4340064E+00 ( -11.810eV)
-0.4374801E+00 ( -11.905eV)
-0.4421671E+00 ( -12.032eV)
-0.4494432E+00 ( -12.230eV)
-0.4709039E+00 ( -12.814eV)
-0.4916796E+00 ( -13.379eV)
-0.5027621E+00 ( -13.681eV)
-0.5667107E+00 ( -15.421eV)
-0.6173507E+00 ( -16.799eV)
-0.6366583E+00 ( -17.324eV)
-0.6643859E+00 ( -18.079eV)
-0.7408004E+00 ( -20.158eV)
-0.7510653E+00 ( -20.438eV)
-0.8132526E+00 ( -22.130eV)
-0.9532813E+00 ( -25.940eV)
-0.9601974E+00 ( -26.129eV)
-0.9676872E+00 ( -26.332eV)
-0.9730551E+00 ( -26.478eV)
-0.1143116E+01 ( -31.106eV)
-0.1151118E+01 ( -31.324eV)
-0.1151464E+01 ( -31.333eV)
Total PSPW energy : -0.1848205339E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0010, -0.0255, 0.0001 )
spin down ( -0.0010, -0.0255, 0.0001 )
total ( -0.0010, -0.0255, 0.0001 )
ionic ( -0.0040, -0.0335, -0.0064 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2714, -0.6942, -0.5868 ) au
|mu| = 0.9486 au, 2.4111 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.113907E+02
main loop : 0.151531E+04
epilogue : 0.215310E+01
total : 0.152886E+04
cputime/step: 0.256832E+02 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.152886E+04 0.259128E+02 100.0 %
i/o time : 0.324993E+01 0.550835E-01 0.2 %
FFTs : 0.143762E+04 0.243664E+02 94.0 %
dot products : 0.395249E+00 0.669914E-02 0.0 %
geodesic : 0.422431E+00 0.715985E-02 0.0 %
ffm_dgemm : 0.683962E-01 0.115926E-02 0.0 %
fmf_dgemm : 0.311067E+00 0.527232E-02 0.0 %
mmm_dgemm : 0.649931E-02 0.110158E-03 0.0 %
m_diagonalize : 0.794585E-02 0.134675E-03 0.0 %
exchange correlation : 0.628704E+00 0.106560E-01 0.0 %
local pseudopotentials : 0.651503E-02 0.110424E-03 0.0 %
non-local pseudopotentials : 0.482783E+00 0.818276E-02 0.0 %
structure factors : 0.178393E-01 0.302361E-03 0.0 %
phase factors : 0.699370E-04 0.118537E-05 0.0 %
masking and packing : 0.636009E+00 0.107798E-01 0.0 %
queue fft : 0.513054E+01 0.869583E-01 0.3 %
queue fft (serial) : 0.246355E+01 0.417551E-01 0.2 %
queue fft (message passing): 0.255575E+01 0.433178E-01 0.2 %
HFX potential : 0.150605E+04 0.255262E+02 98.5 %
non-local psp FFM : 0.237216E+00 0.402060E-02 0.0 %
non-local psp FMF : 0.217997E+00 0.369486E-02 0.0 %
non-local psp FFM A : 0.142408E-01 0.241369E-03 0.0 %
non-local psp FFM B : 0.178721E+00 0.302917E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 59
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 15:28:51 2022 <<<
Line search:
step= 1.00 grad=-8.3D-06 hess= 3.1D-06 energy= -184.820534 mode=downhill
new step= 1.35 predicted energy= -184.820534
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00566932 -1.26434520 -0.09209998
2 C 6.0000 -0.02094413 -2.01352520 -1.42616471
3 O 8.0000 0.04978032 -2.17335570 0.99308897
4 C 6.0000 -1.22106074 -0.37497205 0.00944396
5 N 7.0000 -2.48436114 -0.99425723 0.10466359
6 O 8.0000 -3.50448285 -0.32567374 0.05479968
7 O 8.0000 -2.52315347 -2.22209905 0.25141744
8 C 6.0000 -1.20332212 0.97518775 0.01673244
9 C 6.0000 -0.00913549 1.66689356 -0.00344011
10 N 7.0000 -0.00667061 3.07269051 -0.01527237
11 O 8.0000 -1.08068077 3.66388738 -0.01213973
12 O 8.0000 1.07104309 3.65581810 -0.03371031
13 C 6.0000 1.19363992 0.96402112 0.04255919
14 C 6.0000 1.22247828 -0.37691007 0.02147458
15 N 7.0000 2.51942188 -0.98693982 0.07923875
16 O 8.0000 2.61720391 -2.17502077 -0.16447811
17 O 8.0000 3.48298139 -0.28971279 0.35889920
18 H 1.0000 -0.95488476 -2.53010575 -1.53705472
19 H 1.0000 0.78115240 -2.72100178 -1.45534801
20 H 1.0000 0.08720237 -1.31880869 -2.23970006
21 H 1.0000 -0.78463335 -2.61207637 0.96909441
22 H 1.0000 -2.12286959 1.50708966 0.05678614
23 H 1.0000 2.10986180 1.49990014 0.09891447
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.8008696077
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0378758103 -0.0107746212 0.1268978869
****************************************************
* *
* 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 Thu Mar 10 15:28:52 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 15:29:03 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205320E+03 -0.96758E-06 0.42785E-04
20 -0.1848205348E+03 -0.70926E-07 0.12737E-06
30 -0.1848205349E+03 -0.56649E-07 0.50699E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 15:50:01 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205349E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450995401E+02 ( -0.96761E+00/electron)
hartree energy : 0.8358010013E+03 ( 0.18170E+02/electron)
exc-corr energy : -0.3598375198E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069509640E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740537928E+03 ( 0.29307E+02/ion)
kinetic (planewave) : 0.1300342590E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771362050E+04 ( -0.38508E+02/electron)
V_nl (planewave) : -0.6668690038E+01 ( -0.14497E+00/electron)
V_Coul (planewave) : 0.1671602003E+04 ( 0.36339E+02/electron)
V_xc. (planewave) : -0.4672528321E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139019280E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177797462E+01
orbital energies:
-0.1076799E+00 ( -2.930eV)
-0.1762365E+00 ( -4.796eV)
-0.1825813E+00 ( -4.968eV)
-0.1865533E+00 ( -5.076eV)
-0.1925028E+00 ( -5.238eV)
-0.1934962E+00 ( -5.265eV)
-0.2043342E+00 ( -5.560eV)
-0.2062878E+00 ( -5.613eV)
-0.2085015E+00 ( -5.674eV)
-0.2103872E+00 ( -5.725eV)
-0.2154661E+00 ( -5.863eV)
-0.2213976E+00 ( -6.025eV)
-0.2585719E+00 ( -7.036eV)
-0.2663196E+00 ( -7.247eV)
-0.2869335E+00 ( -7.808eV)
-0.3076185E+00 ( -8.371eV)
-0.3160619E+00 ( -8.601eV)
-0.3375375E+00 ( -9.185eV)
-0.3686354E+00 ( -10.031eV)
-0.3890962E+00 ( -10.588eV)
-0.4069224E+00 ( -11.073eV)
-0.4097202E+00 ( -11.149eV)
-0.4255652E+00 ( -11.580eV)
-0.4266483E+00 ( -11.610eV)
-0.4312522E+00 ( -11.735eV)
-0.4340190E+00 ( -11.810eV)
-0.4374805E+00 ( -11.905eV)
-0.4421752E+00 ( -12.032eV)
-0.4494415E+00 ( -12.230eV)
-0.4709045E+00 ( -12.814eV)
-0.4916725E+00 ( -13.379eV)
-0.5027530E+00 ( -13.681eV)
-0.5666918E+00 ( -15.421eV)
-0.6173511E+00 ( -16.799eV)
-0.6366497E+00 ( -17.324eV)
-0.6643866E+00 ( -18.079eV)
-0.7407916E+00 ( -20.158eV)
-0.7510620E+00 ( -20.438eV)
-0.8132387E+00 ( -22.130eV)
-0.9533061E+00 ( -25.941eV)
-0.9602130E+00 ( -26.129eV)
-0.9676982E+00 ( -26.333eV)
-0.9730716E+00 ( -26.479eV)
-0.1143143E+01 ( -31.107eV)
-0.1151138E+01 ( -31.324eV)
-0.1151482E+01 ( -31.334eV)
Total PSPW energy : -0.1848205349E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0011, -0.0255, 0.0002 )
spin down ( -0.0011, -0.0255, 0.0002 )
total ( -0.0011, -0.0255, 0.0002 )
ionic ( -0.0041, -0.0334, -0.0063 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2714, -0.6947, -0.5874 ) au
|mu| = 0.9494 au, 2.4129 Debye
Translation force removed: ( 0.00003 0.00001 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000235 0.000354 -0.000626 )
2 C ( -0.000065 -0.000173 0.000188 )
3 O ( 0.000037 -0.000010 0.000142 )
4 C ( 0.000209 -0.000018 0.000438 )
5 N ( -0.000138 -0.000030 0.000286 )
6 O ( -0.000090 -0.000091 -0.000167 )
7 O ( 0.000171 -0.000109 -0.000163 )
8 C ( -0.000028 0.000175 -0.000125 )
9 C ( -0.000118 0.000105 0.000167 )
10 N ( -0.000051 -0.000162 -0.000019 )
11 O ( 0.000166 -0.000020 0.000011 )
12 O ( 0.000203 0.000250 0.000026 )
13 C ( -0.000059 -0.000138 -0.000243 )
14 C ( -0.000070 -0.000385 0.000373 )
15 N ( -0.000120 0.000224 -0.000153 )
16 O ( 0.000045 -0.000149 -0.000040 )
17 O ( 0.000034 0.000131 -0.000019 )
18 H ( 0.000071 -0.000119 0.000103 )
19 H ( 0.000082 0.000138 -0.000146 )
20 H ( -0.000157 0.000065 -0.000087 )
21 H ( -0.000118 0.000008 -0.000011 )
22 H ( 0.000002 0.000189 0.000045 )
23 H ( -0.000047 -0.000038 -0.000070 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.143322E-02
|F|/nion = 0.623140E-04
max|Fatom|= 0.756656E-03 ( 0.039eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.112776E+02
main loop : 0.125861E+04
epilogue : 0.208721E+01
total : 0.127197E+04
cputime/step: 0.256859E+02 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.127198E+04 0.259587E+02 100.0 %
i/o time : 0.307942E+01 0.628453E-01 0.2 %
FFTs : 0.119294E+04 0.243456E+02 93.8 %
dot products : 0.353871E+00 0.722187E-02 0.0 %
geodesic : 0.341680E+00 0.697307E-02 0.0 %
ffm_dgemm : 0.544427E-01 0.111108E-02 0.0 %
fmf_dgemm : 0.252555E+00 0.515419E-02 0.0 %
mmm_dgemm : 0.525532E-02 0.107251E-03 0.0 %
m_diagonalize : 0.644953E-02 0.131623E-03 0.0 %
exchange correlation : 0.521924E+00 0.106515E-01 0.0 %
local pseudopotentials : 0.248008E-01 0.506138E-03 0.0 %
non-local pseudopotentials : 0.435907E+00 0.889606E-02 0.0 %
structure factors : 0.155473E-01 0.317292E-03 0.0 %
phase factors : 0.699190E-04 0.142692E-05 0.0 %
masking and packing : 0.533981E+00 0.108976E-01 0.0 %
queue fft : 0.426249E+01 0.869896E-01 0.3 %
queue fft (serial) : 0.204747E+01 0.417850E-01 0.2 %
queue fft (message passing): 0.212265E+01 0.433193E-01 0.2 %
HFX potential : 0.125083E+04 0.255271E+02 98.3 %
non-local psp FFM : 0.196417E+00 0.400852E-02 0.0 %
non-local psp FMF : 0.182723E+00 0.372903E-02 0.0 %
non-local psp FFM A : 0.117676E-01 0.240155E-03 0.0 %
non-local psp FFM B : 0.148408E+00 0.302873E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 15:50:04 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -184.82053485 -6.2D-06 0.00042 0.00011 0.00366 0.01362 17752.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53026 0.00002
2 Stretch 1 3 1.41629 -0.00012
3 Stretch 1 4 1.51861 0.00010
4 Stretch 1 14 1.51032 0.00017
5 Stretch 2 18 1.07303 0.00004
6 Stretch 2 19 1.06992 -0.00001
7 Stretch 2 20 1.07525 -0.00008
8 Stretch 3 21 0.94303 -0.00010
9 Stretch 4 5 1.41014 -0.00013
10 Stretch 4 8 1.35030 -0.00042
11 Stretch 5 6 1.22071 -0.00002
12 Stretch 5 7 1.23719 -0.00009
13 Stretch 8 9 1.38020 -0.00008
14 Stretch 8 22 1.06306 -0.00008
15 Stretch 9 10 1.40585 -0.00004
16 Stretch 9 13 1.39385 0.00011
17 Stretch 10 11 1.22598 0.00016
18 Stretch 10 12 1.22550 -0.00030
19 Stretch 13 14 1.34141 0.00012
20 Stretch 13 23 1.06292 0.00006
21 Stretch 14 15 1.43441 0.00010
22 Stretch 15 16 1.21676 -0.00015
23 Stretch 15 17 1.22179 -0.00011
24 Bend 1 2 18 109.93307 0.00001
25 Bend 1 2 19 109.54023 -0.00003
26 Bend 1 2 20 109.97023 -0.00001
27 Bend 1 3 21 104.56864 0.00004
28 Bend 1 4 5 118.09914 0.00034
29 Bend 1 4 8 125.12353 0.00005
30 Bend 1 14 13 124.83633 -0.00011
31 Bend 1 14 15 118.78947 -0.00015
32 Bend 2 1 3 110.75054 0.00001
33 Bend 2 1 4 109.32737 -0.00005
34 Bend 2 1 14 111.54517 0.00001
35 Bend 3 1 4 110.47571 0.00004
36 Bend 3 1 14 107.12230 0.00002
37 Bend 4 1 14 107.55789 -0.00003
38 Bend 4 5 6 120.35568 -0.00017
39 Bend 4 5 7 118.16068 0.00020
40 Bend 4 8 9 120.82391 0.00021
41 Bend 4 8 22 119.28410 -0.00019
42 Bend 5 4 8 116.77733 -0.00039
43 Bend 6 5 7 121.48020 -0.00003
44 Bend 8 9 10 120.18448 -0.00022
45 Bend 8 9 13 119.56543 0.00007
46 Bend 9 8 22 119.88215 -0.00002
47 Bend 9 10 11 118.72783 0.00000
48 Bend 9 10 12 118.52095 -0.00007
49 Bend 9 13 14 121.47465 -0.00019
50 Bend 9 13 23 119.42871 0.00009
51 Bend 10 9 13 120.19958 0.00015
52 Bend 11 10 12 122.75055 0.00007
53 Bend 13 14 15 116.35533 0.00026
54 Bend 14 13 23 119.09632 0.00010
55 Bend 14 15 16 118.67592 -0.00008
56 Bend 14 15 17 118.65859 0.00009
57 Bend 16 15 17 122.66180 -0.00001
58 Bend 18 2 19 109.35052 0.00001
59 Bend 18 2 20 108.68689 -0.00001
60 Bend 19 2 20 109.34087 0.00003
61 Torsion 1 4 5 6 -172.72101 -0.00014
62 Torsion 1 4 5 7 7.94308 0.00008
63 Torsion 1 4 8 9 -3.31134 0.00001
64 Torsion 1 4 8 22 177.83116 0.00000
65 Torsion 1 14 13 9 1.85836 -0.00004
66 Torsion 1 14 13 23 -178.34885 -0.00003
67 Torsion 1 14 15 16 10.85513 0.00003
68 Torsion 1 14 15 17 -169.82430 0.00001
69 Torsion 2 1 3 21 -66.94377 0.00003
70 Torsion 2 1 4 5 66.82422 0.00008
71 Torsion 2 1 4 8 -113.19926 0.00002
72 Torsion 2 1 14 13 112.56495 -0.00002
73 Torsion 2 1 14 15 -65.79379 -0.00006
74 Torsion 3 1 2 18 68.40956 0.00006
75 Torsion 3 1 2 19 -51.76981 0.00006
76 Torsion 3 1 2 20 -171.96040 0.00005
77 Torsion 3 1 4 5 -55.29917 0.00007
78 Torsion 3 1 4 8 124.67735 0.00001
79 Torsion 3 1 14 13 -126.08859 0.00001
80 Torsion 3 1 14 15 55.55268 -0.00003
81 Torsion 4 1 2 18 -53.54866 0.00003
82 Torsion 4 1 2 19 -173.72803 0.00004
83 Torsion 4 1 2 20 66.08138 0.00002
84 Torsion 4 1 3 21 54.33923 0.00000
85 Torsion 4 1 14 13 -7.31207 0.00005
86 Torsion 4 1 14 15 174.32919 0.00002
87 Torsion 4 8 9 10 179.06927 -0.00002
88 Torsion 4 8 9 13 -3.51013 -0.00003
89 Torsion 5 4 1 14 -171.89999 0.00004
90 Torsion 5 4 8 9 176.66545 -0.00005
91 Torsion 5 4 8 22 -2.19204 -0.00005
92 Torsion 6 5 4 8 7.30051 -0.00009
93 Torsion 7 5 4 8 -172.03540 0.00013
94 Torsion 8 4 1 14 8.07653 -0.00001
95 Torsion 8 9 10 11 -0.25704 -0.00000
96 Torsion 8 9 10 12 -179.96924 0.00001
97 Torsion 8 9 13 14 4.25224 0.00003
98 Torsion 8 9 13 23 -175.53987 0.00001
99 Torsion 9 13 14 15 -179.74688 -0.00002
100 Torsion 10 9 8 22 -2.08002 -0.00001
101 Torsion 10 9 13 14 -178.32756 0.00001
102 Torsion 10 9 13 23 1.88033 -0.00001
103 Torsion 11 10 9 13 -177.66117 0.00001
104 Torsion 12 10 9 13 2.62663 0.00003
105 Torsion 13 9 8 22 175.34058 -0.00002
106 Torsion 13 14 15 16 -167.64150 0.00000
107 Torsion 13 14 15 17 11.67907 -0.00001
108 Torsion 14 1 2 18 -172.37635 0.00009
109 Torsion 14 1 2 19 67.44428 0.00010
110 Torsion 14 1 2 20 -52.74631 0.00008
111 Torsion 14 1 3 21 171.21004 0.00000
112 Torsion 15 14 13 23 0.04591 -0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 15:50:04 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 15:50:16 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205039E+03 -0.14164E-04 0.61625E-03
20 -0.1848205403E+03 -0.58742E-06 0.16073E-05
30 -0.1848205418E+03 -0.82262E-07 0.36414E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 16:16:48 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205418E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450967192E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357933532E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598382028E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069512584E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740458017E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300348355E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771346716E+04 ( -0.38508E+02/electron)
V_nl (planewave) : -0.6668870035E+01 ( -0.14498E+00/electron)
V_Coul (planewave) : 0.1671586706E+04 ( 0.36339E+02/electron)
V_xc. (planewave) : -0.4672537606E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139025169E+02 ( -0.46501E+00/electron)
Virial Coefficient : -0.1177794051E+01
orbital energies:
-0.1076774E+00 ( -2.930eV)
-0.1762218E+00 ( -4.795eV)
-0.1825611E+00 ( -4.968eV)
-0.1865300E+00 ( -5.076eV)
-0.1925478E+00 ( -5.240eV)
-0.1934700E+00 ( -5.265eV)
-0.2043180E+00 ( -5.560eV)
-0.2062757E+00 ( -5.613eV)
-0.2085024E+00 ( -5.674eV)
-0.2103907E+00 ( -5.725eV)
-0.2154709E+00 ( -5.863eV)
-0.2214073E+00 ( -6.025eV)
-0.2585554E+00 ( -7.036eV)
-0.2663087E+00 ( -7.247eV)
-0.2868953E+00 ( -7.807eV)
-0.3076302E+00 ( -8.371eV)
-0.3159934E+00 ( -8.599eV)
-0.3375278E+00 ( -9.185eV)
-0.3686189E+00 ( -10.031eV)
-0.3891481E+00 ( -10.589eV)
-0.4069181E+00 ( -11.073eV)
-0.4097161E+00 ( -11.149eV)
-0.4255360E+00 ( -11.580eV)
-0.4266894E+00 ( -11.611eV)
-0.4312231E+00 ( -11.734eV)
-0.4340385E+00 ( -11.811eV)
-0.4374757E+00 ( -11.904eV)
-0.4422271E+00 ( -12.034eV)
-0.4494075E+00 ( -12.229eV)
-0.4708977E+00 ( -12.814eV)
-0.4916500E+00 ( -13.379eV)
-0.5027466E+00 ( -13.681eV)
-0.5666530E+00 ( -15.420eV)
-0.6173375E+00 ( -16.799eV)
-0.6366599E+00 ( -17.325eV)
-0.6643702E+00 ( -18.079eV)
-0.7407791E+00 ( -20.158eV)
-0.7510351E+00 ( -20.437eV)
-0.8131864E+00 ( -22.128eV)
-0.9533397E+00 ( -25.942eV)
-0.9602184E+00 ( -26.129eV)
-0.9676845E+00 ( -26.332eV)
-0.9731111E+00 ( -26.480eV)
-0.1143172E+01 ( -31.108eV)
-0.1151138E+01 ( -31.324eV)
-0.1151574E+01 ( -31.336eV)
Total PSPW energy : -0.1848205418E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0010, -0.0253, 0.0001 )
spin down ( -0.0010, -0.0253, 0.0001 )
total ( -0.0010, -0.0253, 0.0001 )
ionic ( -0.0040, -0.0332, -0.0063 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2737, -0.6951, -0.5876 ) au
|mu| = 0.9504 au, 2.4157 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.117213E+02
main loop : 0.159262E+04
epilogue : 0.227247E+01
total : 0.160662E+04
cputime/step: 0.256875E+02 ( 62 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.160662E+04 0.259132E+02 100.0 %
i/o time : 0.369260E+01 0.595580E-01 0.2 %
FFTs : 0.151117E+04 0.243737E+02 94.1 %
dot products : 0.420362E+00 0.678004E-02 0.0 %
geodesic : 0.442279E+00 0.713353E-02 0.0 %
ffm_dgemm : 0.704421E-01 0.113616E-02 0.0 %
fmf_dgemm : 0.324850E+00 0.523952E-02 0.0 %
mmm_dgemm : 0.674229E-02 0.108747E-03 0.0 %
m_diagonalize : 0.826300E-02 0.133274E-03 0.0 %
exchange correlation : 0.659957E+00 0.106445E-01 0.0 %
local pseudopotentials : 0.651061E-02 0.105010E-03 0.0 %
non-local pseudopotentials : 0.505303E+00 0.815005E-02 0.0 %
structure factors : 0.186673E-01 0.301085E-03 0.0 %
phase factors : 0.710930E-04 0.114666E-05 0.0 %
masking and packing : 0.666788E+00 0.107546E-01 0.0 %
queue fft : 0.537867E+01 0.867528E-01 0.3 %
queue fft (serial) : 0.259151E+01 0.417986E-01 0.2 %
queue fft (message passing): 0.266971E+01 0.430598E-01 0.2 %
HFX potential : 0.158291E+04 0.255309E+02 98.5 %
non-local psp FFM : 0.249897E+00 0.403060E-02 0.0 %
non-local psp FMF : 0.226935E+00 0.366024E-02 0.0 %
non-local psp FFM A : 0.148909E-01 0.240175E-03 0.0 %
non-local psp FFM B : 0.187367E+00 0.302206E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 62
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 16:16:50 2022 <<<
Line search:
step= 1.00 grad=-1.1D-05 hess= 3.7D-06 energy= -184.820542 mode=downhill
new step= 1.43 predicted energy= -184.820542
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00452412 -1.26397423 -0.09391420
2 C 6.0000 -0.02036788 -2.01564186 -1.42652683
3 O 8.0000 0.04870704 -2.17098371 0.99284589
4 C 6.0000 -1.22277529 -0.37463963 0.00726474
5 N 7.0000 -2.48559790 -0.99493957 0.10417525
6 O 8.0000 -3.50582769 -0.32697166 0.05658531
7 O 8.0000 -2.52389201 -2.22311458 0.24806005
8 C 6.0000 -1.20428488 0.97582932 0.01664729
9 C 6.0000 -0.00950372 1.66705436 -0.00380118
10 N 7.0000 -0.00429756 3.07271875 -0.01425964
11 O 8.0000 -1.07666607 3.66619628 -0.00933083
12 O 8.0000 1.07482448 3.65368929 -0.03342411
13 C 6.0000 1.19294872 0.96386332 0.04199591
14 C 6.0000 1.22145535 -0.37676536 0.01919673
15 N 7.0000 2.51858789 -0.98609454 0.07959126
16 O 8.0000 2.61812901 -2.17402307 -0.16370783
17 O 8.0000 3.48118392 -0.28756955 0.36004127
18 H 1.0000 -0.94940590 -2.54171860 -1.53188622
19 H 1.0000 0.78888669 -2.71496306 -1.45807246
20 H 1.0000 0.07676416 -1.32096065 -2.24159092
21 H 1.0000 -0.78580822 -2.60986632 0.96982734
22 H 1.0000 -2.12254742 1.51020890 0.05789735
23 H 1.0000 2.10919882 1.49935019 0.10009055
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7775903519
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0407861025 0.0302024730 0.1068576044
****************************************************
* *
* 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 Thu Mar 10 16:16:51 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 16:17:02 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205360E+03 -0.26672E-05 0.11496E-03
20 -0.1848205430E+03 -0.12750E-06 0.31799E-06
30 -0.1848205431E+03 -0.95721E-07 0.42107E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 16:38:51 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205431E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450966050E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357900461E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598384737E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069513828E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740424597E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300350799E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771340190E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6668953316E+01 ( -0.14498E+00/electron)
V_Coul (planewave) : 0.1671580092E+04 ( 0.36339E+02/electron)
V_xc. (planewave) : -0.4672541285E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139027657E+02 ( -0.46501E+00/electron)
Virial Coefficient : -0.1177793438E+01
orbital energies:
-0.1076767E+00 ( -2.930eV)
-0.1762202E+00 ( -4.795eV)
-0.1825508E+00 ( -4.967eV)
-0.1865234E+00 ( -5.076eV)
-0.1925685E+00 ( -5.240eV)
-0.1934599E+00 ( -5.264eV)
-0.2043147E+00 ( -5.560eV)
-0.2062703E+00 ( -5.613eV)
-0.2085030E+00 ( -5.674eV)
-0.2103943E+00 ( -5.725eV)
-0.2154723E+00 ( -5.863eV)
-0.2214123E+00 ( -6.025eV)
-0.2585507E+00 ( -7.036eV)
-0.2663048E+00 ( -7.247eV)
-0.2868814E+00 ( -7.807eV)
-0.3076359E+00 ( -8.371eV)
-0.3159632E+00 ( -8.598eV)
-0.3375254E+00 ( -9.185eV)
-0.3686142E+00 ( -10.031eV)
-0.3891696E+00 ( -10.590eV)
-0.4069165E+00 ( -11.073eV)
-0.4097166E+00 ( -11.149eV)
-0.4255258E+00 ( -11.579eV)
-0.4267078E+00 ( -11.611eV)
-0.4312134E+00 ( -11.734eV)
-0.4340465E+00 ( -11.811eV)
-0.4374745E+00 ( -11.904eV)
-0.4422492E+00 ( -12.034eV)
-0.4493944E+00 ( -12.229eV)
-0.4708949E+00 ( -12.814eV)
-0.4916430E+00 ( -13.378eV)
-0.5027434E+00 ( -13.680eV)
-0.5666373E+00 ( -15.419eV)
-0.6173332E+00 ( -16.799eV)
-0.6366631E+00 ( -17.325eV)
-0.6643646E+00 ( -18.078eV)
-0.7407751E+00 ( -20.158eV)
-0.7510240E+00 ( -20.437eV)
-0.8131644E+00 ( -22.128eV)
-0.9533599E+00 ( -25.942eV)
-0.9602190E+00 ( -26.129eV)
-0.9676828E+00 ( -26.332eV)
-0.9731303E+00 ( -26.480eV)
-0.1143183E+01 ( -31.108eV)
-0.1151140E+01 ( -31.324eV)
-0.1151616E+01 ( -31.337eV)
Total PSPW energy : -0.1848205431E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0010, -0.0252, 0.0001 )
spin down ( -0.0010, -0.0252, 0.0001 )
total ( -0.0010, -0.0252, 0.0001 )
ionic ( -0.0040, -0.0331, -0.0064 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2749, -0.6954, -0.5877 ) au
|mu| = 0.9510 au, 2.4171 Debye
Translation force removed: ( 0.00002 0.00003 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000159 0.000365 -0.000611 )
2 C ( -0.000063 -0.000032 0.000221 )
3 O ( -0.000086 -0.000216 0.000225 )
4 C ( 0.000432 0.000016 0.000525 )
5 N ( 0.000093 -0.000013 -0.000128 )
6 O ( -0.000376 0.000254 -0.000092 )
7 O ( 0.000324 -0.000143 0.000093 )
8 C ( -0.000001 0.000319 -0.000262 )
9 C ( -0.000042 -0.000104 0.000238 )
10 N ( 0.000268 -0.000124 -0.000038 )
11 O ( -0.000230 0.000132 -0.000060 )
12 O ( 0.000046 0.000165 0.000026 )
13 C ( -0.000155 -0.000128 -0.000317 )
14 C ( -0.000050 -0.000477 0.000568 )
15 N ( 0.000062 0.000404 -0.000303 )
16 O ( 0.000026 -0.000292 -0.000003 )
17 O ( -0.000026 -0.000089 -0.000015 )
18 H ( -0.000032 -0.000158 0.000036 )
19 H ( -0.000014 0.000149 -0.000128 )
20 H ( -0.000098 -0.000003 -0.000063 )
21 H ( 0.000024 0.000003 -0.000050 )
22 H ( -0.000017 -0.000075 0.000043 )
23 H ( -0.000030 -0.000030 -0.000115 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.176436E-02
|F|/nion = 0.767114E-04
max|Fatom|= 0.743807E-03 ( 0.038eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.114667E+02
main loop : 0.130957E+04
epilogue : 0.223331E+01
total : 0.132327E+04
cputime/step: 0.256778E+02 ( 51 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.132327E+04 0.259465E+02 100.0 %
i/o time : 0.339101E+01 0.664905E-01 0.3 %
FFTs : 0.124261E+04 0.243650E+02 93.9 %
dot products : 0.369558E+00 0.724623E-02 0.0 %
geodesic : 0.345847E+00 0.678131E-02 0.0 %
ffm_dgemm : 0.547275E-01 0.107309E-02 0.0 %
fmf_dgemm : 0.254950E+00 0.499902E-02 0.0 %
mmm_dgemm : 0.531718E-02 0.104258E-03 0.0 %
m_diagonalize : 0.647633E-02 0.126987E-03 0.0 %
exchange correlation : 0.545201E+00 0.106902E-01 0.0 %
local pseudopotentials : 0.260511E-01 0.510805E-03 0.0 %
non-local pseudopotentials : 0.448147E+00 0.878719E-02 0.0 %
structure factors : 0.159801E-01 0.313335E-03 0.0 %
phase factors : 0.715290E-04 0.140253E-05 0.0 %
masking and packing : 0.548186E+00 0.107487E-01 0.0 %
queue fft : 0.443572E+01 0.869748E-01 0.3 %
queue fft (serial) : 0.213274E+01 0.418185E-01 0.2 %
queue fft (message passing): 0.220628E+01 0.432604E-01 0.2 %
HFX potential : 0.130142E+04 0.255180E+02 98.3 %
non-local psp FFM : 0.205244E+00 0.402439E-02 0.0 %
non-local psp FMF : 0.185563E+00 0.363849E-02 0.0 %
non-local psp FFM A : 0.122873E-01 0.240928E-03 0.0 %
non-local psp FFM B : 0.153874E+00 0.301715E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 16:38:54 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -184.82054310 -8.2D-06 0.00045 0.00010 0.00536 0.02192 20683.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53019 0.00007
2 Stretch 1 3 1.41622 -0.00027
3 Stretch 1 4 1.51902 0.00019
4 Stretch 1 14 1.51025 0.00022
5 Stretch 2 18 1.07283 -0.00007
6 Stretch 2 19 1.07002 0.00009
7 Stretch 2 20 1.07534 -0.00004
8 Stretch 3 21 0.94317 0.00002
9 Stretch 4 5 1.41028 0.00009
10 Stretch 4 8 1.35063 -0.00009
11 Stretch 5 6 1.22037 -0.00045
12 Stretch 5 7 1.23717 -0.00015
13 Stretch 8 9 1.38048 0.00016
14 Stretch 8 22 1.06324 0.00002
15 Stretch 9 10 1.40571 -0.00018
16 Stretch 9 13 1.39372 -0.00003
17 Stretch 10 11 1.22565 -0.00028
18 Stretch 10 12 1.22572 -0.00011
19 Stretch 13 14 1.34113 -0.00009
20 Stretch 13 23 1.06284 0.00004
21 Stretch 14 15 1.43439 -0.00003
22 Stretch 15 16 1.21667 -0.00026
23 Stretch 15 17 1.22196 0.00005
24 Bend 1 2 18 109.90684 -0.00002
25 Bend 1 2 19 109.53710 -0.00003
26 Bend 1 2 20 109.95534 -0.00002
27 Bend 1 3 21 104.57730 0.00004
28 Bend 1 4 5 118.06946 0.00027
29 Bend 1 4 8 125.08557 -0.00017
30 Bend 1 14 13 124.84696 0.00007
31 Bend 1 14 15 118.83415 -0.00009
32 Bend 2 1 3 110.74389 0.00003
33 Bend 2 1 4 109.41818 0.00002
34 Bend 2 1 14 111.52500 -0.00003
35 Bend 3 1 4 110.42942 -0.00002
36 Bend 3 1 14 107.07505 0.00000
37 Bend 4 1 14 107.58436 -0.00001
38 Bend 4 5 6 120.34206 -0.00013
39 Bend 4 5 7 118.18720 0.00027
40 Bend 4 8 9 120.82396 0.00010
41 Bend 4 8 22 119.40531 -0.00000
42 Bend 5 4 8 116.84458 -0.00010
43 Bend 6 5 7 121.46830 -0.00014
44 Bend 8 9 10 120.26589 0.00002
45 Bend 8 9 13 119.57681 0.00010
46 Bend 9 8 22 119.76160 -0.00009
47 Bend 9 10 11 118.74604 0.00006
48 Bend 9 10 12 118.51196 -0.00012
49 Bend 9 13 14 121.47552 -0.00008
50 Bend 9 13 23 119.43008 0.00004
51 Bend 10 9 13 120.10411 -0.00011
52 Bend 11 10 12 122.74132 0.00005
53 Bend 13 14 15 116.30491 0.00002
54 Bend 14 13 23 119.09397 0.00004
55 Bend 14 15 16 118.70705 -0.00001
56 Bend 14 15 17 118.63297 -0.00002
57 Bend 16 15 17 122.65558 0.00003
58 Bend 18 2 19 109.36316 0.00002
59 Bend 18 2 20 108.69705 0.00001
60 Bend 19 2 20 109.36279 0.00004
61 Torsion 1 4 5 6 -172.85751 -0.00009
62 Torsion 1 4 5 7 7.70276 -0.00006
63 Torsion 1 4 8 9 -3.16269 0.00003
64 Torsion 1 4 8 22 177.93938 0.00002
65 Torsion 1 14 13 9 1.75077 -0.00003
66 Torsion 1 14 13 23 -178.48772 -0.00003
67 Torsion 1 14 15 16 10.97717 0.00007
68 Torsion 1 14 15 17 -169.76544 -0.00000
69 Torsion 2 1 3 21 -67.01820 -0.00003
70 Torsion 2 1 4 5 66.84590 0.00005
71 Torsion 2 1 4 8 -113.38737 -0.00001
72 Torsion 2 1 14 13 112.80080 0.00003
73 Torsion 2 1 14 15 -65.78551 -0.00003
74 Torsion 3 1 2 18 67.79721 0.00005
75 Torsion 3 1 2 19 -52.37948 0.00005
76 Torsion 3 1 2 20 -172.58586 0.00003
77 Torsion 3 1 4 5 -55.29917 0.00002
78 Torsion 3 1 4 8 124.46755 -0.00005
79 Torsion 3 1 14 13 -125.90369 0.00004
80 Torsion 3 1 14 15 55.50999 -0.00001
81 Torsion 4 1 2 18 -54.15920 0.00004
82 Torsion 4 1 2 19 -174.33590 0.00005
83 Torsion 4 1 2 20 65.45772 0.00002
84 Torsion 4 1 3 21 54.34378 0.00000
85 Torsion 4 1 14 13 -7.19262 0.00002
86 Torsion 4 1 14 15 174.22107 -0.00004
87 Torsion 4 8 9 10 179.03166 -0.00000
88 Torsion 4 8 9 13 -3.61776 -0.00004
89 Torsion 5 4 1 14 -171.83367 0.00003
90 Torsion 5 4 8 9 176.60661 -0.00003
91 Torsion 5 4 8 22 -2.29132 -0.00005
92 Torsion 6 5 4 8 7.35643 -0.00003
93 Torsion 7 5 4 8 -172.08329 0.00000
94 Torsion 8 4 1 14 7.93306 -0.00004
95 Torsion 8 9 10 11 -0.23728 0.00002
96 Torsion 8 9 10 12 -179.94596 0.00002
97 Torsion 8 9 13 14 4.34247 0.00004
98 Torsion 8 9 13 23 -175.41826 0.00004
99 Torsion 9 13 14 15 -179.63069 0.00002
100 Torsion 10 9 8 22 -2.07431 0.00001
101 Torsion 10 9 13 14 -178.30260 0.00001
102 Torsion 10 9 13 23 1.93668 0.00001
103 Torsion 11 10 9 13 -177.57383 0.00005
104 Torsion 12 10 9 13 2.71749 0.00005
105 Torsion 13 9 8 22 175.27627 -0.00002
106 Torsion 13 14 15 16 -167.72865 0.00002
107 Torsion 13 14 15 17 11.52874 -0.00006
108 Torsion 14 1 2 18 -173.06576 0.00005
109 Torsion 14 1 2 19 66.75755 0.00005
110 Torsion 14 1 2 20 -53.44883 0.00003
111 Torsion 14 1 3 21 171.19436 -0.00001
112 Torsion 15 14 13 23 0.13081 0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 16:38:54 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 16:39:06 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205360E+03 -0.45884E-05 0.17116E-03
20 -0.1848205478E+03 -0.18380E-06 0.47168E-06
30 -0.1848205481E+03 -0.75057E-07 0.23481E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 17:01:48 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205481E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450840851E+02 ( -0.96757E+00/electron)
hartree energy : 0.8357853197E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598335586E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069493828E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740368274E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300316798E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771328055E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6668025701E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671570639E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672477023E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138987657E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177791535E+01
orbital energies:
-0.1077115E+00 ( -2.931eV)
-0.1761846E+00 ( -4.794eV)
-0.1825478E+00 ( -4.967eV)
-0.1865300E+00 ( -5.076eV)
-0.1925895E+00 ( -5.241eV)
-0.1935111E+00 ( -5.266eV)
-0.2043339E+00 ( -5.560eV)
-0.2062627E+00 ( -5.613eV)
-0.2085033E+00 ( -5.674eV)
-0.2103926E+00 ( -5.725eV)
-0.2155146E+00 ( -5.864eV)
-0.2213902E+00 ( -6.024eV)
-0.2585613E+00 ( -7.036eV)
-0.2663171E+00 ( -7.247eV)
-0.2868020E+00 ( -7.804eV)
-0.3076344E+00 ( -8.371eV)
-0.3159385E+00 ( -8.597eV)
-0.3374829E+00 ( -9.183eV)
-0.3685957E+00 ( -10.030eV)
-0.3892010E+00 ( -10.591eV)
-0.4069007E+00 ( -11.072eV)
-0.4097039E+00 ( -11.149eV)
-0.4255546E+00 ( -11.580eV)
-0.4266543E+00 ( -11.610eV)
-0.4312027E+00 ( -11.734eV)
-0.4340045E+00 ( -11.810eV)
-0.4374618E+00 ( -11.904eV)
-0.4422009E+00 ( -12.033eV)
-0.4493531E+00 ( -12.228eV)
-0.4708820E+00 ( -12.813eV)
-0.4916586E+00 ( -13.379eV)
-0.5028307E+00 ( -13.683eV)
-0.5666634E+00 ( -15.420eV)
-0.6173301E+00 ( -16.799eV)
-0.6366897E+00 ( -17.325eV)
-0.6643631E+00 ( -18.078eV)
-0.7408060E+00 ( -20.159eV)
-0.7510069E+00 ( -20.436eV)
-0.8131850E+00 ( -22.128eV)
-0.9531907E+00 ( -25.938eV)
-0.9601416E+00 ( -26.127eV)
-0.9676299E+00 ( -26.331eV)
-0.9731311E+00 ( -26.480eV)
-0.1143108E+01 ( -31.106eV)
-0.1151072E+01 ( -31.323eV)
-0.1151474E+01 ( -31.333eV)
Total PSPW energy : -0.1848205481E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0007, -0.0250, 0.0001 )
spin down ( -0.0007, -0.0250, 0.0001 )
total ( -0.0007, -0.0250, 0.0001 )
ionic ( -0.0038, -0.0329, -0.0064 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2763, -0.6948, -0.5886 ) au
|mu| = 0.9516 au, 2.4186 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.119125E+02
main loop : 0.136208E+04
epilogue : 0.209999E+01
total : 0.137609E+04
cputime/step: 0.256997E+02 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.137610E+04 0.259641E+02 100.0 %
i/o time : 0.367878E+01 0.694110E-01 0.3 %
FFTs : 0.129109E+04 0.243602E+02 93.8 %
dot products : 0.352265E+00 0.664651E-02 0.0 %
geodesic : 0.373838E+00 0.705355E-02 0.0 %
ffm_dgemm : 0.599856E-01 0.113180E-02 0.0 %
fmf_dgemm : 0.275890E+00 0.520548E-02 0.0 %
mmm_dgemm : 0.574861E-02 0.108464E-03 0.0 %
m_diagonalize : 0.703833E-02 0.132799E-03 0.0 %
exchange correlation : 0.560695E+00 0.105792E-01 0.0 %
local pseudopotentials : 0.710267E-02 0.134013E-03 0.0 %
non-local pseudopotentials : 0.436623E+00 0.823817E-02 0.0 %
structure factors : 0.161380E-01 0.304490E-03 0.0 %
phase factors : 0.722600E-04 0.136340E-05 0.0 %
masking and packing : 0.570239E+00 0.107592E-01 0.0 %
queue fft : 0.459421E+01 0.866831E-01 0.3 %
queue fft (serial) : 0.221583E+01 0.418082E-01 0.2 %
queue fft (message passing): 0.227868E+01 0.429939E-01 0.2 %
HFX potential : 0.135377E+04 0.255429E+02 98.4 %
non-local psp FFM : 0.215336E+00 0.406294E-02 0.0 %
non-local psp FMF : 0.196640E+00 0.371019E-02 0.0 %
non-local psp FFM A : 0.128114E-01 0.241724E-03 0.0 %
non-local psp FFM B : 0.162046E+00 0.305747E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 17:01:50 2022 <<<
Line search:
step= 1.00 grad=-7.4D-06 hess= 2.3D-06 energy= -184.820548 mode=downhill
new step= 1.59 predicted energy= -184.820549
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00370717 -1.26378407 -0.09481332
2 C 6.0000 -0.02074165 -2.01699947 -1.42634860
3 O 8.0000 0.04756708 -2.17062859 0.99286089
4 C 6.0000 -1.22276616 -0.37344477 0.00628260
5 N 7.0000 -2.48502470 -0.99450449 0.10321846
6 O 8.0000 -3.50612982 -0.32707678 0.05580973
7 O 8.0000 -2.52021906 -2.22299637 0.24702675
8 C 6.0000 -1.20462843 0.97725926 0.01658933
9 C 6.0000 -0.00951203 1.66762206 -0.00368570
10 N 7.0000 -0.00321908 3.07345292 -0.01350290
11 O 8.0000 -1.07573672 3.66712019 -0.00844451
12 O 8.0000 1.07581363 3.65489304 -0.03214910
13 C 6.0000 1.19213386 0.96293739 0.04169750
14 C 6.0000 1.22079073 -0.37770859 0.01823708
15 N 7.0000 2.51838126 -0.98611155 0.07934294
16 O 8.0000 2.61906088 -2.17451630 -0.16265030
17 O 8.0000 3.48042116 -0.28728732 0.36082311
18 H 1.0000 -0.94611665 -2.55022719 -1.52764589
19 H 1.0000 0.79352601 -2.71017701 -1.46072777
20 H 1.0000 0.06818579 -1.32245446 -2.24266407
21 H 1.0000 -0.78729097 -2.60904570 0.96957526
22 H 1.0000 -2.12247804 1.51246174 0.05855385
23 H 1.0000 2.10851139 1.49790006 0.10031942
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7600762514
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0858277451 0.0749644718 0.1035305885
****************************************************
* *
* 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 Thu Mar 10 17:01:50 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 17:02:02 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205446E+03 -0.15915E-05 0.59319E-04
20 -0.1848205488E+03 -0.71552E-07 0.17324E-06
30 -0.1848205488E+03 -0.53167E-07 0.15402E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 17:23:00 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205488E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450770400E+02 ( -0.96756E+00/electron)
hartree energy : 0.8357825891E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598307176E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069482143E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740335958E+03 ( 0.29306E+02/ion)
kinetic (planewave) : 0.1300297141E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771321071E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667483949E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671565178E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672439880E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138964286E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177790602E+01
orbital energies:
-0.1077339E+00 ( -2.932eV)
-0.1761641E+00 ( -4.794eV)
-0.1825509E+00 ( -4.968eV)
-0.1865321E+00 ( -5.076eV)
-0.1926009E+00 ( -5.241eV)
-0.1935387E+00 ( -5.266eV)
-0.2043456E+00 ( -5.561eV)
-0.2062619E+00 ( -5.613eV)
-0.2085059E+00 ( -5.674eV)
-0.2103922E+00 ( -5.725eV)
-0.2155328E+00 ( -5.865eV)
-0.2213747E+00 ( -6.024eV)
-0.2585690E+00 ( -7.036eV)
-0.2663257E+00 ( -7.247eV)
-0.2867555E+00 ( -7.803eV)
-0.3076335E+00 ( -8.371eV)
-0.3159251E+00 ( -8.597eV)
-0.3374592E+00 ( -9.183eV)
-0.3685854E+00 ( -10.030eV)
-0.3892201E+00 ( -10.591eV)
-0.4068935E+00 ( -11.072eV)
-0.4096960E+00 ( -11.148eV)
-0.4255697E+00 ( -11.580eV)
-0.4266239E+00 ( -11.609eV)
-0.4311983E+00 ( -11.734eV)
-0.4339819E+00 ( -11.809eV)
-0.4374549E+00 ( -11.904eV)
-0.4421686E+00 ( -12.032eV)
-0.4493295E+00 ( -12.227eV)
-0.4708757E+00 ( -12.813eV)
-0.4916699E+00 ( -13.379eV)
-0.5028795E+00 ( -13.684eV)
-0.5666796E+00 ( -15.420eV)
-0.6173305E+00 ( -16.799eV)
-0.6367068E+00 ( -17.326eV)
-0.6643625E+00 ( -18.078eV)
-0.7408261E+00 ( -20.159eV)
-0.7509976E+00 ( -20.436eV)
-0.8132003E+00 ( -22.128eV)
-0.9530891E+00 ( -25.935eV)
-0.9601000E+00 ( -26.126eV)
-0.9675984E+00 ( -26.330eV)
-0.9731278E+00 ( -26.480eV)
-0.1143067E+01 ( -31.105eV)
-0.1151029E+01 ( -31.321eV)
-0.1151388E+01 ( -31.331eV)
Total PSPW energy : -0.1848205488E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0006, -0.0248, 0.0001 )
spin down ( -0.0006, -0.0248, 0.0001 )
total ( -0.0006, -0.0248, 0.0001 )
ionic ( -0.0036, -0.0327, -0.0064 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2771, -0.6943, -0.5892 ) au
|mu| = 0.9518 au, 2.4191 Debye
Translation force removed: ( 0.00001 0.00004 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000051 0.000022 -0.000353 )
2 C ( -0.000121 0.000109 0.000017 )
3 O ( -0.000044 -0.000054 0.000115 )
4 C ( 0.000203 0.000074 0.000491 )
5 N ( 0.000192 0.000200 -0.000125 )
6 O ( 0.000065 -0.000425 0.000039 )
7 O ( -0.000508 0.000223 0.000027 )
8 C ( 0.000076 0.000159 -0.000288 )
9 C ( 0.000188 -0.000057 0.000218 )
10 N ( 0.000117 0.000120 -0.000013 )
11 O ( -0.000042 0.000045 -0.000025 )
12 O ( -0.000075 -0.000189 0.000001 )
13 C ( 0.000004 0.000043 -0.000323 )
14 C ( 0.000056 -0.000063 0.000522 )
15 N ( 0.000160 -0.000123 -0.000077 )
16 O ( -0.000093 0.000046 -0.000057 )
17 O ( -0.000066 -0.000005 -0.000112 )
18 H ( -0.000027 -0.000113 0.000029 )
19 H ( 0.000028 0.000078 -0.000045 )
20 H ( -0.000103 -0.000041 0.000008 )
21 H ( 0.000120 0.000037 -0.000041 )
22 H ( -0.000012 -0.000204 0.000040 )
23 H ( 0.000063 0.000016 -0.000100 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.137691E-02
|F|/nion = 0.598656E-04
max|Fatom|= 0.555917E-03 ( 0.029eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.117122E+02
main loop : 0.125770E+04
epilogue : 0.222889E+01
total : 0.127165E+04
cputime/step: 0.256674E+02 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.127165E+04 0.259520E+02 100.0 %
i/o time : 0.361869E+01 0.738507E-01 0.3 %
FFTs : 0.119367E+04 0.243606E+02 93.9 %
dot products : 0.358675E+00 0.731991E-02 0.0 %
geodesic : 0.342862E+00 0.699718E-02 0.0 %
ffm_dgemm : 0.548929E-01 0.112026E-02 0.0 %
fmf_dgemm : 0.251372E+00 0.513004E-02 0.0 %
mmm_dgemm : 0.528536E-02 0.107865E-03 0.0 %
m_diagonalize : 0.651548E-02 0.132969E-03 0.0 %
exchange correlation : 0.520460E+00 0.106216E-01 0.0 %
local pseudopotentials : 0.260138E-01 0.530894E-03 0.0 %
non-local pseudopotentials : 0.430095E+00 0.877744E-02 0.0 %
structure factors : 0.153005E-01 0.312255E-03 0.0 %
phase factors : 0.691720E-04 0.141167E-05 0.0 %
masking and packing : 0.525342E+00 0.107213E-01 0.0 %
queue fft : 0.424363E+01 0.866046E-01 0.3 %
queue fft (serial) : 0.204702E+01 0.417759E-01 0.2 %
queue fft (message passing): 0.210403E+01 0.429393E-01 0.2 %
HFX potential : 0.124995E+04 0.255092E+02 98.3 %
non-local psp FFM : 0.197072E+00 0.402187E-02 0.0 %
non-local psp FMF : 0.176516E+00 0.360236E-02 0.0 %
non-local psp FFM A : 0.121660E-01 0.248285E-03 0.0 %
non-local psp FFM B : 0.148322E+00 0.302698E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 17:23:02 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -184.82054883 -5.7D-06 0.00035 0.00008 0.00383 0.01621 23331.2
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 1.53001 0.00003
2 Stretch 1 3 1.41680 -0.00006
3 Stretch 1 4 1.51893 -0.00000
4 Stretch 1 14 1.50970 -0.00004
5 Stretch 2 18 1.07281 -0.00005
6 Stretch 2 19 1.06991 0.00002
7 Stretch 2 20 1.07549 0.00003
8 Stretch 3 21 0.94326 0.00011
9 Stretch 4 5 1.41011 -0.00026
10 Stretch 4 8 1.35087 0.00007
11 Stretch 5 6 1.22080 0.00029
12 Stretch 5 7 1.23738 0.00020
13 Stretch 8 9 1.38033 -0.00003
14 Stretch 8 22 1.06332 0.00008
15 Stretch 9 10 1.40588 0.00001
16 Stretch 9 13 1.39377 0.00004
17 Stretch 10 11 1.22587 -0.00009
18 Stretch 10 12 1.22586 0.00018
19 Stretch 13 14 1.34116 -0.00003
20 Stretch 13 23 1.06272 -0.00005
21 Stretch 14 15 1.43444 0.00002
22 Stretch 15 16 1.21696 0.00007
23 Stretch 15 17 1.22193 0.00007
24 Bend 1 2 18 109.91641 -0.00002
25 Bend 1 2 19 109.55755 0.00002
26 Bend 1 2 20 109.95711 -0.00001
27 Bend 1 3 21 104.54523 0.00003
28 Bend 1 4 5 117.98268 -0.00018
29 Bend 1 4 8 125.15266 0.00004
30 Bend 1 14 13 124.80469 0.00001
31 Bend 1 14 15 118.91525 0.00003
32 Bend 2 1 3 110.70190 -0.00001
33 Bend 2 1 4 109.48652 0.00005
34 Bend 2 1 14 111.53008 -0.00002
35 Bend 3 1 4 110.43114 -0.00004
36 Bend 3 1 14 107.05103 0.00003
37 Bend 4 1 14 107.57399 -0.00001
38 Bend 4 5 6 120.34869 -0.00006
39 Bend 4 5 7 118.08101 -0.00029
40 Bend 4 8 9 120.77021 -0.00006
41 Bend 4 8 22 119.47097 0.00014
42 Bend 5 4 8 116.86409 0.00014
43 Bend 6 5 7 121.56781 0.00035
44 Bend 8 9 10 120.27187 0.00002
45 Bend 8 9 13 119.54595 -0.00001
46 Bend 9 8 22 119.74954 -0.00008
47 Bend 9 10 11 118.70632 -0.00004
48 Bend 9 10 12 118.57718 0.00008
49 Bend 9 13 14 121.55090 0.00004
50 Bend 9 13 23 119.38771 -0.00001
51 Bend 10 9 13 120.12891 -0.00001
52 Bend 11 10 12 122.71585 -0.00004
53 Bend 13 14 15 116.26736 -0.00004
54 Bend 14 13 23 119.06091 -0.00003
55 Bend 14 15 16 118.72141 0.00005
56 Bend 14 15 17 118.64925 0.00002
57 Bend 16 15 17 122.62604 -0.00006
58 Bend 18 2 19 109.35462 0.00000
59 Bend 18 2 20 108.70167 0.00001
60 Bend 19 2 20 109.33448 0.00001
61 Torsion 1 4 5 6 -172.86659 -0.00007
62 Torsion 1 4 5 7 7.69859 -0.00003
63 Torsion 1 4 8 9 -3.12068 0.00003
64 Torsion 1 4 8 22 177.99040 0.00002
65 Torsion 1 14 13 9 1.72773 -0.00003
66 Torsion 1 14 13 23 -178.52680 -0.00003
67 Torsion 1 14 15 16 10.93750 0.00002
68 Torsion 1 14 15 17 -169.70540 0.00005
69 Torsion 2 1 3 21 -67.03891 -0.00003
70 Torsion 2 1 4 5 66.81032 0.00005
71 Torsion 2 1 4 8 -113.47382 -0.00002
72 Torsion 2 1 14 13 112.92465 0.00007
73 Torsion 2 1 14 15 -65.72785 0.00000
74 Torsion 3 1 2 18 67.30211 0.00002
75 Torsion 3 1 2 19 -52.88280 0.00002
76 Torsion 3 1 2 20 -173.06820 0.00001
77 Torsion 3 1 4 5 -55.32861 0.00006
78 Torsion 3 1 4 8 124.38726 -0.00001
79 Torsion 3 1 14 13 -125.84403 0.00005
80 Torsion 3 1 14 15 55.50347 -0.00001
81 Torsion 4 1 2 18 -54.67460 0.00005
82 Torsion 4 1 2 19 -174.85951 0.00005
83 Torsion 4 1 2 20 64.95509 0.00003
84 Torsion 4 1 3 21 54.38233 0.00000
85 Torsion 4 1 14 13 -7.14909 0.00002
86 Torsion 4 1 14 15 174.19841 -0.00005
87 Torsion 4 8 9 10 179.01794 -0.00001
88 Torsion 4 8 9 13 -3.63278 -0.00004
89 Torsion 5 4 1 14 -171.82934 0.00005
90 Torsion 5 4 8 9 176.59805 -0.00004
91 Torsion 5 4 8 22 -2.29087 -0.00005
92 Torsion 6 5 4 8 7.39383 0.00000
93 Torsion 7 5 4 8 -172.04100 0.00004
94 Torsion 8 4 1 14 7.88653 -0.00002
95 Torsion 8 9 10 11 -0.25230 0.00000
96 Torsion 8 9 10 12 -179.96645 -0.00000
97 Torsion 8 9 13 14 4.34992 0.00004
98 Torsion 8 9 13 23 -175.39475 0.00004
99 Torsion 9 13 14 15 -179.58760 0.00004
100 Torsion 10 9 8 22 -2.09622 0.00001
101 Torsion 10 9 13 14 -178.29695 0.00001
102 Torsion 10 9 13 23 1.95839 0.00001
103 Torsion 11 10 9 13 -177.58606 0.00003
104 Torsion 12 10 9 13 2.69979 0.00003
105 Torsion 13 9 8 22 175.25307 -0.00002
106 Torsion 13 14 15 16 -167.82867 -0.00004
107 Torsion 13 14 15 17 11.52842 -0.00000
108 Torsion 14 1 2 18 -173.61557 0.00003
109 Torsion 14 1 2 19 66.19953 0.00004
110 Torsion 14 1 2 20 -53.98588 0.00002
111 Torsion 14 1 3 21 171.20769 -0.00001
112 Torsion 15 14 13 23 0.15787 0.00003
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 17:23:02 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 17:23:14 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205416E+03 -0.39809E-05 0.21460E-03
20 -0.1848205521E+03 -0.16885E-06 0.45405E-06
30 -0.1848205523E+03 -0.90607E-07 0.13496E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 17:45:04 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205523E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450842322E+02 ( -0.96757E+00/electron)
hartree energy : 0.8357589218E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598300093E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069479973E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740106933E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300292835E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771274283E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667367622E+01 ( -0.14494E+00/electron)
V_Coul (planewave) : 0.1671517844E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672430061E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138959946E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177797056E+01
orbital energies:
-0.1077639E+00 ( -2.932eV)
-0.1762117E+00 ( -4.795eV)
-0.1825824E+00 ( -4.968eV)
-0.1865324E+00 ( -5.076eV)
-0.1925840E+00 ( -5.241eV)
-0.1934580E+00 ( -5.264eV)
-0.2043923E+00 ( -5.562eV)
-0.2062906E+00 ( -5.613eV)
-0.2085358E+00 ( -5.675eV)
-0.2104223E+00 ( -5.726eV)
-0.2154010E+00 ( -5.861eV)
-0.2214200E+00 ( -6.025eV)
-0.2586170E+00 ( -7.037eV)
-0.2663575E+00 ( -7.248eV)
-0.2867268E+00 ( -7.802eV)
-0.3076596E+00 ( -8.372eV)
-0.3159716E+00 ( -8.598eV)
-0.3374663E+00 ( -9.183eV)
-0.3686035E+00 ( -10.030eV)
-0.3892409E+00 ( -10.592eV)
-0.4068980E+00 ( -11.072eV)
-0.4097047E+00 ( -11.149eV)
-0.4255254E+00 ( -11.579eV)
-0.4266306E+00 ( -11.609eV)
-0.4312253E+00 ( -11.734eV)
-0.4339913E+00 ( -11.810eV)
-0.4374753E+00 ( -11.904eV)
-0.4421297E+00 ( -12.031eV)
-0.4493372E+00 ( -12.227eV)
-0.4708764E+00 ( -12.813eV)
-0.4917321E+00 ( -13.381eV)
-0.5027862E+00 ( -13.682eV)
-0.5667300E+00 ( -15.422eV)
-0.6173437E+00 ( -16.799eV)
-0.6367368E+00 ( -17.327eV)
-0.6644073E+00 ( -18.080eV)
-0.7408672E+00 ( -20.160eV)
-0.7510331E+00 ( -20.437eV)
-0.8132532E+00 ( -22.130eV)
-0.9530307E+00 ( -25.933eV)
-0.9601105E+00 ( -26.126eV)
-0.9676248E+00 ( -26.331eV)
-0.9729787E+00 ( -26.476eV)
-0.1143073E+01 ( -31.105eV)
-0.1151060E+01 ( -31.322eV)
-0.1151413E+01 ( -31.332eV)
Total PSPW energy : -0.1848205523E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0005, -0.0247, -0.0001 )
spin down ( -0.0005, -0.0247, -0.0001 )
total ( -0.0005, -0.0247, -0.0001 )
ionic ( -0.0035, -0.0326, -0.0066 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2748, -0.6933, -0.5888 ) au
|mu| = 0.9501 au, 2.4149 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.117964E+02
main loop : 0.131009E+04
epilogue : 0.217821E+01
total : 0.132407E+04
cputime/step: 0.256881E+02 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.132407E+04 0.259621E+02 100.0 %
i/o time : 0.364946E+01 0.715581E-01 0.3 %
FFTs : 0.124246E+04 0.243620E+02 93.8 %
dot products : 0.339846E+00 0.666366E-02 0.0 %
geodesic : 0.357246E+00 0.700483E-02 0.0 %
ffm_dgemm : 0.571379E-01 0.112035E-02 0.0 %
fmf_dgemm : 0.263705E+00 0.517069E-02 0.0 %
mmm_dgemm : 0.540036E-02 0.105889E-03 0.0 %
m_diagonalize : 0.666962E-02 0.130777E-03 0.0 %
exchange correlation : 0.540004E+00 0.105883E-01 0.0 %
local pseudopotentials : 0.716439E-02 0.140478E-03 0.0 %
non-local pseudopotentials : 0.415480E+00 0.814666E-02 0.0 %
structure factors : 0.154854E-01 0.303635E-03 0.0 %
phase factors : 0.745050E-04 0.146088E-05 0.0 %
masking and packing : 0.544859E+00 0.106835E-01 0.0 %
queue fft : 0.443105E+01 0.868833E-01 0.3 %
queue fft (serial) : 0.213405E+01 0.418442E-01 0.2 %
queue fft (message passing): 0.220004E+01 0.431381E-01 0.2 %
HFX potential : 0.130208E+04 0.255311E+02 98.3 %
non-local psp FFM : 0.206802E+00 0.405495E-02 0.0 %
non-local psp FMF : 0.185094E+00 0.362929E-02 0.0 %
non-local psp FFM A : 0.123263E-01 0.241693E-03 0.0 %
non-local psp FFM B : 0.154401E+00 0.302746E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 17:45:06 2022 <<<
Line search:
step= 1.00 grad=-5.6D-06 hess= 2.1D-06 energy= -184.820552 mode=downhill
new step= 1.31 predicted energy= -184.820553
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00366069 -1.26356696 -0.09459326
2 C 6.0000 -0.02131704 -2.01720198 -1.42564718
3 O 8.0000 0.04825591 -2.17056781 0.99360924
4 C 6.0000 -1.22257159 -0.37306339 0.00646241
5 N 7.0000 -2.48516530 -0.99425370 0.10185851
6 O 8.0000 -3.50712953 -0.32836246 0.05309263
7 O 8.0000 -2.52142130 -2.22259690 0.24542838
8 C 6.0000 -1.20470498 0.97770508 0.01668000
9 C 6.0000 -0.00947212 1.66786371 -0.00319390
10 N 7.0000 -0.00231448 3.07376659 -0.01297372
11 O 8.0000 -1.07435897 3.66882248 -0.00851837
12 O 8.0000 1.07722786 3.65390060 -0.03103161
13 C 6.0000 1.19183325 0.96266083 0.04173561
14 C 6.0000 1.22072756 -0.37802534 0.01851931
15 N 7.0000 2.51854944 -0.98599116 0.07902272
16 O 8.0000 2.61942118 -2.17458697 -0.16257032
17 O 8.0000 3.48018787 -0.28668092 0.36008823
18 H 1.0000 -0.94432663 -2.55520280 -1.52414391
19 H 1.0000 0.79627047 -2.70618837 -1.46247440
20 H 1.0000 0.06186634 -1.32260668 -2.24255811
21 H 1.0000 -0.78645409 -2.60900025 0.97022243
22 H 1.0000 -2.12279091 1.51229667 0.05865393
23 H 1.0000 2.10826203 1.49756374 0.10003612
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7037493380
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1071731054 0.0929183798 0.0673725500
****************************************************
* *
* 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 Thu Mar 10 17:45:06 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 17:45:18 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205516E+03 -0.39978E-06 0.20971E-04
20 -0.1848205527E+03 -0.83030E-07 0.43843E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 18:01:08 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205527E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450873842E+02 ( -0.96758E+00/electron)
hartree energy : 0.8357514482E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598297502E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069479283E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740035512E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300291275E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771259586E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667325677E+01 ( -0.14494E+00/electron)
V_Coul (planewave) : 0.1671502896E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672426493E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138958566E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177799799E+01
orbital energies:
-0.1077743E+00 ( -2.933eV)
-0.1762241E+00 ( -4.795eV)
-0.1825899E+00 ( -4.969eV)
-0.1865320E+00 ( -5.076eV)
-0.1925794E+00 ( -5.240eV)
-0.1934424E+00 ( -5.264eV)
-0.2044036E+00 ( -5.562eV)
-0.2062971E+00 ( -5.614eV)
-0.2085433E+00 ( -5.675eV)
-0.2104296E+00 ( -5.726eV)
-0.2153735E+00 ( -5.861eV)
-0.2214395E+00 ( -6.026eV)
-0.2586325E+00 ( -7.038eV)
-0.2663683E+00 ( -7.248eV)
-0.2867154E+00 ( -7.802eV)
-0.3076671E+00 ( -8.372eV)
-0.3159867E+00 ( -8.599eV)
-0.3374676E+00 ( -9.183eV)
-0.3686079E+00 ( -10.030eV)
-0.3892492E+00 ( -10.592eV)
-0.4068990E+00 ( -11.072eV)
-0.4097073E+00 ( -11.149eV)
-0.4255138E+00 ( -11.579eV)
-0.4266353E+00 ( -11.609eV)
-0.4312315E+00 ( -11.735eV)
-0.4339917E+00 ( -11.810eV)
-0.4374806E+00 ( -11.905eV)
-0.4421287E+00 ( -12.031eV)
-0.4493406E+00 ( -12.227eV)
-0.4708777E+00 ( -12.813eV)
-0.4917482E+00 ( -13.381eV)
-0.5027656E+00 ( -13.681eV)
-0.5667444E+00 ( -15.422eV)
-0.6173476E+00 ( -16.799eV)
-0.6367476E+00 ( -17.327eV)
-0.6644218E+00 ( -18.080eV)
-0.7408788E+00 ( -20.160eV)
-0.7510477E+00 ( -20.437eV)
-0.8132703E+00 ( -22.130eV)
-0.9530148E+00 ( -25.933eV)
-0.9601107E+00 ( -26.126eV)
-0.9676288E+00 ( -26.331eV)
-0.9729418E+00 ( -26.475eV)
-0.1143072E+01 ( -31.105eV)
-0.1151067E+01 ( -31.322eV)
-0.1151433E+01 ( -31.332eV)
Total PSPW energy : -0.1848205527E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0004, -0.0247, -0.0002 )
spin down ( -0.0004, -0.0247, -0.0002 )
total ( -0.0004, -0.0247, -0.0002 )
ionic ( -0.0034, -0.0326, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2746, -0.6930, -0.5885 ) au
|mu| = 0.9498 au, 2.4139 Debye
Translation force removed: ( 0.00004 0.00005 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000048 -0.000214 -0.000130 )
2 C ( -0.000160 0.000056 -0.000069 )
3 O ( -0.000184 0.000176 -0.000122 )
4 C ( -0.000162 -0.000032 0.000430 )
5 N ( -0.000200 -0.000095 -0.000148 )
6 O ( 0.000195 0.000296 0.000062 )
7 O ( 0.000045 -0.000106 0.000151 )
8 C ( 0.000096 -0.000028 -0.000218 )
9 C ( 0.000016 -0.000044 0.000177 )
10 N ( -0.000200 0.000124 -0.000039 )
11 O ( 0.000244 -0.000241 0.000027 )
12 O ( 0.000111 -0.000019 -0.000001 )
13 C ( 0.000115 0.000074 -0.000261 )
14 C ( 0.000020 0.000175 0.000314 )
15 N ( -0.000031 -0.000291 -0.000094 )
16 O ( -0.000067 0.000199 0.000001 )
17 O ( 0.000073 -0.000035 -0.000056 )
18 H ( -0.000017 -0.000032 0.000052 )
19 H ( 0.000014 -0.000017 -0.000009 )
20 H ( -0.000118 -0.000015 0.000031 )
21 H ( 0.000006 -0.000059 0.000001 )
22 H ( -0.000083 -0.000146 0.000031 )
23 H ( 0.000057 0.000025 -0.000076 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.115388E-02
|F|/nion = 0.501689E-04
max|Fatom|= 0.460424E-03 ( 0.024eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.116051E+02
main loop : 0.949911E+03
epilogue : 0.220670E+01
total : 0.963722E+03
cputime/step: 0.256733E+02 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.963724E+03 0.260466E+02 100.0 %
i/o time : 0.351112E+01 0.948950E-01 0.4 %
FFTs : 0.901079E+03 0.243535E+02 93.5 %
dot products : 0.276948E+00 0.748508E-02 0.0 %
geodesic : 0.260796E+00 0.704853E-02 0.0 %
ffm_dgemm : 0.417066E-01 0.112720E-02 0.0 %
fmf_dgemm : 0.192838E+00 0.521185E-02 0.0 %
mmm_dgemm : 0.395049E-02 0.106770E-03 0.0 %
m_diagonalize : 0.497886E-02 0.134564E-03 0.0 %
exchange correlation : 0.392452E+00 0.106068E-01 0.0 %
local pseudopotentials : 0.249718E-01 0.674912E-03 0.0 %
non-local pseudopotentials : 0.336314E+00 0.908957E-02 0.0 %
structure factors : 0.118828E-01 0.321157E-03 0.0 %
phase factors : 0.687360E-04 0.185773E-05 0.0 %
masking and packing : 0.402438E+00 0.108767E-01 0.0 %
queue fft : 0.321453E+01 0.868791E-01 0.3 %
queue fft (serial) : 0.154382E+01 0.417247E-01 0.2 %
queue fft (message passing): 0.160102E+01 0.432709E-01 0.2 %
HFX potential : 0.943998E+03 0.255135E+02 98.0 %
non-local psp FFM : 0.149019E+00 0.402754E-02 0.0 %
non-local psp FMF : 0.136236E+00 0.368206E-02 0.0 %
non-local psp FFM A : 0.898872E-02 0.242938E-03 0.0 %
non-local psp FFM B : 0.111952E+00 0.302572E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 37
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 18:01:10 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -184.82055270 -3.9D-06 0.00030 0.00007 0.00268 0.01194 25619.3
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 1.52980 0.00001
2 Stretch 1 3 1.41733 0.00020
3 Stretch 1 4 1.51883 0.00008
4 Stretch 1 14 1.50938 -0.00024
5 Stretch 2 18 1.07289 0.00002
6 Stretch 2 19 1.06982 -0.00005
7 Stretch 2 20 1.07551 0.00003
8 Stretch 3 21 0.94314 -0.00001
9 Stretch 4 5 1.41036 0.00009
10 Stretch 4 8 1.35093 0.00015
11 Stretch 5 6 1.22074 0.00002
12 Stretch 5 7 1.23724 -0.00013
13 Stretch 8 9 1.38032 -0.00010
14 Stretch 8 22 1.06322 -0.00000
15 Stretch 9 10 1.40596 0.00010
16 Stretch 9 13 1.39372 0.00006
17 Stretch 10 11 1.22613 0.00030
18 Stretch 10 12 1.22568 -0.00007
19 Stretch 13 14 1.34120 0.00003
20 Stretch 13 23 1.06271 -0.00006
21 Stretch 14 15 1.43444 -0.00002
22 Stretch 15 16 1.21709 0.00024
23 Stretch 15 17 1.22179 -0.00006
24 Bend 1 2 18 109.93517 0.00000
25 Bend 1 2 19 109.55687 0.00001
26 Bend 1 2 20 109.96557 0.00001
27 Bend 1 3 21 104.51294 -0.00002
28 Bend 1 4 5 117.97105 -0.00018
29 Bend 1 4 8 125.17427 0.00003
30 Bend 1 14 13 124.77769 0.00001
31 Bend 1 14 15 118.94948 0.00003
32 Bend 2 1 3 110.68888 -0.00001
33 Bend 2 1 4 109.48409 0.00000
34 Bend 2 1 14 111.55502 -0.00001
35 Bend 3 1 4 110.45782 0.00003
36 Bend 3 1 14 107.00992 -0.00002
37 Bend 4 1 14 107.57944 0.00001
38 Bend 4 5 6 120.43084 0.00025
39 Bend 4 5 7 118.12289 -0.00008
40 Bend 4 8 9 120.74929 -0.00010
41 Bend 4 8 22 119.44748 0.00015
42 Bend 5 4 8 116.85438 0.00015
43 Bend 6 5 7 121.44400 -0.00016
44 Bend 8 9 10 120.29732 0.00003
45 Bend 8 9 13 119.53167 -0.00005
46 Bend 9 8 22 119.79352 -0.00005
47 Bend 9 10 11 118.73887 0.00008
48 Bend 9 10 12 118.54733 -0.00002
49 Bend 9 13 14 121.58769 0.00011
50 Bend 9 13 23 119.36551 -0.00004
51 Bend 10 9 13 120.11931 0.00002
52 Bend 11 10 12 122.71314 -0.00006
53 Bend 13 14 15 116.25929 -0.00004
54 Bend 14 13 23 119.04627 -0.00007
55 Bend 14 15 16 118.71974 0.00003
56 Bend 14 15 17 118.63471 -0.00004
57 Bend 16 15 17 122.64254 0.00001
58 Bend 18 2 19 109.35160 -0.00001
59 Bend 18 2 20 108.70271 -0.00000
60 Bend 19 2 20 109.30963 -0.00001
61 Torsion 1 4 5 6 -172.78741 0.00000
62 Torsion 1 4 5 7 7.75239 -0.00007
63 Torsion 1 4 8 9 -3.14487 0.00003
64 Torsion 1 4 8 22 177.99089 0.00002
65 Torsion 1 14 13 9 1.76454 -0.00003
66 Torsion 1 14 13 23 -178.50232 -0.00002
67 Torsion 1 14 15 16 10.88298 0.00001
68 Torsion 1 14 15 17 -169.73133 0.00002
69 Torsion 2 1 3 21 -67.02065 -0.00003
70 Torsion 2 1 4 5 66.71112 0.00001
71 Torsion 2 1 4 8 -113.49657 -0.00003
72 Torsion 2 1 14 13 112.92723 0.00004
73 Torsion 2 1 14 15 -65.68099 0.00001
74 Torsion 3 1 2 18 66.98812 0.00004
75 Torsion 3 1 2 19 -53.20432 0.00004
76 Torsion 3 1 2 20 -173.36393 0.00004
77 Torsion 3 1 4 5 -55.42731 0.00001
78 Torsion 3 1 4 8 124.36500 -0.00003
79 Torsion 3 1 14 13 -125.86918 0.00001
80 Torsion 3 1 14 15 55.52260 -0.00002
81 Torsion 4 1 2 18 -55.01189 0.00001
82 Torsion 4 1 2 19 -175.20433 0.00001
83 Torsion 4 1 2 20 64.63606 0.00001
84 Torsion 4 1 3 21 54.40672 -0.00002
85 Torsion 4 1 14 13 -7.16185 0.00003
86 Torsion 4 1 14 15 174.22993 0.00000
87 Torsion 4 8 9 10 179.02524 -0.00001
88 Torsion 4 8 9 13 -3.58649 -0.00002
89 Torsion 5 4 1 14 -171.89642 0.00001
90 Torsion 5 4 8 9 176.64953 -0.00000
91 Torsion 5 4 8 22 -2.21471 -0.00002
92 Torsion 6 5 4 8 7.40288 0.00004
93 Torsion 7 5 4 8 -172.05732 -0.00003
94 Torsion 8 4 1 14 7.89589 -0.00002
95 Torsion 8 9 10 11 -0.26660 -0.00001
96 Torsion 8 9 10 12 -179.97842 0.00001
97 Torsion 8 9 13 14 4.29780 0.00003
98 Torsion 8 9 13 23 -175.43451 0.00002
99 Torsion 9 13 14 15 -179.59347 -0.00000
100 Torsion 10 9 8 22 -2.11443 0.00001
101 Torsion 10 9 13 14 -178.30922 0.00002
102 Torsion 10 9 13 23 1.95848 0.00001
103 Torsion 11 10 9 13 -177.63945 -0.00000
104 Torsion 12 10 9 13 2.64873 0.00002
105 Torsion 13 9 8 22 175.27384 -0.00001
106 Torsion 13 14 15 16 -167.84232 -0.00002
107 Torsion 13 14 15 17 11.54337 -0.00001
108 Torsion 14 1 2 18 -173.97360 0.00000
109 Torsion 14 1 2 19 65.83397 0.00000
110 Torsion 14 1 2 20 -54.32564 0.00000
111 Torsion 14 1 3 21 171.22924 -0.00000
112 Torsion 15 14 13 23 0.13966 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 18:01:10 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 18:01:22 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205497E+03 -0.22526E-05 0.11281E-03
20 -0.1848205556E+03 -0.10098E-06 0.24919E-06
30 -0.1848205557E+03 -0.75310E-07 0.32017E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 18:22:20 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205557E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450856674E+02 ( -0.96758E+00/electron)
hartree energy : 0.8357684107E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598326940E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069490043E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740201379E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300308208E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771294092E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667663373E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671536821E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672465287E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138980086E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177794509E+01
orbital energies:
-0.1077321E+00 ( -2.932eV)
-0.1762054E+00 ( -4.795eV)
-0.1825919E+00 ( -4.969eV)
-0.1865450E+00 ( -5.076eV)
-0.1925708E+00 ( -5.240eV)
-0.1934804E+00 ( -5.265eV)
-0.2043797E+00 ( -5.561eV)
-0.2062954E+00 ( -5.614eV)
-0.2085231E+00 ( -5.674eV)
-0.2104235E+00 ( -5.726eV)
-0.2154109E+00 ( -5.862eV)
-0.2214252E+00 ( -6.025eV)
-0.2586173E+00 ( -7.037eV)
-0.2663253E+00 ( -7.247eV)
-0.2867145E+00 ( -7.802eV)
-0.3076684E+00 ( -8.372eV)
-0.3159894E+00 ( -8.599eV)
-0.3374635E+00 ( -9.183eV)
-0.3686092E+00 ( -10.030eV)
-0.3892255E+00 ( -10.591eV)
-0.4069046E+00 ( -11.073eV)
-0.4097073E+00 ( -11.149eV)
-0.4254975E+00 ( -11.578eV)
-0.4266457E+00 ( -11.610eV)
-0.4312045E+00 ( -11.734eV)
-0.4340053E+00 ( -11.810eV)
-0.4374892E+00 ( -11.905eV)
-0.4421269E+00 ( -12.031eV)
-0.4493482E+00 ( -12.227eV)
-0.4708873E+00 ( -12.814eV)
-0.4917282E+00 ( -13.381eV)
-0.5027562E+00 ( -13.681eV)
-0.5667310E+00 ( -15.422eV)
-0.6173046E+00 ( -16.798eV)
-0.6367168E+00 ( -17.326eV)
-0.6644294E+00 ( -18.080eV)
-0.7408314E+00 ( -20.159eV)
-0.7510328E+00 ( -20.437eV)
-0.8132352E+00 ( -22.129eV)
-0.9530667E+00 ( -25.934eV)
-0.9601692E+00 ( -26.128eV)
-0.9676597E+00 ( -26.332eV)
-0.9729701E+00 ( -26.476eV)
-0.1143114E+01 ( -31.106eV)
-0.1151094E+01 ( -31.323eV)
-0.1151431E+01 ( -31.332eV)
Total PSPW energy : -0.1848205557E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0003, -0.0246, -0.0003 )
spin down ( -0.0003, -0.0246, -0.0003 )
total ( -0.0003, -0.0246, -0.0003 )
ionic ( -0.0033, -0.0325, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2760, -0.6940, -0.5887 ) au
|mu| = 0.9510 au, 2.4170 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.115682E+02
main loop : 0.125847E+04
epilogue : 0.204376E+01
total : 0.127209E+04
cputime/step: 0.256831E+02 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.127209E+04 0.259610E+02 100.0 %
i/o time : 0.328345E+01 0.670093E-01 0.3 %
FFTs : 0.119321E+04 0.243513E+02 93.8 %
dot products : 0.326967E+00 0.667279E-02 0.0 %
geodesic : 0.346829E+00 0.707814E-02 0.0 %
ffm_dgemm : 0.588468E-01 0.120096E-02 0.0 %
fmf_dgemm : 0.254206E+00 0.518788E-02 0.0 %
mmm_dgemm : 0.513594E-02 0.104815E-03 0.0 %
m_diagonalize : 0.623522E-02 0.127249E-03 0.0 %
exchange correlation : 0.519778E+00 0.106077E-01 0.0 %
local pseudopotentials : 0.627185E-02 0.127997E-03 0.0 %
non-local pseudopotentials : 0.403227E+00 0.822913E-02 0.0 %
structure factors : 0.149551E-01 0.305206E-03 0.0 %
phase factors : 0.780270E-04 0.159239E-05 0.0 %
masking and packing : 0.528825E+00 0.107923E-01 0.0 %
queue fft : 0.424439E+01 0.866202E-01 0.3 %
queue fft (serial) : 0.204311E+01 0.416961E-01 0.2 %
queue fft (message passing): 0.210902E+01 0.430413E-01 0.2 %
HFX potential : 0.125079E+04 0.255263E+02 98.3 %
non-local psp FFM : 0.198090E+00 0.404265E-02 0.0 %
non-local psp FMF : 0.182273E+00 0.371986E-02 0.0 %
non-local psp FFM A : 0.119800E-01 0.244490E-03 0.0 %
non-local psp FFM B : 0.149077E+00 0.304239E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 18:22:22 2022 <<<
Line search:
step= 1.00 grad=-3.6D-06 hess= 6.3D-07 energy= -184.820556 mode=downhill
new step= 2.89 predicted energy= -184.820558
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00373737 -1.26335119 -0.09409199
2 C 6.0000 -0.02244394 -2.01698089 -1.42473412
3 O 8.0000 0.04825489 -2.16994613 0.99435830
4 C 6.0000 -1.22247288 -0.37392642 0.00735471
5 N 7.0000 -2.48584155 -0.99402045 0.09965853
6 O 8.0000 -3.50565176 -0.32511623 0.04825868
7 O 8.0000 -2.52434418 -2.22241547 0.24432355
8 C 6.0000 -1.20452260 0.97650004 0.01655917
9 C 6.0000 -0.00926750 1.66733864 -0.00257213
10 N 7.0000 -0.00125171 3.07300593 -0.01236747
11 O 8.0000 -1.07269076 3.66785695 -0.00820742
12 O 8.0000 1.07903577 3.65211820 -0.02922135
13 C 6.0000 1.19246218 0.96331814 0.04129824
14 C 6.0000 1.22115230 -0.37740236 0.01957402
15 N 7.0000 2.51904544 -0.98544866 0.07914910
16 O 8.0000 2.61918123 -2.17372363 -0.16174788
17 O 8.0000 3.48108763 -0.28604392 0.35883545
18 H 1.0000 -0.94196855 -2.56181445 -1.51877920
19 H 1.0000 0.80021444 -2.69979517 -1.46539361
20 H 1.0000 0.05183661 -1.32179638 -2.24190420
21 H 1.0000 -0.78596705 -2.60902480 0.97056453
22 H 1.0000 -2.12408492 1.50831060 0.05825719
23 H 1.0000 2.10873519 1.49904167 0.09853262
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7967275673
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1573823478 0.1218743341 0.0368129682
****************************************************
* *
* 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 Thu Mar 10 18:22:23 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 18:22:34 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205348E+03 -0.77687E-05 0.40173E-03
20 -0.1848205550E+03 -0.33642E-06 0.84981E-06
30 -0.1848205558E+03 -0.80137E-07 0.14810E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 18:46:57 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205558E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450863346E+02 ( -0.96758E+00/electron)
hartree energy : 0.8358002298E+03 ( 0.18170E+02/electron)
exc-corr energy : -0.3598383505E+02 ( -0.78226E+00/electron)
HF exchange energy : -0.1069510692E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740516377E+03 ( 0.29307E+02/ion)
kinetic (planewave) : 0.1300340545E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771359254E+04 ( -0.38508E+02/electron)
V_nl (planewave) : -0.6668281973E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671600460E+04 ( 0.36339E+02/electron)
V_xc. (planewave) : -0.4672539789E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139021385E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177787424E+01
orbital energies:
-0.1076602E+00 ( -2.930eV)
-0.1761761E+00 ( -4.794eV)
-0.1825874E+00 ( -4.968eV)
-0.1865718E+00 ( -5.077eV)
-0.1925588E+00 ( -5.240eV)
-0.1935592E+00 ( -5.267eV)
-0.2043364E+00 ( -5.560eV)
-0.2062864E+00 ( -5.613eV)
-0.2084818E+00 ( -5.673eV)
-0.2104134E+00 ( -5.726eV)
-0.2154841E+00 ( -5.864eV)
-0.2213993E+00 ( -6.025eV)
-0.2585982E+00 ( -7.037eV)
-0.2662535E+00 ( -7.245eV)
-0.2867209E+00 ( -7.802eV)
-0.3076780E+00 ( -8.372eV)
-0.3160062E+00 ( -8.599eV)
-0.3374652E+00 ( -9.183eV)
-0.3686212E+00 ( -10.031eV)
-0.3891842E+00 ( -10.590eV)
-0.4069141E+00 ( -11.073eV)
-0.4097128E+00 ( -11.149eV)
-0.4254689E+00 ( -11.578eV)
-0.4266721E+00 ( -11.610eV)
-0.4311643E+00 ( -11.733eV)
-0.4340283E+00 ( -11.811eV)
-0.4375092E+00 ( -11.905eV)
-0.4421250E+00 ( -12.031eV)
-0.4493673E+00 ( -12.228eV)
-0.4709055E+00 ( -12.814eV)
-0.4916961E+00 ( -13.380eV)
-0.5027426E+00 ( -13.680eV)
-0.5667147E+00 ( -15.421eV)
-0.6172356E+00 ( -16.796eV)
-0.6366637E+00 ( -17.325eV)
-0.6644540E+00 ( -18.081eV)
-0.7407486E+00 ( -20.157eV)
-0.7510149E+00 ( -20.436eV)
-0.8131821E+00 ( -22.128eV)
-0.9531711E+00 ( -25.937eV)
-0.9602705E+00 ( -26.130eV)
-0.9677221E+00 ( -26.333eV)
-0.9730262E+00 ( -26.478eV)
-0.1143185E+01 ( -31.108eV)
-0.1151143E+01 ( -31.324eV)
-0.1151437E+01 ( -31.332eV)
Total PSPW energy : -0.1848205558E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, -0.0245, -0.0004 )
spin down ( 0.0000, -0.0245, -0.0004 )
total ( 0.0000, -0.0245, -0.0004 )
ionic ( -0.0031, -0.0324, -0.0069 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2788, -0.6955, -0.5887 ) au
|mu| = 0.9529 au, 2.4219 Debye
Translation force removed: ( 0.00002 0.00002 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000104 -0.000126 0.000126 )
2 C ( 0.000146 -0.000036 -0.000127 )
3 O ( -0.000121 -0.000015 -0.000079 )
4 C ( 0.000100 -0.000005 0.000123 )
5 N ( 0.000044 -0.000077 0.000041 )
6 O ( -0.000148 -0.000281 0.000122 )
7 O ( 0.000036 0.000389 0.000074 )
8 C ( 0.000222 0.000260 -0.000043 )
9 C ( -0.000081 -0.000078 0.000026 )
10 N ( 0.000224 -0.000248 0.000089 )
11 O ( -0.000304 0.000349 -0.000026 )
12 O ( -0.000136 0.000130 -0.000078 )
13 C ( 0.000098 -0.000164 -0.000063 )
14 C ( 0.000042 0.000038 -0.000041 )
15 N ( -0.000197 0.000306 -0.000052 )
16 O ( 0.000098 -0.000449 -0.000090 )
17 O ( 0.000066 -0.000033 0.000006 )
18 H ( 0.000052 0.000021 0.000081 )
19 H ( -0.000036 -0.000003 -0.000061 )
20 H ( -0.000128 0.000033 0.000002 )
21 H ( -0.000053 -0.000100 0.000039 )
22 H ( 0.000031 0.000209 0.000002 )
23 H ( -0.000084 -0.000086 -0.000051 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.119695E-02
|F|/nion = 0.520415E-04
max|Fatom|= 0.468123E-03 ( 0.024eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.115325E+02
main loop : 0.146284E+04
epilogue : 0.218967E+01
total : 0.147656E+04
cputime/step: 0.256639E+02 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.147657E+04 0.259047E+02 100.0 %
i/o time : 0.337029E+01 0.591279E-01 0.2 %
FFTs : 0.138760E+04 0.243439E+02 94.0 %
dot products : 0.421079E+00 0.738735E-02 0.0 %
geodesic : 0.419204E+00 0.735446E-02 0.0 %
ffm_dgemm : 0.743816E-01 0.130494E-02 0.0 %
fmf_dgemm : 0.303395E+00 0.532272E-02 0.0 %
mmm_dgemm : 0.601664E-02 0.105555E-03 0.0 %
m_diagonalize : 0.716534E-02 0.125708E-03 0.0 %
exchange correlation : 0.605148E+00 0.106166E-01 0.0 %
local pseudopotentials : 0.255786E-01 0.448747E-03 0.0 %
non-local pseudopotentials : 0.503327E+00 0.883029E-02 0.0 %
structure factors : 0.180389E-01 0.316472E-03 0.0 %
phase factors : 0.854990E-04 0.149998E-05 0.0 %
masking and packing : 0.608729E+00 0.106795E-01 0.0 %
queue fft : 0.493524E+01 0.865831E-01 0.3 %
queue fft (serial) : 0.237135E+01 0.416027E-01 0.2 %
queue fft (message passing): 0.245595E+01 0.430868E-01 0.2 %
HFX potential : 0.145383E+04 0.255058E+02 98.5 %
non-local psp FFM : 0.231372E+00 0.405915E-02 0.0 %
non-local psp FMF : 0.210815E+00 0.369851E-02 0.0 %
non-local psp FFM A : 0.140323E-01 0.246180E-03 0.0 %
non-local psp FFM B : 0.173341E+00 0.304107E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 18:46:59 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -184.82055579 -3.1D-06 0.00045 0.00011 0.00425 0.01895 28368.3
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 1.52946 -0.00009
2 Stretch 1 3 1.41726 -0.00003
3 Stretch 1 4 1.51821 -0.00011
4 Stretch 1 14 1.50994 0.00012
5 Stretch 2 18 1.07295 0.00009
6 Stretch 2 19 1.06989 0.00000
7 Stretch 2 20 1.07544 -0.00002
8 Stretch 3 21 0.94302 -0.00011
9 Stretch 4 5 1.41037 -0.00007
10 Stretch 4 8 1.35058 -0.00027
11 Stretch 5 6 1.22069 0.00004
12 Stretch 5 7 1.23748 0.00037
13 Stretch 8 9 1.38067 0.00028
14 Stretch 8 22 1.06309 -0.00008
15 Stretch 9 10 1.40572 -0.00023
16 Stretch 9 13 1.39346 -0.00028
17 Stretch 10 11 1.22550 -0.00045
18 Stretch 10 12 1.22584 0.00007
19 Stretch 13 14 1.34120 -0.00010
20 Stretch 13 23 1.06294 0.00012
21 Stretch 14 15 1.43450 -0.00003
22 Stretch 15 16 1.21658 -0.00045
23 Stretch 15 17 1.22185 -0.00005
24 Bend 1 2 18 109.94622 0.00004
25 Bend 1 2 19 109.53454 -0.00005
26 Bend 1 2 20 109.96056 0.00002
27 Bend 1 3 21 104.51762 -0.00005
28 Bend 1 4 5 118.05288 0.00020
29 Bend 1 4 8 125.13420 -0.00003
30 Bend 1 14 13 124.78542 0.00001
31 Bend 1 14 15 118.94084 0.00009
32 Bend 2 1 3 110.70169 0.00001
33 Bend 2 1 4 109.44946 -0.00006
34 Bend 2 1 14 111.61744 0.00006
35 Bend 3 1 4 110.41408 0.00003
36 Bend 3 1 14 106.98913 -0.00006
37 Bend 4 1 14 107.60356 0.00002
38 Bend 4 5 6 120.31008 -0.00028
39 Bend 4 5 7 118.16167 0.00016
40 Bend 4 8 9 120.77842 0.00001
41 Bend 4 8 22 119.27263 -0.00010
42 Bend 5 4 8 116.81292 -0.00018
43 Bend 6 5 7 121.52538 0.00013
44 Bend 8 9 10 120.35634 0.00019
45 Bend 8 9 13 119.56131 0.00003
46 Bend 9 8 22 119.93806 0.00009
47 Bend 9 10 11 118.70933 -0.00004
48 Bend 9 10 12 118.52380 -0.00009
49 Bend 9 13 14 121.53297 -0.00004
50 Bend 9 13 23 119.37151 0.00001
51 Bend 10 9 13 120.03402 -0.00023
52 Bend 11 10 12 122.76641 0.00014
53 Bend 13 14 15 116.25722 -0.00010
54 Bend 14 13 23 119.09471 0.00003
55 Bend 14 15 16 118.70239 -0.00004
56 Bend 14 15 17 118.63704 -0.00001
57 Bend 16 15 17 122.65758 0.00005
58 Bend 18 2 19 109.36365 0.00001
59 Bend 18 2 20 108.71367 -0.00001
60 Bend 19 2 20 109.30319 -0.00000
61 Torsion 1 4 5 6 -172.65066 0.00001
62 Torsion 1 4 5 7 7.95659 -0.00004
63 Torsion 1 4 8 9 -3.25435 0.00000
64 Torsion 1 4 8 22 177.94706 0.00001
65 Torsion 1 14 13 9 1.92542 -0.00002
66 Torsion 1 14 13 23 -178.40343 -0.00001
67 Torsion 1 14 15 16 10.78253 0.00002
68 Torsion 1 14 15 17 -169.83005 -0.00004
69 Torsion 2 1 3 21 -66.91042 0.00002
70 Torsion 2 1 4 5 66.51420 -0.00007
71 Torsion 2 1 4 8 -113.47795 -0.00007
72 Torsion 2 1 14 13 112.81897 -0.00000
73 Torsion 2 1 14 15 -65.64431 0.00000
74 Torsion 3 1 2 18 66.46054 0.00002
75 Torsion 3 1 2 19 -53.73962 0.00002
76 Torsion 3 1 2 20 -173.87420 0.00004
77 Torsion 3 1 4 5 -55.58884 -0.00007
78 Torsion 3 1 4 8 124.41901 -0.00007
79 Torsion 3 1 14 13 -125.93786 0.00001
80 Torsion 3 1 14 15 55.59886 0.00001
81 Torsion 4 1 2 18 -55.46999 0.00002
82 Torsion 4 1 2 19 -175.67015 0.00002
83 Torsion 4 1 2 20 64.19527 0.00004
84 Torsion 4 1 3 21 54.45256 -0.00003
85 Torsion 4 1 14 13 -7.28018 0.00002
86 Torsion 4 1 14 15 174.25654 0.00002
87 Torsion 4 8 9 10 179.07480 0.00002
88 Torsion 4 8 9 13 -3.45265 0.00001
89 Torsion 5 4 1 14 -172.02334 -0.00003
90 Torsion 5 4 8 9 176.75341 0.00000
91 Torsion 5 4 8 22 -2.04518 0.00002
92 Torsion 6 5 4 8 7.34215 0.00001
93 Torsion 7 5 4 8 -172.05060 -0.00004
94 Torsion 8 4 1 14 7.98451 -0.00002
95 Torsion 8 9 10 11 -0.24583 0.00002
96 Torsion 8 9 10 12 179.99336 -0.00003
97 Torsion 8 9 13 14 4.13446 -0.00001
98 Torsion 8 9 13 23 -175.53580 -0.00001
99 Torsion 9 13 14 15 -179.57411 -0.00002
100 Torsion 10 9 8 22 -2.13457 0.00000
101 Torsion 10 9 13 14 -178.38473 -0.00001
102 Torsion 10 9 13 23 1.94501 -0.00001
103 Torsion 11 10 9 13 -177.70640 0.00002
104 Torsion 12 10 9 13 2.53279 -0.00003
105 Torsion 13 9 8 22 175.33798 -0.00001
106 Torsion 13 14 15 16 -167.81019 0.00002
107 Torsion 13 14 15 17 11.57723 -0.00003
108 Torsion 14 1 2 18 -174.47813 -0.00001
109 Torsion 14 1 2 19 65.32170 -0.00001
110 Torsion 14 1 2 20 -54.81288 0.00001
111 Torsion 14 1 3 21 171.26871 -0.00002
112 Torsion 15 14 13 23 0.09704 -0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 18:46:59 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 18:47:11 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205465E+03 -0.47603E-05 0.21418E-03
20 -0.1848205585E+03 -0.17884E-06 0.46656E-06
30 -0.1848205587E+03 -0.95181E-07 0.12722E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 19:08:59 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205587E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450869769E+02 ( -0.96758E+00/electron)
hartree energy : 0.8357721951E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598344742E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069496535E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740239283E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300319752E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771302257E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667987861E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671544390E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672488785E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138993070E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177792939E+01
orbital energies:
-0.1077006E+00 ( -2.931eV)
-0.1761396E+00 ( -4.793eV)
-0.1825421E+00 ( -4.967eV)
-0.1865679E+00 ( -5.077eV)
-0.1925811E+00 ( -5.240eV)
-0.1935278E+00 ( -5.266eV)
-0.2043563E+00 ( -5.561eV)
-0.2062674E+00 ( -5.613eV)
-0.2085023E+00 ( -5.674eV)
-0.2104227E+00 ( -5.726eV)
-0.2154724E+00 ( -5.863eV)
-0.2214294E+00 ( -6.025eV)
-0.2586070E+00 ( -7.037eV)
-0.2662682E+00 ( -7.246eV)
-0.2867292E+00 ( -7.802eV)
-0.3077365E+00 ( -8.374eV)
-0.3160081E+00 ( -8.599eV)
-0.3374754E+00 ( -9.183eV)
-0.3686391E+00 ( -10.031eV)
-0.3891824E+00 ( -10.590eV)
-0.4069027E+00 ( -11.072eV)
-0.4097223E+00 ( -11.149eV)
-0.4255068E+00 ( -11.579eV)
-0.4266810E+00 ( -11.611eV)
-0.4311763E+00 ( -11.733eV)
-0.4340046E+00 ( -11.810eV)
-0.4374868E+00 ( -11.905eV)
-0.4421436E+00 ( -12.031eV)
-0.4493531E+00 ( -12.228eV)
-0.4708790E+00 ( -12.813eV)
-0.4917213E+00 ( -13.381eV)
-0.5027724E+00 ( -13.681eV)
-0.5667223E+00 ( -15.421eV)
-0.6172920E+00 ( -16.798eV)
-0.6366853E+00 ( -17.325eV)
-0.6644530E+00 ( -18.081eV)
-0.7407869E+00 ( -20.158eV)
-0.7510113E+00 ( -20.436eV)
-0.8131990E+00 ( -22.128eV)
-0.9531104E+00 ( -25.936eV)
-0.9601646E+00 ( -26.128eV)
-0.9676571E+00 ( -26.331eV)
-0.9730437E+00 ( -26.478eV)
-0.1143139E+01 ( -31.107eV)
-0.1151094E+01 ( -31.323eV)
-0.1151485E+01 ( -31.334eV)
Total PSPW energy : -0.1848205587E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0002, -0.0245, -0.0002 )
spin down ( -0.0002, -0.0245, -0.0002 )
total ( -0.0002, -0.0245, -0.0002 )
ionic ( -0.0033, -0.0324, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2774, -0.6953, -0.5898 ) au
|mu| = 0.9530 au, 2.4223 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.116633E+02
main loop : 0.130865E+04
epilogue : 0.223542E+01
total : 0.132255E+04
cputime/step: 0.256598E+02 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.132255E+04 0.259324E+02 100.0 %
i/o time : 0.357332E+01 0.700650E-01 0.3 %
FFTs : 0.124247E+04 0.243623E+02 93.9 %
dot products : 0.347221E+00 0.680826E-02 0.0 %
geodesic : 0.366115E+00 0.717872E-02 0.0 %
ffm_dgemm : 0.644424E-01 0.126358E-02 0.0 %
fmf_dgemm : 0.265494E+00 0.520576E-02 0.0 %
mmm_dgemm : 0.531778E-02 0.104270E-03 0.0 %
m_diagonalize : 0.632791E-02 0.124077E-03 0.0 %
exchange correlation : 0.540434E+00 0.105968E-01 0.0 %
local pseudopotentials : 0.693203E-02 0.135922E-03 0.0 %
non-local pseudopotentials : 0.418325E+00 0.820245E-02 0.0 %
structure factors : 0.156793E-01 0.307437E-03 0.0 %
phase factors : 0.699440E-04 0.137145E-05 0.0 %
masking and packing : 0.544130E+00 0.106692E-01 0.0 %
queue fft : 0.440744E+01 0.864204E-01 0.3 %
queue fft (serial) : 0.213396E+01 0.418423E-01 0.2 %
queue fft (message passing): 0.217720E+01 0.426902E-01 0.2 %
HFX potential : 0.130067E+04 0.255034E+02 98.3 %
non-local psp FFM : 0.207213E+00 0.406301E-02 0.0 %
non-local psp FMF : 0.186317E+00 0.365328E-02 0.0 %
non-local psp FFM A : 0.128363E-01 0.251692E-03 0.0 %
non-local psp FFM B : 0.161608E+00 0.316879E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 19:09:02 2022 <<<
Line search:
step= 1.00 grad=-5.5D-06 hess= 2.5D-06 energy= -184.820559 mode=accept
new step= 1.00 predicted energy= -184.820559
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00358783 -1.26338102 -0.09460688
2 C 6.0000 -0.02199088 -2.01714692 -1.42524337
3 O 8.0000 0.04733585 -2.16986922 0.99387924
4 C 6.0000 -1.22246611 -0.37346207 0.00665450
5 N 7.0000 -2.48575508 -0.99368246 0.09996013
6 O 8.0000 -3.50607521 -0.32557138 0.04953751
7 O 8.0000 -2.52364442 -2.22182156 0.24532695
8 C 6.0000 -1.20409723 0.97714627 0.01629608
9 C 6.0000 -0.00881197 1.66760610 -0.00275983
10 N 7.0000 -0.00142166 3.07343692 -0.01249647
11 O 8.0000 -1.07318536 3.66806033 -0.00840261
12 O 8.0000 1.07827652 3.65359644 -0.02969421
13 C 6.0000 1.19275641 0.96304215 0.04137448
14 C 6.0000 1.22115693 -0.37768886 0.01904860
15 N 7.0000 2.51874553 -0.98636103 0.07962444
16 O 8.0000 2.61887722 -2.17497273 -0.16090295
17 O 8.0000 3.48086300 -0.28735796 0.36031482
18 H 1.0000 -0.93918930 -2.56607654 -1.51693127
19 H 1.0000 0.80361164 -2.69628926 -1.46811703
20 H 1.0000 0.04695840 -1.32142382 -2.24245597
21 H 1.0000 -0.78695935 -2.60904146 0.96980051
22 H 1.0000 -2.12342730 1.50953063 0.05820919
23 H 1.0000 2.10909018 1.49841145 0.09928888
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7421002952
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1350332044 0.1172959288 0.0651246299
****************************************************
* *
* 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 Thu Mar 10 19:09:02 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 19:09:14 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205587E+03 -0.40488E-07 0.84545E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 19:11:22 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205587E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450869624E+02 ( -0.96758E+00/electron)
hartree energy : 0.8357721965E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598344732E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069496532E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740239283E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300319742E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771302257E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6667987751E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671544393E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672488773E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138993065E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177792929E+01
orbital energies:
-0.1077006E+00 ( -2.931eV)
-0.1761395E+00 ( -4.793eV)
-0.1825423E+00 ( -4.967eV)
-0.1865678E+00 ( -5.077eV)
-0.1925810E+00 ( -5.240eV)
-0.1935277E+00 ( -5.266eV)
-0.2043563E+00 ( -5.561eV)
-0.2062676E+00 ( -5.613eV)
-0.2085023E+00 ( -5.674eV)
-0.2104227E+00 ( -5.726eV)
-0.2154722E+00 ( -5.863eV)
-0.2214293E+00 ( -6.025eV)
-0.2586070E+00 ( -7.037eV)
-0.2662682E+00 ( -7.246eV)
-0.2867292E+00 ( -7.802eV)
-0.3077364E+00 ( -8.374eV)
-0.3160081E+00 ( -8.599eV)
-0.3374754E+00 ( -9.183eV)
-0.3686390E+00 ( -10.031eV)
-0.3891824E+00 ( -10.590eV)
-0.4069028E+00 ( -11.072eV)
-0.4097222E+00 ( -11.149eV)
-0.4255068E+00 ( -11.579eV)
-0.4266810E+00 ( -11.611eV)
-0.4311763E+00 ( -11.733eV)
-0.4340046E+00 ( -11.810eV)
-0.4374868E+00 ( -11.905eV)
-0.4421435E+00 ( -12.031eV)
-0.4493530E+00 ( -12.228eV)
-0.4708790E+00 ( -12.813eV)
-0.4917213E+00 ( -13.381eV)
-0.5027723E+00 ( -13.681eV)
-0.5667223E+00 ( -15.421eV)
-0.6172920E+00 ( -16.798eV)
-0.6366853E+00 ( -17.325eV)
-0.6644529E+00 ( -18.081eV)
-0.7407870E+00 ( -20.158eV)
-0.7510114E+00 ( -20.436eV)
-0.8131991E+00 ( -22.128eV)
-0.9531103E+00 ( -25.936eV)
-0.9601647E+00 ( -26.128eV)
-0.9676570E+00 ( -26.331eV)
-0.9730436E+00 ( -26.478eV)
-0.1143139E+01 ( -31.107eV)
-0.1151094E+01 ( -31.323eV)
-0.1151484E+01 ( -31.334eV)
Total PSPW energy : -0.1848205587E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0002, -0.0245, -0.0002 )
spin down ( -0.0002, -0.0245, -0.0002 )
total ( -0.0002, -0.0245, -0.0002 )
ionic ( -0.0033, -0.0324, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2774, -0.6953, -0.5898 ) au
|mu| = 0.9530 au, 2.4222 Debye
Translation force removed: ( 0.00003 0.00003 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000048 -0.000120 0.000107 )
2 C ( 0.000098 0.000050 -0.000131 )
3 O ( -0.000072 -0.000040 -0.000071 )
4 C ( 0.000063 0.000146 0.000265 )
5 N ( 0.000099 0.000065 0.000230 )
6 O ( -0.000095 -0.000116 -0.000079 )
7 O ( 0.000011 0.000096 -0.000061 )
8 C ( 0.000052 0.000040 -0.000062 )
9 C ( 0.000008 0.000005 0.000033 )
10 N ( 0.000152 -0.000034 0.000007 )
11 O ( -0.000228 0.000134 0.000001 )
12 O ( -0.000008 -0.000051 0.000001 )
13 C ( 0.000064 -0.000056 -0.000111 )
14 C ( -0.000001 -0.000061 0.000149 )
15 N ( -0.000073 0.000054 0.000079 )
16 O ( 0.000013 -0.000089 -0.000091 )
17 O ( -0.000004 -0.000018 -0.000155 )
18 H ( -0.000038 0.000009 0.000031 )
19 H ( -0.000071 -0.000024 -0.000018 )
20 H ( -0.000095 0.000005 -0.000006 )
21 H ( 0.000012 -0.000008 0.000005 )
22 H ( 0.000054 0.000145 -0.000008 )
23 H ( -0.000034 -0.000068 -0.000089 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.732193E-03
|F|/nion = 0.318345E-04
max|Fatom|= 0.308996E-03 ( 0.016eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.116057E+02
main loop : 0.128533E+03
epilogue : 0.217463E+01
total : 0.142313E+03
cputime/step: 0.257066E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.142315E+03 0.284630E+02 100.0 %
i/o time : 0.348339E+01 0.696679E+00 2.4 %
FFTs : 0.121828E+03 0.243657E+02 85.6 %
dot products : 0.602190E-01 0.120438E-01 0.0 %
geodesic : 0.153691E-01 0.307381E-02 0.0 %
ffm_dgemm : 0.259735E-02 0.519470E-03 0.0 %
fmf_dgemm : 0.126365E-01 0.252729E-02 0.0 %
mmm_dgemm : 0.265036E-03 0.530072E-04 0.0 %
m_diagonalize : 0.557750E-03 0.111550E-03 0.0 %
exchange correlation : 0.536411E-01 0.107282E-01 0.0 %
local pseudopotentials : 0.246758E-01 0.493516E-02 0.0 %
non-local pseudopotentials : 0.741076E-01 0.148215E-01 0.1 %
structure factors : 0.242275E-02 0.484551E-03 0.0 %
phase factors : 0.687350E-04 0.137470E-04 0.0 %
masking and packing : 0.681848E-01 0.136370E-01 0.0 %
queue fft : 0.436290E+00 0.872579E-01 0.3 %
queue fft (serial) : 0.208400E+00 0.416799E-01 0.1 %
queue fft (message passing): 0.218013E+00 0.436026E-01 0.2 %
HFX potential : 0.127614E+03 0.255228E+02 89.7 %
non-local psp FFM : 0.201319E-01 0.402638E-02 0.0 %
non-local psp FMF : 0.177969E-01 0.355937E-02 0.0 %
non-local psp FFM A : 0.121664E-02 0.243328E-03 0.0 %
non-local psp FFM B : 0.152699E-01 0.305399E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 19:11:24 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -184.82055875 -3.0D-06 0.00028 0.00005 0.00237 0.00922 29833.4
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 1.52951 -0.00009
2 Stretch 1 3 1.41719 0.00002
3 Stretch 1 4 1.51836 -0.00006
4 Stretch 1 14 1.50991 0.00009
5 Stretch 2 18 1.07284 0.00000
6 Stretch 2 19 1.06990 0.00001
7 Stretch 2 20 1.07546 -0.00000
8 Stretch 3 21 0.94313 0.00000
9 Stretch 4 5 1.41042 0.00002
10 Stretch 4 8 1.35077 -0.00006
11 Stretch 5 6 1.22064 -0.00001
12 Stretch 5 7 1.23729 0.00009
13 Stretch 8 9 1.38051 0.00014
14 Stretch 8 22 1.06318 -0.00003
15 Stretch 9 10 1.40588 -0.00004
16 Stretch 9 13 1.39360 -0.00012
17 Stretch 10 11 1.22567 -0.00028
18 Stretch 10 12 1.22582 0.00005
19 Stretch 13 14 1.34122 -0.00004
20 Stretch 13 23 1.06285 0.00007
21 Stretch 14 15 1.43453 0.00005
22 Stretch 15 16 1.21683 -0.00008
23 Stretch 15 17 1.22191 0.00003
24 Bend 1 2 18 109.92571 0.00002
25 Bend 1 2 19 109.55922 -0.00002
26 Bend 1 2 20 109.94945 -0.00001
27 Bend 1 3 21 104.53267 -0.00001
28 Bend 1 4 5 118.02967 0.00016
29 Bend 1 4 8 125.13685 -0.00004
30 Bend 1 14 13 124.78852 0.00002
31 Bend 1 14 15 118.92693 -0.00000
32 Bend 2 1 3 110.70059 0.00001
33 Bend 2 1 4 109.47264 0.00001
34 Bend 2 1 14 111.59528 0.00003
35 Bend 3 1 4 110.40159 -0.00001
36 Bend 3 1 14 107.00733 -0.00004
37 Bend 4 1 14 107.59713 0.00001
38 Bend 4 5 6 120.34918 -0.00014
39 Bend 4 5 7 118.14404 0.00008
40 Bend 4 8 9 120.78150 0.00002
41 Bend 4 8 22 119.28863 -0.00008
42 Bend 5 4 8 116.83345 -0.00012
43 Bend 6 5 7 121.50350 0.00006
44 Bend 8 9 10 120.31654 0.00010
45 Bend 8 9 13 119.55269 0.00001
46 Bend 9 8 22 119.91906 0.00006
47 Bend 9 10 11 118.71824 0.00000
48 Bend 9 10 12 118.55441 0.00001
49 Bend 9 13 14 121.54159 -0.00002
50 Bend 9 13 23 119.36773 -0.00000
51 Bend 10 9 13 120.08197 -0.00011
52 Bend 11 10 12 122.72679 -0.00002
53 Bend 13 14 15 116.26967 -0.00001
54 Bend 14 13 23 119.08988 0.00002
55 Bend 14 15 16 118.72109 -0.00001
56 Bend 14 15 17 118.63304 0.00001
57 Bend 16 15 17 122.64316 0.00001
58 Bend 18 2 19 109.35996 0.00001
59 Bend 18 2 20 108.71530 0.00000
60 Bend 19 2 20 109.31213 -0.00001
61 Torsion 1 4 5 6 -172.70423 -0.00010
62 Torsion 1 4 5 7 7.94462 0.00003
63 Torsion 1 4 8 9 -3.22485 0.00000
64 Torsion 1 4 8 22 177.97198 0.00002
65 Torsion 1 14 13 9 1.87855 -0.00002
66 Torsion 1 14 13 23 -178.44953 -0.00003
67 Torsion 1 14 15 16 10.80798 -0.00000
68 Torsion 1 14 15 17 -169.77564 0.00007
69 Torsion 2 1 3 21 -66.90553 -0.00000
70 Torsion 2 1 4 5 66.57906 -0.00000
71 Torsion 2 1 4 8 -113.49183 -0.00005
72 Torsion 2 1 14 13 112.87003 0.00004
73 Torsion 2 1 14 15 -65.67148 -0.00000
74 Torsion 3 1 2 18 66.14166 0.00001
75 Torsion 3 1 2 19 -54.05667 0.00000
76 Torsion 3 1 2 20 -174.21082 0.00002
77 Torsion 3 1 4 5 -55.52980 -0.00001
78 Torsion 3 1 4 8 124.39931 -0.00006
79 Torsion 3 1 14 13 -125.88960 0.00004
80 Torsion 3 1 14 15 55.56888 -0.00000
81 Torsion 4 1 2 18 -55.78795 0.00002
82 Torsion 4 1 2 19 -175.98627 0.00001
83 Torsion 4 1 2 20 63.85958 0.00003
84 Torsion 4 1 3 21 54.47756 0.00000
85 Torsion 4 1 14 13 -7.24029 0.00000
86 Torsion 4 1 14 15 174.21819 -0.00004
87 Torsion 4 8 9 10 179.05551 0.00001
88 Torsion 4 8 9 13 -3.48265 -0.00001
89 Torsion 5 4 1 14 -171.97563 0.00004
90 Torsion 5 4 8 9 176.70503 -0.00005
91 Torsion 5 4 8 22 -2.09814 -0.00003
92 Torsion 6 5 4 8 7.36074 -0.00006
93 Torsion 7 5 4 8 -171.99042 0.00007
94 Torsion 8 4 1 14 7.95348 -0.00001
95 Torsion 8 9 10 11 -0.24853 0.00000
96 Torsion 8 9 10 12 -179.98492 0.00000
97 Torsion 8 9 13 14 4.17383 0.00001
98 Torsion 8 9 13 23 -175.49721 0.00002
99 Torsion 9 13 14 15 -179.54499 0.00002
100 Torsion 10 9 8 22 -2.14883 -0.00001
101 Torsion 10 9 13 14 -178.35830 -0.00000
102 Torsion 10 9 13 23 1.97067 0.00001
103 Torsion 11 10 9 13 -177.69688 0.00002
104 Torsion 12 10 9 13 2.56672 0.00001
105 Torsion 13 9 8 22 175.31301 -0.00003
106 Torsion 13 14 15 16 -167.85629 -0.00004
107 Torsion 13 14 15 17 11.56009 0.00004
108 Torsion 14 1 2 18 -174.78932 -0.00002
109 Torsion 14 1 2 19 65.01235 -0.00003
110 Torsion 14 1 2 20 -55.14180 -0.00001
111 Torsion 14 1 3 21 171.28983 -0.00001
112 Torsion 15 14 13 23 0.12694 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 19:11:24 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 19:11:36 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205487E+03 -0.43331E-05 0.24392E-03
20 -0.1848205593E+03 -0.17909E-06 0.53205E-06
30 -0.1848205597E+03 -0.81384E-07 0.56432E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 19:34:17 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205597E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450870712E+02 ( -0.96758E+00/electron)
hartree energy : 0.8357627394E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598324216E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069488820E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740146215E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300308078E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771282785E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667812498E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671525479E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672461932E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138977640E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177795794E+01
orbital energies:
-0.1077354E+00 ( -2.932eV)
-0.1761131E+00 ( -4.792eV)
-0.1825682E+00 ( -4.968eV)
-0.1865410E+00 ( -5.076eV)
-0.1925726E+00 ( -5.240eV)
-0.1935001E+00 ( -5.265eV)
-0.2043792E+00 ( -5.561eV)
-0.2062823E+00 ( -5.613eV)
-0.2085253E+00 ( -5.674eV)
-0.2104347E+00 ( -5.726eV)
-0.2154284E+00 ( -5.862eV)
-0.2214439E+00 ( -6.026eV)
-0.2585975E+00 ( -7.037eV)
-0.2662981E+00 ( -7.246eV)
-0.2867335E+00 ( -7.802eV)
-0.3077414E+00 ( -8.374eV)
-0.3159987E+00 ( -8.599eV)
-0.3374646E+00 ( -9.183eV)
-0.3686305E+00 ( -10.031eV)
-0.3891764E+00 ( -10.590eV)
-0.4069113E+00 ( -11.073eV)
-0.4097258E+00 ( -11.149eV)
-0.4255497E+00 ( -11.580eV)
-0.4266572E+00 ( -11.610eV)
-0.4311931E+00 ( -11.733eV)
-0.4339882E+00 ( -11.810eV)
-0.4374900E+00 ( -11.905eV)
-0.4421506E+00 ( -12.032eV)
-0.4493406E+00 ( -12.227eV)
-0.4708727E+00 ( -12.813eV)
-0.4917475E+00 ( -13.381eV)
-0.5027801E+00 ( -13.681eV)
-0.5667358E+00 ( -15.422eV)
-0.6173520E+00 ( -16.799eV)
-0.6367122E+00 ( -17.326eV)
-0.6644037E+00 ( -18.079eV)
-0.7408500E+00 ( -20.160eV)
-0.7510118E+00 ( -20.436eV)
-0.8132356E+00 ( -22.129eV)
-0.9530148E+00 ( -25.933eV)
-0.9601135E+00 ( -26.126eV)
-0.9676246E+00 ( -26.331eV)
-0.9730396E+00 ( -26.478eV)
-0.1143086E+01 ( -31.105eV)
-0.1151064E+01 ( -31.322eV)
-0.1151538E+01 ( -31.335eV)
Total PSPW energy : -0.1848205597E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0004, -0.0248, -0.0003 )
spin down ( -0.0004, -0.0248, -0.0003 )
total ( -0.0004, -0.0248, -0.0003 )
ionic ( -0.0035, -0.0327, -0.0068 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2749, -0.6937, -0.5886 ) au
|mu| = 0.9504 au, 2.4156 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.112799E+02
main loop : 0.136146E+04
epilogue : 0.217713E+01
total : 0.137492E+04
cputime/step: 0.256880E+02 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.137492E+04 0.259419E+02 100.0 %
i/o time : 0.315853E+01 0.595949E-01 0.2 %
FFTs : 0.129266E+04 0.243899E+02 94.0 %
dot products : 0.355670E+00 0.671076E-02 0.0 %
geodesic : 0.381229E+00 0.719301E-02 0.0 %
ffm_dgemm : 0.655864E-01 0.123748E-02 0.0 %
fmf_dgemm : 0.278294E+00 0.525083E-02 0.0 %
mmm_dgemm : 0.554016E-02 0.104531E-03 0.0 %
m_diagonalize : 0.663738E-02 0.125234E-03 0.0 %
exchange correlation : 0.563202E+00 0.106265E-01 0.0 %
local pseudopotentials : 0.621188E-02 0.117205E-03 0.0 %
non-local pseudopotentials : 0.428153E+00 0.807836E-02 0.0 %
structure factors : 0.158598E-01 0.299242E-03 0.0 %
phase factors : 0.715320E-04 0.134966E-05 0.0 %
masking and packing : 0.572370E+00 0.107994E-01 0.0 %
queue fft : 0.458100E+01 0.864339E-01 0.3 %
queue fft (serial) : 0.221781E+01 0.418455E-01 0.2 %
queue fft (message passing): 0.226262E+01 0.426909E-01 0.2 %
HFX potential : 0.135318E+04 0.255317E+02 98.4 %
non-local psp FFM : 0.215321E+00 0.406267E-02 0.0 %
non-local psp FMF : 0.188477E+00 0.355618E-02 0.0 %
non-local psp FFM A : 0.130416E-01 0.246068E-03 0.0 %
non-local psp FFM B : 0.161725E+00 0.305141E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 19:34:19 2022 <<<
Line search:
step= 1.00 grad=-4.1D-06 hess= 3.2D-06 energy= -184.820560 mode=downhill
new step= 0.64 predicted energy= -184.820560
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00356663 -1.26352693 -0.09400457
2 C 6.0000 -0.02179659 -2.01676546 -1.42509490
3 O 8.0000 0.04681239 -2.17061653 0.99398818
4 C 6.0000 -1.22225056 -0.37310063 0.00752783
5 N 7.0000 -2.48543734 -0.99357684 0.10023467
6 O 8.0000 -3.50626442 -0.32637580 0.04867800
7 O 8.0000 -2.52274249 -2.22161337 0.24555053
8 C 6.0000 -1.20374963 0.97760333 0.01668603
9 C 6.0000 -0.00849524 1.66772668 -0.00255580
10 N 7.0000 -0.00195519 3.07361694 -0.01273353
11 O 8.0000 -1.07422767 3.66783346 -0.00898166
12 O 8.0000 1.07728325 3.65442230 -0.03002134
13 C 6.0000 1.19295866 0.96272355 0.04142765
14 C 6.0000 1.22116921 -0.37805029 0.01966169
15 N 7.0000 2.51866567 -0.98682461 0.07965798
16 O 8.0000 2.61888064 -2.17556398 -0.16093149
17 O 8.0000 3.48092613 -0.28769667 0.35951276
18 H 1.0000 -0.93922122 -2.56511393 -1.51723727
19 H 1.0000 0.80336757 -2.69643472 -1.46815071
20 H 1.0000 0.04771292 -1.32070367 -2.24199265
21 H 1.0000 -0.78757985 -2.60971017 0.96944524
22 H 1.0000 -2.12278927 1.51065044 0.05830779
23 H 1.0000 2.10940205 1.49778091 0.09873033
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7298023980
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1201143006 0.0978011477 0.0632373470
****************************************************
* *
* 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 Thu Mar 10 19:34:20 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 19:34:31 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205588E+03 -0.57447E-06 0.31357E-04
20 -0.1848205599E+03 -0.96918E-07 0.39477E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 19:49:30 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205599E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450853897E+02 ( -0.96758E+00/electron)
hartree energy : 0.8357662590E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598331799E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069491624E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740179213E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300312124E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771289866E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667852676E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671532518E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672471848E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138983248E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177793516E+01
orbital energies:
-0.1077181E+00 ( -2.931eV)
-0.1761224E+00 ( -4.793eV)
-0.1825525E+00 ( -4.968eV)
-0.1865481E+00 ( -5.076eV)
-0.1925755E+00 ( -5.240eV)
-0.1935143E+00 ( -5.266eV)
-0.2043637E+00 ( -5.561eV)
-0.2062703E+00 ( -5.613eV)
-0.2085113E+00 ( -5.674eV)
-0.2104250E+00 ( -5.726eV)
-0.2154572E+00 ( -5.863eV)
-0.2214412E+00 ( -6.026eV)
-0.2585983E+00 ( -7.037eV)
-0.2662881E+00 ( -7.246eV)
-0.2867322E+00 ( -7.802eV)
-0.3077471E+00 ( -8.374eV)
-0.3159972E+00 ( -8.599eV)
-0.3374709E+00 ( -9.183eV)
-0.3686327E+00 ( -10.031eV)
-0.3891782E+00 ( -10.590eV)
-0.4069040E+00 ( -11.073eV)
-0.4097219E+00 ( -11.149eV)
-0.4255328E+00 ( -11.579eV)
-0.4266639E+00 ( -11.610eV)
-0.4311758E+00 ( -11.733eV)
-0.4339862E+00 ( -11.809eV)
-0.4374824E+00 ( -11.905eV)
-0.4421574E+00 ( -12.032eV)
-0.4493425E+00 ( -12.227eV)
-0.4708715E+00 ( -12.813eV)
-0.4917302E+00 ( -13.381eV)
-0.5027838E+00 ( -13.682eV)
-0.5667325E+00 ( -15.422eV)
-0.6173201E+00 ( -16.798eV)
-0.6366980E+00 ( -17.326eV)
-0.6644258E+00 ( -18.080eV)
-0.7408201E+00 ( -20.159eV)
-0.7510089E+00 ( -20.436eV)
-0.8132144E+00 ( -22.129eV)
-0.9530569E+00 ( -25.934eV)
-0.9601247E+00 ( -26.127eV)
-0.9676278E+00 ( -26.331eV)
-0.9730509E+00 ( -26.478eV)
-0.1143097E+01 ( -31.106eV)
-0.1151066E+01 ( -31.322eV)
-0.1151529E+01 ( -31.335eV)
Total PSPW energy : -0.1848205599E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0003, -0.0247, -0.0002 )
spin down ( -0.0003, -0.0247, -0.0002 )
total ( -0.0003, -0.0247, -0.0002 )
ionic ( -0.0034, -0.0326, -0.0067 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2768, -0.6953, -0.5891 ) au
|mu| = 0.9524 au, 2.4206 Debye
Translation force removed: ( 0.00004 0.00004 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000016 -0.000108 0.000090 )
2 C ( 0.000018 0.000131 -0.000093 )
3 O ( -0.000027 -0.000049 -0.000066 )
4 C ( -0.000010 0.000182 0.000201 )
5 N ( 0.000080 0.000061 0.000112 )
6 O ( -0.000080 0.000048 -0.000080 )
7 O ( -0.000045 -0.000023 0.000022 )
8 C ( -0.000108 -0.000192 -0.000048 )
9 C ( 0.000064 0.000034 0.000026 )
10 N ( 0.000024 0.000063 -0.000008 )
11 O ( 0.000014 -0.000109 -0.000004 )
12 O ( 0.000075 -0.000006 0.000001 )
13 C ( 0.000028 0.000082 -0.000099 )
14 C ( -0.000030 -0.000078 0.000144 )
15 N ( 0.000050 -0.000046 -0.000046 )
16 O ( -0.000059 0.000063 0.000028 )
17 O ( 0.000020 -0.000041 -0.000110 )
18 H ( -0.000066 0.000001 0.000013 )
19 H ( -0.000097 0.000015 0.000004 )
20 H ( -0.000100 0.000013 0.000014 )
21 H ( 0.000030 0.000028 -0.000010 )
22 H ( 0.000054 0.000048 -0.000003 )
23 H ( 0.000050 -0.000013 -0.000079 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.602099E-03
|F|/nion = 0.261782E-04
max|Fatom|= 0.271832E-03 ( 0.014eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.116754E+02
main loop : 0.898628E+03
epilogue : 0.224281E+01
total : 0.912546E+03
cputime/step: 0.256751E+02 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.912549E+03 0.260728E+02 100.0 %
i/o time : 0.356520E+01 0.101863E+00 0.4 %
FFTs : 0.853227E+03 0.243779E+02 93.5 %
dot products : 0.267038E+00 0.762966E-02 0.0 %
geodesic : 0.248467E+00 0.709906E-02 0.0 %
ffm_dgemm : 0.426372E-01 0.121821E-02 0.0 %
fmf_dgemm : 0.181684E+00 0.519098E-02 0.0 %
mmm_dgemm : 0.361079E-02 0.103165E-03 0.0 %
m_diagonalize : 0.445584E-02 0.127310E-03 0.0 %
exchange correlation : 0.372237E+00 0.106353E-01 0.0 %
local pseudopotentials : 0.257885E-01 0.736815E-03 0.0 %
non-local pseudopotentials : 0.317715E+00 0.907758E-02 0.0 %
structure factors : 0.112289E-01 0.320826E-03 0.0 %
phase factors : 0.786750E-04 0.224786E-05 0.0 %
masking and packing : 0.378340E+00 0.108097E-01 0.0 %
queue fft : 0.302779E+01 0.865082E-01 0.3 %
queue fft (serial) : 0.146283E+01 0.417950E-01 0.2 %
queue fft (message passing): 0.149834E+01 0.428098E-01 0.2 %
HFX potential : 0.893046E+03 0.255156E+02 97.9 %
non-local psp FFM : 0.142740E+00 0.407829E-02 0.0 %
non-local psp FMF : 0.125038E+00 0.357251E-02 0.0 %
non-local psp FFM A : 0.857012E-02 0.244861E-03 0.0 %
non-local psp FFM B : 0.106550E+00 0.304427E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 35
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 19:49:32 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -184.82055995 -1.2D-06 0.00016 0.00004 0.00094 0.00212 32121.3
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 1.52964 0.00001
2 Stretch 1 3 1.41718 0.00004
3 Stretch 1 4 1.51848 -0.00002
4 Stretch 1 14 1.50982 -0.00004
5 Stretch 2 18 1.07277 -0.00002
6 Stretch 2 19 1.06991 0.00005
7 Stretch 2 20 1.07548 0.00001
8 Stretch 3 21 0.94319 0.00004
9 Stretch 4 5 1.41040 -0.00001
10 Stretch 4 8 1.35086 0.00016
11 Stretch 5 6 1.22062 -0.00008
12 Stretch 5 7 1.23717 -0.00005
13 Stretch 8 9 1.38032 -0.00008
14 Stretch 8 22 1.06325 0.00002
15 Stretch 9 10 1.40594 0.00007
16 Stretch 9 13 1.39372 0.00002
17 Stretch 10 11 1.22592 0.00004
18 Stretch 10 12 1.22572 -0.00004
19 Stretch 13 14 1.34125 -0.00003
20 Stretch 13 23 1.06275 -0.00003
21 Stretch 14 15 1.43447 -0.00002
22 Stretch 15 16 1.21697 0.00010
23 Stretch 15 17 1.22190 0.00001
24 Bend 1 2 18 109.91506 0.00000
25 Bend 1 2 19 109.57559 -0.00000
26 Bend 1 2 20 109.94973 0.00001
27 Bend 1 3 21 104.53688 0.00001
28 Bend 1 4 5 117.99720 0.00000
29 Bend 1 4 8 125.15008 -0.00000
30 Bend 1 14 13 124.78735 0.00003
31 Bend 1 14 15 118.92760 -0.00002
32 Bend 2 1 3 110.69435 -0.00002
33 Bend 2 1 4 109.48467 0.00008
34 Bend 2 1 14 111.57279 0.00001
35 Bend 3 1 4 110.40352 -0.00004
36 Bend 3 1 14 107.03636 -0.00001
37 Bend 4 1 14 107.58276 -0.00003
38 Bend 4 5 6 120.38333 -0.00001
39 Bend 4 5 7 118.12585 -0.00001
40 Bend 4 8 9 120.77588 -0.00003
41 Bend 4 8 22 119.32121 -0.00001
42 Bend 5 4 8 116.85272 -0.00000
43 Bend 6 5 7 121.48794 0.00002
44 Bend 8 9 10 120.27064 0.00006
45 Bend 8 9 13 119.54606 -0.00003
46 Bend 9 8 22 119.89216 0.00004
47 Bend 9 10 11 118.72476 0.00009
48 Bend 9 10 12 118.55673 -0.00003
49 Bend 9 13 14 121.55277 0.00006
50 Bend 9 13 23 119.36682 -0.00004
51 Bend 10 9 13 120.13522 -0.00003
52 Bend 11 10 12 122.71793 -0.00006
53 Bend 13 14 15 116.26900 -0.00001
54 Bend 14 13 23 119.07962 -0.00002
55 Bend 14 15 16 118.73501 0.00003
56 Bend 14 15 17 118.62483 -0.00003
57 Bend 16 15 17 122.63720 0.00000
58 Bend 18 2 19 109.35339 0.00000
59 Bend 18 2 20 108.71454 0.00000
60 Bend 19 2 20 109.31332 -0.00002
61 Torsion 1 4 5 6 -172.62694 -0.00009
62 Torsion 1 4 5 7 7.98146 -0.00001
63 Torsion 1 4 8 9 -3.25535 0.00001
64 Torsion 1 4 8 22 177.93858 0.00002
65 Torsion 1 14 13 9 1.91769 0.00000
66 Torsion 1 14 13 23 -178.40779 -0.00002
67 Torsion 1 14 15 16 10.78561 0.00004
68 Torsion 1 14 15 17 -169.82307 0.00005
69 Torsion 2 1 3 21 -66.90120 -0.00003
70 Torsion 2 1 4 5 66.57918 0.00000
71 Torsion 2 1 4 8 -113.42691 -0.00005
72 Torsion 2 1 14 13 112.82342 0.00008
73 Torsion 2 1 14 15 -65.66165 0.00005
74 Torsion 3 1 2 18 66.15930 0.00000
75 Torsion 3 1 2 19 -54.03454 -0.00000
76 Torsion 3 1 2 20 -174.20058 0.00002
77 Torsion 3 1 4 5 -55.53110 0.00000
78 Torsion 3 1 4 8 124.46281 -0.00005
79 Torsion 3 1 14 13 -125.93850 0.00006
80 Torsion 3 1 14 15 55.57643 0.00003
81 Torsion 4 1 2 18 -55.77667 0.00001
82 Torsion 4 1 2 19 -175.97051 0.00001
83 Torsion 4 1 2 20 63.86345 0.00002
84 Torsion 4 1 3 21 54.49418 0.00003
85 Torsion 4 1 14 13 -7.27909 -0.00000
86 Torsion 4 1 14 15 174.23584 -0.00004
87 Torsion 4 8 9 10 179.05802 0.00001
88 Torsion 4 8 9 13 -3.46016 -0.00001
89 Torsion 5 4 1 14 -172.00444 0.00005
90 Torsion 5 4 8 9 176.73863 -0.00004
91 Torsion 5 4 8 22 -2.06745 -0.00003
92 Torsion 6 5 4 8 7.37864 -0.00005
93 Torsion 7 5 4 8 -172.01296 0.00003
94 Torsion 8 4 1 14 7.98947 -0.00000
95 Torsion 8 9 10 11 -0.25547 0.00000
96 Torsion 8 9 10 12 -179.98841 0.00000
97 Torsion 8 9 13 14 4.14746 0.00001
98 Torsion 8 9 13 23 -175.52615 0.00003
99 Torsion 9 13 14 15 -179.56092 0.00003
100 Torsion 10 9 8 22 -2.14268 -0.00001
101 Torsion 10 9 13 14 -178.36725 -0.00001
102 Torsion 10 9 13 23 1.95914 0.00001
103 Torsion 11 10 9 13 -177.72238 0.00002
104 Torsion 12 10 9 13 2.54467 0.00002
105 Torsion 13 9 8 22 175.33914 -0.00002
106 Torsion 13 14 15 16 -167.82695 0.00001
107 Torsion 13 14 15 17 11.56437 0.00002
108 Torsion 14 1 2 18 -174.75396 -0.00001
109 Torsion 14 1 2 19 65.05220 -0.00002
110 Torsion 14 1 2 20 -55.11384 0.00000
111 Torsion 14 1 3 21 171.30694 -0.00002
112 Torsion 15 14 13 23 0.11361 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 19:49:32 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 19:49:44 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205004E+03 -0.21478E-04 0.11757E-02
20 -0.1848205551E+03 -0.10120E-05 0.24492E-05
30 -0.1848205583E+03 -0.92118E-07 0.21159E-06
40 -0.1848205584E+03 -0.75344E-07 0.65301E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 20:20:08 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205584E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450939855E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357522872E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598310316E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069483940E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740049563E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300300583E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771262186E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667732026E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671504574E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672443477E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138967881E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177802887E+01
orbital energies:
-0.1077353E+00 ( -2.932eV)
-0.1760660E+00 ( -4.791eV)
-0.1825811E+00 ( -4.968eV)
-0.1865342E+00 ( -5.076eV)
-0.1925515E+00 ( -5.240eV)
-0.1935222E+00 ( -5.266eV)
-0.2044070E+00 ( -5.562eV)
-0.2062943E+00 ( -5.614eV)
-0.2085236E+00 ( -5.674eV)
-0.2104439E+00 ( -5.727eV)
-0.2154113E+00 ( -5.862eV)
-0.2214772E+00 ( -6.027eV)
-0.2585996E+00 ( -7.037eV)
-0.2663026E+00 ( -7.247eV)
-0.2867796E+00 ( -7.804eV)
-0.3078274E+00 ( -8.376eV)
-0.3160374E+00 ( -8.600eV)
-0.3374883E+00 ( -9.184eV)
-0.3686404E+00 ( -10.031eV)
-0.3891599E+00 ( -10.590eV)
-0.4069217E+00 ( -11.073eV)
-0.4097178E+00 ( -11.149eV)
-0.4255886E+00 ( -11.581eV)
-0.4266746E+00 ( -11.610eV)
-0.4311912E+00 ( -11.733eV)
-0.4339800E+00 ( -11.809eV)
-0.4375035E+00 ( -11.905eV)
-0.4421374E+00 ( -12.031eV)
-0.4493508E+00 ( -12.228eV)
-0.4708684E+00 ( -12.813eV)
-0.4917478E+00 ( -13.381eV)
-0.5027917E+00 ( -13.682eV)
-0.5667431E+00 ( -15.422eV)
-0.6173996E+00 ( -16.800eV)
-0.6367182E+00 ( -17.326eV)
-0.6644316E+00 ( -18.080eV)
-0.7408899E+00 ( -20.161eV)
-0.7510313E+00 ( -20.437eV)
-0.8132744E+00 ( -22.130eV)
-0.9529633E+00 ( -25.932eV)
-0.9601096E+00 ( -26.126eV)
-0.9675775E+00 ( -26.329eV)
-0.9730177E+00 ( -26.477eV)
-0.1143074E+01 ( -31.105eV)
-0.1151032E+01 ( -31.321eV)
-0.1151580E+01 ( -31.336eV)
Total PSPW energy : -0.1848205584E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0005, -0.0255, -0.0004 )
spin down ( -0.0005, -0.0255, -0.0004 )
total ( -0.0005, -0.0255, -0.0004 )
ionic ( -0.0036, -0.0334, -0.0069 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2736, -0.6930, -0.5869 ) au
|mu| = 0.9485 au, 2.4106 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.118619E+02
main loop : 0.182375E+04
epilogue : 0.225445E+01
total : 0.183787E+04
cputime/step: 0.256866E+02 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.183787E+04 0.258855E+02 100.0 %
i/o time : 0.380625E+01 0.536092E-01 0.2 %
FFTs : 0.172944E+04 0.243584E+02 94.1 %
dot products : 0.477476E+00 0.672502E-02 0.0 %
geodesic : 0.516597E+00 0.727602E-02 0.0 %
ffm_dgemm : 0.882847E-01 0.124345E-02 0.0 %
fmf_dgemm : 0.376223E+00 0.529892E-02 0.0 %
mmm_dgemm : 0.758682E-02 0.106857E-03 0.0 %
m_diagonalize : 0.887809E-02 0.125044E-03 0.0 %
exchange correlation : 0.754928E+00 0.106328E-01 0.0 %
local pseudopotentials : 0.616783E-02 0.868709E-04 0.0 %
non-local pseudopotentials : 0.578515E+00 0.814809E-02 0.0 %
structure factors : 0.212607E-01 0.299446E-03 0.0 %
phase factors : 0.711540E-04 0.100217E-05 0.0 %
masking and packing : 0.766950E+00 0.108021E-01 0.0 %
queue fft : 0.613416E+01 0.863966E-01 0.3 %
queue fft (serial) : 0.296468E+01 0.417560E-01 0.2 %
queue fft (message passing): 0.303521E+01 0.427494E-01 0.2 %
HFX potential : 0.181267E+04 0.255306E+02 98.6 %
non-local psp FFM : 0.286545E+00 0.403584E-02 0.0 %
non-local psp FMF : 0.259036E+00 0.364840E-02 0.0 %
non-local psp FFM A : 0.171655E-01 0.241768E-03 0.0 %
non-local psp FFM B : 0.216565E+00 0.305021E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 71
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 20:20:10 2022 <<<
Line search:
step= 1.00 grad=-5.7D-06 hess= 7.2D-06 energy= -184.820558 mode=bracket
new step= 0.39 predicted energy= -184.820561
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 0.00366299 -1.26365071 -0.09304973
2 C 6.0000 -0.02195915 -2.01572795 -1.42484127
3 O 8.0000 0.04658908 -2.17160882 0.99420736
4 C 6.0000 -1.22199770 -0.37296903 0.00876188
5 N 7.0000 -2.48526818 -0.99352220 0.10029114
6 O 8.0000 -3.50640993 -0.32692920 0.04672407
7 O 8.0000 -2.52242229 -2.22141549 0.24608779
8 C 6.0000 -1.20330459 0.97772156 0.01708474
9 C 6.0000 -0.00801849 1.66761928 -0.00227840
10 N 7.0000 -0.00237519 3.07352258 -0.01318835
11 O 8.0000 -1.07526012 3.66685270 -0.01010630
12 O 8.0000 1.07629697 3.65527000 -0.03047227
13 C 6.0000 1.19343220 0.96246197 0.04152468
14 C 6.0000 1.22141667 -0.37838690 0.02065219
15 N 7.0000 2.51883926 -0.98735890 0.07983005
16 O 8.0000 2.61874356 -2.17630585 -0.16023011
17 O 8.0000 3.48146663 -0.28831513 0.35865736
18 H 1.0000 -0.93919836 -2.56429947 -1.51690481
19 H 1.0000 0.80334028 -2.69510838 -1.46913611
20 H 1.0000 0.04672124 -1.31880835 -2.24108024
21 H 1.0000 -0.78780011 -2.61074690 0.96904969
22 H 1.0000 -2.12224837 1.51103138 0.05819683
23 H 1.0000 2.10998925 1.49735783 0.09792453
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7190945570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1145137012 0.0580362252 0.0616949314
****************************************************
* *
* 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 Thu Mar 10 20:20:10 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 20:20:22 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205388E+03 -0.80937E-05 0.43343E-03
20 -0.1848205595E+03 -0.35470E-06 0.91565E-06
30 -0.1848205603E+03 -0.88524E-07 0.23966E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 20:44:45 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205603E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450898076E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357605454E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598322585E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069488387E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740127110E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300307247E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771278632E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667799565E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671521091E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672459695E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138976773E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177798079E+01
orbital energies:
-0.1077262E+00 ( -2.931eV)
-0.1760912E+00 ( -4.792eV)
-0.1825550E+00 ( -4.968eV)
-0.1865411E+00 ( -5.076eV)
-0.1925747E+00 ( -5.240eV)
-0.1935302E+00 ( -5.266eV)
-0.2043700E+00 ( -5.561eV)
-0.2062719E+00 ( -5.613eV)
-0.2085088E+00 ( -5.674eV)
-0.2104232E+00 ( -5.726eV)
-0.2154701E+00 ( -5.863eV)
-0.2214667E+00 ( -6.026eV)
-0.2585988E+00 ( -7.037eV)
-0.2662957E+00 ( -7.246eV)
-0.2867498E+00 ( -7.803eV)
-0.3077809E+00 ( -8.375eV)
-0.3160141E+00 ( -8.599eV)
-0.3374809E+00 ( -9.183eV)
-0.3686322E+00 ( -10.031eV)
-0.3891778E+00 ( -10.590eV)
-0.4069077E+00 ( -11.073eV)
-0.4097148E+00 ( -11.149eV)
-0.4255608E+00 ( -11.580eV)
-0.4266743E+00 ( -11.610eV)
-0.4311715E+00 ( -11.733eV)
-0.4339759E+00 ( -11.809eV)
-0.4374852E+00 ( -11.905eV)
-0.4421763E+00 ( -12.032eV)
-0.4493485E+00 ( -12.227eV)
-0.4708706E+00 ( -12.813eV)
-0.4917241E+00 ( -13.381eV)
-0.5028059E+00 ( -13.682eV)
-0.5667360E+00 ( -15.422eV)
-0.6173490E+00 ( -16.799eV)
-0.6367091E+00 ( -17.326eV)
-0.6644326E+00 ( -18.080eV)
-0.7408415E+00 ( -20.159eV)
-0.7510284E+00 ( -20.437eV)
-0.8132392E+00 ( -22.130eV)
-0.9530229E+00 ( -25.933eV)
-0.9601091E+00 ( -26.126eV)
-0.9675923E+00 ( -26.330eV)
-0.9730594E+00 ( -26.479eV)
-0.1143079E+01 ( -31.105eV)
-0.1151032E+01 ( -31.321eV)
-0.1151585E+01 ( -31.336eV)
Total PSPW energy : -0.1848205603E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0004, -0.0250, -0.0003 )
spin down ( -0.0004, -0.0250, -0.0003 )
total ( -0.0004, -0.0250, -0.0003 )
ionic ( -0.0035, -0.0329, -0.0068 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2766, -0.6946, -0.5880 ) au
|mu| = 0.9511 au, 2.4174 Debye
Translation force removed: ( 0.00002 0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000032 -0.000122 0.000069 )
2 C ( 0.000042 0.000110 -0.000082 )
3 O ( 0.000034 -0.000009 -0.000089 )
4 C ( -0.000008 0.000163 0.000178 )
5 N ( -0.000004 0.000055 0.000089 )
6 O ( 0.000070 0.000187 -0.000093 )
7 O ( -0.000051 -0.000199 0.000067 )
8 C ( -0.000279 -0.000373 0.000011 )
9 C ( 0.000056 0.000082 0.000013 )
10 N ( -0.000043 0.000088 0.000022 )
11 O ( 0.000120 -0.000044 -0.000014 )
12 O ( 0.000115 -0.000089 -0.000006 )
13 C ( -0.000129 0.000165 -0.000063 )
14 C ( -0.000021 -0.000083 0.000090 )
15 N ( 0.000078 -0.000096 -0.000030 )
16 O ( -0.000073 0.000163 0.000031 )
17 O ( -0.000018 -0.000020 -0.000122 )
18 H ( -0.000092 -0.000051 0.000010 )
19 H ( -0.000020 0.000011 0.000032 )
20 H ( -0.000080 -0.000002 -0.000002 )
21 H ( 0.000101 0.000093 -0.000006 )
22 H ( 0.000072 0.000044 -0.000007 )
23 H ( 0.000071 0.000021 -0.000076 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.821180E-03
|F|/nion = 0.357035E-04
max|Fatom|= 0.466294E-03 ( 0.024eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.113046E+02
main loop : 0.146325E+04
epilogue : 0.216649E+01
total : 0.147672E+04
cputime/step: 0.256710E+02 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.147672E+04 0.259074E+02 100.0 %
i/o time : 0.318101E+01 0.558072E-01 0.2 %
FFTs : 0.138725E+04 0.243377E+02 93.9 %
dot products : 0.407956E+00 0.715713E-02 0.0 %
geodesic : 0.415052E+00 0.728161E-02 0.0 %
ffm_dgemm : 0.698199E-01 0.122491E-02 0.0 %
fmf_dgemm : 0.304192E+00 0.533671E-02 0.0 %
mmm_dgemm : 0.603566E-02 0.105889E-03 0.0 %
m_diagonalize : 0.717898E-02 0.125947E-03 0.0 %
exchange correlation : 0.609065E+00 0.106854E-01 0.0 %
local pseudopotentials : 0.250203E-01 0.438953E-03 0.0 %
non-local pseudopotentials : 0.496113E+00 0.870374E-02 0.0 %
structure factors : 0.177093E-01 0.310689E-03 0.0 %
phase factors : 0.693640E-04 0.121691E-05 0.0 %
masking and packing : 0.624744E+00 0.109604E-01 0.0 %
queue fft : 0.492412E+01 0.863880E-01 0.3 %
queue fft (serial) : 0.238597E+01 0.418592E-01 0.2 %
queue fft (message passing): 0.243038E+01 0.426382E-01 0.2 %
HFX potential : 0.145425E+04 0.255132E+02 98.5 %
non-local psp FFM : 0.227042E+00 0.398320E-02 0.0 %
non-local psp FMF : 0.208980E+00 0.366632E-02 0.0 %
non-local psp FFM A : 0.135494E-01 0.237708E-03 0.0 %
non-local psp FFM B : 0.173152E+00 0.303775E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 20:44:47 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -184.82056028 -3.4D-07 0.00022 0.00006 0.00128 0.00370 35436.2
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 1.52969 -0.00002
2 Stretch 1 3 1.41717 0.00013
3 Stretch 1 4 1.51853 -0.00009
4 Stretch 1 14 1.50982 0.00003
5 Stretch 2 18 1.07272 -0.00008
6 Stretch 2 19 1.06988 0.00000
7 Stretch 2 20 1.07548 0.00000
8 Stretch 3 21 0.94323 0.00012
9 Stretch 4 5 1.41043 0.00002
10 Stretch 4 8 1.35085 0.00014
11 Stretch 5 6 1.22063 -0.00004
12 Stretch 5 7 1.23708 -0.00022
13 Stretch 8 9 1.38023 -0.00020
14 Stretch 8 22 1.06328 0.00004
15 Stretch 9 10 1.40596 0.00006
16 Stretch 9 13 1.39379 0.00017
17 Stretch 10 11 1.22602 0.00012
18 Stretch 10 12 1.22567 -0.00004
19 Stretch 13 14 1.34130 0.00000
20 Stretch 13 23 1.06272 -0.00006
21 Stretch 14 15 1.43445 0.00004
22 Stretch 15 16 1.21705 0.00018
23 Stretch 15 17 1.22191 0.00004
24 Bend 1 2 18 109.90519 -0.00001
25 Bend 1 2 19 109.59253 0.00003
26 Bend 1 2 20 109.94398 -0.00001
27 Bend 1 3 21 104.53822 0.00004
28 Bend 1 4 5 117.98306 -0.00015
29 Bend 1 4 8 125.15006 0.00003
30 Bend 1 14 13 124.78401 -0.00002
31 Bend 1 14 15 118.92706 -0.00000
32 Bend 2 1 3 110.69929 -0.00001
33 Bend 2 1 4 109.46490 0.00003
34 Bend 2 1 14 111.55236 0.00000
35 Bend 3 1 4 110.41394 -0.00004
36 Bend 3 1 14 107.06469 0.00002
37 Bend 4 1 14 107.58024 -0.00000
38 Bend 4 5 6 120.40854 0.00017
39 Bend 4 5 7 118.11587 -0.00011
40 Bend 4 8 9 120.77590 0.00002
41 Bend 4 8 22 119.32684 -0.00004
42 Bend 5 4 8 116.86681 0.00011
43 Bend 6 5 7 121.47301 -0.00006
44 Bend 8 9 10 120.22569 -0.00018
45 Bend 8 9 13 119.54932 -0.00001
46 Bend 9 8 22 119.88645 0.00002
47 Bend 9 10 11 118.71130 -0.00006
48 Bend 9 10 12 118.57187 0.00010
49 Bend 9 13 14 121.55065 -0.00002
50 Bend 9 13 23 119.37128 0.00001
51 Bend 10 9 13 120.17831 0.00019
52 Bend 11 10 12 122.71624 -0.00005
53 Bend 13 14 15 116.27100 0.00002
54 Bend 14 13 23 119.07728 0.00002
55 Bend 14 15 16 118.74021 0.00004
56 Bend 14 15 17 118.62609 -0.00002
57 Bend 16 15 17 122.63083 -0.00002
58 Bend 18 2 19 109.34786 -0.00001
59 Bend 18 2 20 108.71424 0.00001
60 Bend 19 2 20 109.31770 -0.00002
61 Torsion 1 4 5 6 -172.50462 -0.00008
62 Torsion 1 4 5 7 8.07093 -0.00002
63 Torsion 1 4 8 9 -3.30833 0.00001
64 Torsion 1 4 8 22 177.88919 0.00002
65 Torsion 1 14 13 9 1.97822 0.00000
66 Torsion 1 14 13 23 -178.34523 -0.00002
67 Torsion 1 14 15 16 10.71798 0.00003
68 Torsion 1 14 15 17 -169.88112 0.00004
69 Torsion 2 1 3 21 -66.87206 0.00000
70 Torsion 2 1 4 5 66.56236 0.00002
71 Torsion 2 1 4 8 -113.33357 -0.00002
72 Torsion 2 1 14 13 112.72686 0.00004
73 Torsion 2 1 14 15 -65.67278 0.00002
74 Torsion 3 1 2 18 66.10806 -0.00001
75 Torsion 3 1 2 19 -54.08344 -0.00002
76 Torsion 3 1 2 20 -174.26192 -0.00001
77 Torsion 3 1 4 5 -55.54779 0.00003
78 Torsion 3 1 4 8 124.55628 -0.00000
79 Torsion 3 1 14 13 -126.02286 0.00004
80 Torsion 3 1 14 15 55.57750 0.00002
81 Torsion 4 1 2 18 -55.83101 0.00003
82 Torsion 4 1 2 19 -176.02251 0.00002
83 Torsion 4 1 2 20 63.79902 0.00003
84 Torsion 4 1 3 21 54.50867 0.00001
85 Torsion 4 1 14 13 -7.33758 -0.00000
86 Torsion 4 1 14 15 174.26278 -0.00002
87 Torsion 4 8 9 10 179.06404 -0.00001
88 Torsion 4 8 9 13 -3.41632 -0.00002
89 Torsion 5 4 1 14 -172.05917 0.00004
90 Torsion 5 4 8 9 176.79469 -0.00003
91 Torsion 5 4 8 22 -2.00779 -0.00002
92 Torsion 6 5 4 8 7.39999 -0.00005
93 Torsion 7 5 4 8 -172.02445 0.00002
94 Torsion 8 4 1 14 8.04490 0.00000
95 Torsion 8 9 10 11 -0.26350 0.00001
96 Torsion 8 9 10 12 -179.99335 0.00000
97 Torsion 8 9 13 14 4.09958 0.00001
98 Torsion 8 9 13 23 -175.57604 0.00002
99 Torsion 9 13 14 15 -179.58380 0.00002
100 Torsion 10 9 8 22 -2.14014 -0.00002
101 Torsion 10 9 13 14 -178.37959 -0.00001
102 Torsion 10 9 13 23 1.94479 0.00001
103 Torsion 11 10 9 13 -177.76744 0.00002
104 Torsion 12 10 9 13 2.50271 0.00001
105 Torsion 13 9 8 22 175.37949 -0.00002
106 Torsion 13 14 15 16 -167.81626 0.00001
107 Torsion 13 14 15 17 11.58464 0.00003
108 Torsion 14 1 2 18 -174.77963 0.00001
109 Torsion 14 1 2 19 65.02887 0.00000
110 Torsion 14 1 2 20 -55.14961 0.00001
111 Torsion 14 1 3 21 171.34016 -0.00001
112 Torsion 15 14 13 23 0.09275 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 20:44:47 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 20:44:59 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205135E+03 -0.16852E-04 0.84306E-03
20 -0.1848205581E+03 -0.81307E-06 0.16277E-05
30 -0.1848205606E+03 -0.66873E-07 0.15995E-06
40 -0.1848205606E+03 -0.54768E-07 0.48143E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 21:15:48 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205606E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450912926E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357583373E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598314678E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069485147E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740107091E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300301451E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771274077E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667676981E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671516675E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672449216E+02 ( -0.10157E+01/electron)
K.S. HFX energy : -0.2138970294E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177800512E+01
orbital energies:
-0.1077173E+00 ( -2.931eV)
-0.1760462E+00 ( -4.790eV)
-0.1825933E+00 ( -4.969eV)
-0.1865388E+00 ( -5.076eV)
-0.1925523E+00 ( -5.240eV)
-0.1935766E+00 ( -5.268eV)
-0.2043814E+00 ( -5.562eV)
-0.2062879E+00 ( -5.613eV)
-0.2084993E+00 ( -5.674eV)
-0.2104305E+00 ( -5.726eV)
-0.2154493E+00 ( -5.863eV)
-0.2214685E+00 ( -6.027eV)
-0.2586013E+00 ( -7.037eV)
-0.2662961E+00 ( -7.246eV)
-0.2867490E+00 ( -7.803eV)
-0.3078529E+00 ( -8.377eV)
-0.3160200E+00 ( -8.599eV)
-0.3375108E+00 ( -9.184eV)
-0.3686257E+00 ( -10.031eV)
-0.3891877E+00 ( -10.590eV)
-0.4069092E+00 ( -11.073eV)
-0.4097098E+00 ( -11.149eV)
-0.4255714E+00 ( -11.580eV)
-0.4266684E+00 ( -11.610eV)
-0.4311796E+00 ( -11.733eV)
-0.4339503E+00 ( -11.808eV)
-0.4375047E+00 ( -11.905eV)
-0.4421174E+00 ( -12.031eV)
-0.4493526E+00 ( -12.228eV)
-0.4708866E+00 ( -12.814eV)
-0.4917362E+00 ( -13.381eV)
-0.5027931E+00 ( -13.682eV)
-0.5667556E+00 ( -15.422eV)
-0.6173611E+00 ( -16.799eV)
-0.6367112E+00 ( -17.326eV)
-0.6644261E+00 ( -18.080eV)
-0.7408622E+00 ( -20.160eV)
-0.7510209E+00 ( -20.436eV)
-0.8132599E+00 ( -22.130eV)
-0.9530520E+00 ( -25.934eV)
-0.9601053E+00 ( -26.126eV)
-0.9675826E+00 ( -26.329eV)
-0.9730431E+00 ( -26.478eV)
-0.1143031E+01 ( -31.104eV)
-0.1151040E+01 ( -31.322eV)
-0.1151549E+01 ( -31.335eV)
Total PSPW energy : -0.1848205606E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0003, -0.0254, -0.0007 )
spin down ( -0.0003, -0.0254, -0.0007 )
total ( -0.0003, -0.0254, -0.0007 )
ionic ( -0.0033, -0.0333, -0.0071 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2765, -0.6938, -0.5855 ) au
|mu| = 0.9490 au, 2.4120 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.117591E+02
main loop : 0.184896E+04
epilogue : 0.216883E+01
total : 0.186288E+04
cputime/step: 0.256799E+02 ( 72 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.186289E+04 0.258734E+02 100.0 %
i/o time : 0.358920E+01 0.498500E-01 0.2 %
FFTs : 0.175284E+04 0.243450E+02 94.1 %
dot products : 0.479185E+00 0.665535E-02 0.0 %
geodesic : 0.517893E+00 0.719296E-02 0.0 %
ffm_dgemm : 0.883333E-01 0.122685E-02 0.0 %
fmf_dgemm : 0.378658E+00 0.525914E-02 0.0 %
mmm_dgemm : 0.762789E-02 0.105943E-03 0.0 %
m_diagonalize : 0.889147E-02 0.123493E-03 0.0 %
exchange correlation : 0.766187E+00 0.106415E-01 0.0 %
local pseudopotentials : 0.617186E-02 0.857203E-04 0.0 %
non-local pseudopotentials : 0.597258E+00 0.829526E-02 0.0 %
structure factors : 0.219483E-01 0.304837E-03 0.0 %
phase factors : 0.778860E-04 0.108175E-05 0.0 %
masking and packing : 0.785546E+00 0.109104E-01 0.0 %
queue fft : 0.621484E+01 0.863172E-01 0.3 %
queue fft (serial) : 0.300872E+01 0.417878E-01 0.2 %
queue fft (message passing): 0.306859E+01 0.426192E-01 0.2 %
HFX potential : 0.183773E+04 0.255240E+02 98.6 %
non-local psp FFM : 0.291931E+00 0.405460E-02 0.0 %
non-local psp FMF : 0.271485E+00 0.377063E-02 0.0 %
non-local psp FFM A : 0.175636E-01 0.243938E-03 0.0 %
non-local psp FFM B : 0.220682E+00 0.306503E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 72
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 21:15:50 2022 <<<
Line search:
step= 1.00 grad=-4.6D-06 hess= 4.2D-06 energy= -184.820561 mode=downhill
new step= 0.54 predicted energy= -184.820562
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 14
--------
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 0.00367517 -1.26377772 -0.09199274
2 C 6.0000 -0.02217159 -2.01488584 -1.42434283
3 O 8.0000 0.04662776 -2.17254125 0.99455566
4 C 6.0000 -1.22192000 -0.37297222 0.01019112
5 N 7.0000 -2.48534354 -0.99354600 0.09982388
6 O 8.0000 -3.50643029 -0.32706910 0.04326650
7 O 8.0000 -2.52270055 -2.22136756 0.24614520
8 C 6.0000 -1.20329299 0.97769437 0.01763368
9 C 6.0000 -0.00795218 1.66752630 -0.00174298
10 N 7.0000 -0.00214377 3.07343962 -0.01330989
11 O 8.0000 -1.07496362 3.66710621 -0.01107877
12 O 8.0000 1.07673187 3.65476090 -0.03047713
13 C 6.0000 1.19344913 0.96229612 0.04156788
14 C 6.0000 1.22142724 -0.37862415 0.02174494
15 N 7.0000 2.51885503 -0.98758706 0.07992988
16 O 8.0000 2.61841986 -2.17674707 -0.15928549
17 O 8.0000 3.48184593 -0.28847907 0.35724064
18 H 1.0000 -0.93782317 -2.56639262 -1.51483317
19 H 1.0000 0.80519434 -2.69154882 -1.47096445
20 H 1.0000 0.04240799 -1.31704931 -2.24015064
21 H 1.0000 -0.78756748 -2.61188449 0.96874048
22 H 1.0000 -2.12217244 1.51116496 0.05820270
23 H 1.0000 2.11008294 1.49716781 0.09684024
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7164737537
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1232719771 0.0310842402 0.0457874767
****************************************************
* *
* 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 Thu Mar 10 21:15:50 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 21:16:02 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205513E+03 -0.35426E-05 0.17627E-03
20 -0.1848205608E+03 -0.16469E-06 0.34059E-06
30 -0.1848205610E+03 -0.90177E-07 0.24852E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 21:37:52 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205610E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450913344E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357592085E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598318280E+02 ( -0.78224E+00/electron)
HF exchange energy : -0.1069486625E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740115578E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300304095E+03 ( 0.28267E+01/electron)
V_local (planewave) : -0.1771275952E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667735695E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671518417E+04 ( 0.36337E+02/electron)
V_xc. (planewave) : -0.4672453975E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138973251E+02 ( -0.46499E+00/electron)
Virial Coefficient : -0.1177799955E+01
orbital energies:
-0.1077222E+00 ( -2.931eV)
-0.1760648E+00 ( -4.791eV)
-0.1825709E+00 ( -4.968eV)
-0.1865398E+00 ( -5.076eV)
-0.1925661E+00 ( -5.240eV)
-0.1935608E+00 ( -5.267eV)
-0.2043722E+00 ( -5.561eV)
-0.2062765E+00 ( -5.613eV)
-0.2085001E+00 ( -5.674eV)
-0.2104239E+00 ( -5.726eV)
-0.2154714E+00 ( -5.863eV)
-0.2214721E+00 ( -6.027eV)
-0.2586017E+00 ( -7.037eV)
-0.2662977E+00 ( -7.246eV)
-0.2867508E+00 ( -7.803eV)
-0.3078226E+00 ( -8.376eV)
-0.3160185E+00 ( -8.599eV)
-0.3374992E+00 ( -9.184eV)
-0.3686296E+00 ( -10.031eV)
-0.3891855E+00 ( -10.590eV)
-0.4069066E+00 ( -11.073eV)
-0.4097109E+00 ( -11.149eV)
-0.4255698E+00 ( -11.580eV)
-0.4266730E+00 ( -11.610eV)
-0.4311724E+00 ( -11.733eV)
-0.4339582E+00 ( -11.809eV)
-0.4374939E+00 ( -11.905eV)
-0.4421533E+00 ( -12.032eV)
-0.4493522E+00 ( -12.228eV)
-0.4708788E+00 ( -12.813eV)
-0.4917266E+00 ( -13.381eV)
-0.5028065E+00 ( -13.682eV)
-0.5667479E+00 ( -15.422eV)
-0.6173551E+00 ( -16.799eV)
-0.6367107E+00 ( -17.326eV)
-0.6644330E+00 ( -18.080eV)
-0.7408516E+00 ( -20.160eV)
-0.7510276E+00 ( -20.437eV)
-0.8132513E+00 ( -22.130eV)
-0.9530420E+00 ( -25.934eV)
-0.9601017E+00 ( -26.126eV)
-0.9675819E+00 ( -26.329eV)
-0.9730593E+00 ( -26.479eV)
-0.1143048E+01 ( -31.104eV)
-0.1151030E+01 ( -31.321eV)
-0.1151578E+01 ( -31.336eV)
Total PSPW energy : -0.1848205610E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0003, -0.0252, -0.0005 )
spin down ( -0.0003, -0.0252, -0.0005 )
total ( -0.0003, -0.0252, -0.0005 )
ionic ( -0.0034, -0.0331, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2770, -0.6944, -0.5865 ) au
|mu| = 0.9502 au, 2.4151 Debye
Translation force removed: ( 0.00003 0.00003 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000008 -0.000121 0.000099 )
2 C ( -0.000003 0.000092 -0.000103 )
3 O ( 0.000062 0.000049 -0.000132 )
4 C ( -0.000062 0.000126 0.000102 )
5 N ( -0.000023 0.000056 -0.000005 )
6 O ( 0.000082 0.000156 -0.000021 )
7 O ( -0.000048 -0.000166 0.000095 )
8 C ( -0.000234 -0.000348 0.000093 )
9 C ( 0.000045 0.000089 -0.000034 )
10 N ( -0.000112 0.000073 -0.000027 )
11 O ( 0.000226 -0.000151 0.000026 )
12 O ( 0.000091 0.000007 0.000004 )
13 C ( -0.000078 0.000130 0.000021 )
14 C ( -0.000034 -0.000031 0.000006 )
15 N ( 0.000072 -0.000160 -0.000024 )
16 O ( -0.000079 0.000147 0.000034 )
17 O ( -0.000005 0.000025 -0.000090 )
18 H ( -0.000095 -0.000038 -0.000012 )
19 H ( -0.000035 -0.000017 0.000030 )
20 H ( -0.000078 -0.000014 0.000002 )
21 H ( 0.000035 0.000080 0.000008 )
22 H ( 0.000059 0.000025 -0.000013 )
23 H ( 0.000068 0.000019 -0.000056 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.776414E-03
|F|/nion = 0.337571E-04
max|Fatom|= 0.429049E-03 ( 0.022eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.113699E+02
main loop : 0.131080E+04
epilogue : 0.221334E+01
total : 0.132438E+04
cputime/step: 0.257020E+02 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.132439E+04 0.259684E+02 100.0 %
i/o time : 0.326988E+01 0.641153E-01 0.2 %
FFTs : 0.124438E+04 0.243996E+02 94.0 %
dot products : 0.371038E+00 0.727525E-02 0.0 %
geodesic : 0.366642E+00 0.718907E-02 0.0 %
ffm_dgemm : 0.631015E-01 0.123728E-02 0.0 %
fmf_dgemm : 0.266864E+00 0.523263E-02 0.0 %
mmm_dgemm : 0.534504E-02 0.104805E-03 0.0 %
m_diagonalize : 0.632849E-02 0.124088E-03 0.0 %
exchange correlation : 0.545321E+00 0.106926E-01 0.0 %
local pseudopotentials : 0.245710E-01 0.481785E-03 0.0 %
non-local pseudopotentials : 0.447423E+00 0.877299E-02 0.0 %
structure factors : 0.158941E-01 0.311648E-03 0.0 %
phase factors : 0.824990E-04 0.161763E-05 0.0 %
masking and packing : 0.553186E+00 0.108468E-01 0.0 %
queue fft : 0.440738E+01 0.864192E-01 0.3 %
queue fft (serial) : 0.213333E+01 0.418299E-01 0.2 %
queue fft (message passing): 0.217699E+01 0.426861E-01 0.2 %
HFX potential : 0.130275E+04 0.255441E+02 98.4 %
non-local psp FFM : 0.205270E+00 0.402491E-02 0.0 %
non-local psp FMF : 0.184941E+00 0.362629E-02 0.0 %
non-local psp FFM A : 0.122913E-01 0.241007E-03 0.0 %
non-local psp FFM B : 0.155646E+00 0.305188E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 21:37:55 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -184.82056099 -7.1D-07 0.00026 0.00006 0.00203 0.00816 38623.9
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 1.52970 -0.00007
2 Stretch 1 3 1.41714 0.00018
3 Stretch 1 4 1.51857 -0.00005
4 Stretch 1 14 1.50975 -0.00004
5 Stretch 2 18 1.07274 -0.00007
6 Stretch 2 19 1.06985 -0.00001
7 Stretch 2 20 1.07549 0.00001
8 Stretch 3 21 0.94317 0.00007
9 Stretch 4 5 1.41046 0.00003
10 Stretch 4 8 1.35082 0.00016
11 Stretch 5 6 1.22066 -0.00001
12 Stretch 5 7 1.23707 -0.00019
13 Stretch 8 9 1.38025 -0.00020
14 Stretch 8 22 1.06329 0.00004
15 Stretch 9 10 1.40597 0.00007
16 Stretch 9 13 1.39377 0.00015
17 Stretch 10 11 1.22613 0.00026
18 Stretch 10 12 1.22564 -0.00007
19 Stretch 13 14 1.34136 0.00000
20 Stretch 13 23 1.06271 -0.00007
21 Stretch 14 15 1.43441 0.00001
22 Stretch 15 16 1.21706 0.00017
23 Stretch 15 17 1.22189 -0.00001
24 Bend 1 2 18 109.89704 -0.00001
25 Bend 1 2 19 109.59979 0.00003
26 Bend 1 2 20 109.94201 -0.00001
27 Bend 1 3 21 104.53188 0.00003
28 Bend 1 4 5 117.97709 -0.00012
29 Bend 1 4 8 125.15459 0.00003
30 Bend 1 14 13 124.77731 -0.00001
31 Bend 1 14 15 118.92832 -0.00003
32 Bend 2 1 3 110.69803 -0.00001
33 Bend 2 1 4 109.45128 0.00003
34 Bend 2 1 14 111.53827 -0.00002
35 Bend 3 1 4 110.42869 -0.00003
36 Bend 3 1 14 107.08319 0.00002
37 Bend 4 1 14 107.57681 -0.00000
38 Bend 4 5 6 120.40643 0.00015
39 Bend 4 5 7 118.11592 -0.00010
40 Bend 4 8 9 120.77035 -0.00001
41 Bend 4 8 22 119.33777 -0.00001
42 Bend 5 4 8 116.86786 0.00010
43 Bend 6 5 7 121.47549 -0.00005
44 Bend 8 9 10 120.22922 -0.00010
45 Bend 8 9 13 119.54987 -0.00001
46 Bend 9 8 22 119.88090 0.00003
47 Bend 9 10 11 118.72003 0.00002
48 Bend 9 10 12 118.55685 0.00001
49 Bend 9 13 14 121.55674 0.00001
50 Bend 9 13 23 119.36964 -0.00001
51 Bend 10 9 13 120.17622 0.00011
52 Bend 11 10 12 122.72249 -0.00003
53 Bend 13 14 15 116.27411 0.00004
54 Bend 14 13 23 119.07281 -0.00000
55 Bend 14 15 16 118.73947 0.00002
56 Bend 14 15 17 118.63046 0.00001
57 Bend 16 15 17 122.62730 -0.00003
58 Bend 18 2 19 109.34522 -0.00000
59 Bend 18 2 20 108.71429 0.00001
60 Bend 19 2 20 109.32316 -0.00002
61 Torsion 1 4 5 6 -172.33021 -0.00004
62 Torsion 1 4 5 7 8.19664 -0.00003
63 Torsion 1 4 8 9 -3.37369 0.00001
64 Torsion 1 4 8 22 177.83309 0.00002
65 Torsion 1 14 13 9 2.06213 0.00001
66 Torsion 1 14 13 23 -178.26766 -0.00001
67 Torsion 1 14 15 16 10.62441 0.00002
68 Torsion 1 14 15 17 -169.96564 0.00003
69 Torsion 2 1 3 21 -66.83676 0.00000
70 Torsion 2 1 4 5 66.50066 0.00002
71 Torsion 2 1 4 8 -113.24449 0.00000
72 Torsion 2 1 14 13 112.62947 0.00003
73 Torsion 2 1 14 15 -65.66863 0.00003
74 Torsion 3 1 2 18 65.88223 -0.00001
75 Torsion 3 1 2 19 -54.30549 -0.00002
76 Torsion 3 1 2 20 -174.49401 -0.00001
77 Torsion 3 1 4 5 -55.60851 0.00003
78 Torsion 3 1 4 8 124.64634 0.00001
79 Torsion 3 1 14 13 -126.11824 0.00002
80 Torsion 3 1 14 15 55.58366 0.00002
81 Torsion 4 1 2 18 -56.06542 0.00001
82 Torsion 4 1 2 19 -176.25313 0.00000
83 Torsion 4 1 2 20 63.55834 0.00001
84 Torsion 4 1 3 21 54.53586 0.00002
85 Torsion 4 1 14 13 -7.40766 0.00000
86 Torsion 4 1 14 15 174.29423 0.00000
87 Torsion 4 8 9 10 179.07669 -0.00000
88 Torsion 4 8 9 13 -3.35015 0.00000
89 Torsion 5 4 1 14 -172.14802 0.00002
90 Torsion 5 4 8 9 176.87861 -0.00001
91 Torsion 5 4 8 22 -1.91461 -0.00000
92 Torsion 6 5 4 8 7.43621 -0.00002
93 Torsion 7 5 4 8 -172.03694 -0.00001
94 Torsion 8 4 1 14 8.10683 -0.00000
95 Torsion 8 9 10 11 -0.27913 -0.00001
96 Torsion 8 9 10 12 -179.99913 0.00001
97 Torsion 8 9 13 14 4.02392 -0.00000
98 Torsion 8 9 13 23 -175.64533 0.00001
99 Torsion 9 13 14 15 -179.59902 0.00001
100 Torsion 10 9 8 22 -2.13661 -0.00001
101 Torsion 10 9 13 14 -178.40160 -0.00000
102 Torsion 10 9 13 23 1.92915 0.00001
103 Torsion 11 10 9 13 -177.83700 -0.00001
104 Torsion 12 10 9 13 2.44299 0.00001
105 Torsion 13 9 8 22 175.43655 -0.00001
106 Torsion 13 14 15 16 -167.81667 0.00002
107 Torsion 13 14 15 17 11.59328 0.00002
108 Torsion 14 1 2 18 -174.99222 0.00000
109 Torsion 14 1 2 19 64.82007 -0.00000
110 Torsion 14 1 2 20 -55.36846 0.00001
111 Torsion 14 1 3 21 171.38171 0.00002
112 Torsion 15 14 13 23 0.07118 -0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 21:37:55 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 21:38:07 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205528E+03 -0.32693E-05 0.18237E-03
20 -0.1848205612E+03 -0.14853E-06 0.27741E-06
30 -0.1848205614E+03 -0.85104E-07 0.29497E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 21:59:58 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205614E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450916913E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357673072E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598334143E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069492597E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740195815E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300313933E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771292616E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667959574E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671534614E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672474890E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138985195E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177797965E+01
orbital energies:
-0.1076998E+00 ( -2.931eV)
-0.1760432E+00 ( -4.790eV)
-0.1825728E+00 ( -4.968eV)
-0.1865431E+00 ( -5.076eV)
-0.1925443E+00 ( -5.239eV)
-0.1935897E+00 ( -5.268eV)
-0.2043579E+00 ( -5.561eV)
-0.2062751E+00 ( -5.613eV)
-0.2084980E+00 ( -5.674eV)
-0.2104278E+00 ( -5.726eV)
-0.2154674E+00 ( -5.863eV)
-0.2214592E+00 ( -6.026eV)
-0.2585981E+00 ( -7.037eV)
-0.2662943E+00 ( -7.246eV)
-0.2867592E+00 ( -7.803eV)
-0.3078462E+00 ( -8.377eV)
-0.3159991E+00 ( -8.599eV)
-0.3375326E+00 ( -9.185eV)
-0.3686051E+00 ( -10.030eV)
-0.3892013E+00 ( -10.591eV)
-0.4069032E+00 ( -11.072eV)
-0.4096991E+00 ( -11.149eV)
-0.4255682E+00 ( -11.580eV)
-0.4266706E+00 ( -11.610eV)
-0.4311598E+00 ( -11.733eV)
-0.4339671E+00 ( -11.809eV)
-0.4375063E+00 ( -11.905eV)
-0.4421281E+00 ( -12.031eV)
-0.4493680E+00 ( -12.228eV)
-0.4708870E+00 ( -12.814eV)
-0.4917083E+00 ( -13.380eV)
-0.5027982E+00 ( -13.682eV)
-0.5667583E+00 ( -15.422eV)
-0.6173323E+00 ( -16.799eV)
-0.6367036E+00 ( -17.326eV)
-0.6643931E+00 ( -18.079eV)
-0.7408301E+00 ( -20.159eV)
-0.7510176E+00 ( -20.436eV)
-0.8132360E+00 ( -22.129eV)
-0.9531399E+00 ( -25.936eV)
-0.9601347E+00 ( -26.127eV)
-0.9675980E+00 ( -26.330eV)
-0.9730811E+00 ( -26.479eV)
-0.1143089E+01 ( -31.105eV)
-0.1151034E+01 ( -31.321eV)
-0.1151558E+01 ( -31.336eV)
Total PSPW energy : -0.1848205614E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0002, -0.0253, -0.0006 )
spin down ( -0.0002, -0.0253, -0.0006 )
total ( -0.0002, -0.0253, -0.0006 )
ionic ( -0.0033, -0.0332, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2779, -0.6944, -0.5856 ) au
|mu| = 0.9499 au, 2.4144 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.119184E+02
main loop : 0.131101E+04
epilogue : 0.219960E+01
total : 0.132513E+04
cputime/step: 0.257060E+02 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.132513E+04 0.259829E+02 100.0 %
i/o time : 0.379539E+01 0.744193E-01 0.3 %
FFTs : 0.124402E+04 0.243926E+02 93.9 %
dot products : 0.340338E+00 0.667330E-02 0.0 %
geodesic : 0.366801E+00 0.719217E-02 0.0 %
ffm_dgemm : 0.632911E-01 0.124100E-02 0.0 %
fmf_dgemm : 0.268068E+00 0.525623E-02 0.0 %
mmm_dgemm : 0.538352E-02 0.105559E-03 0.0 %
m_diagonalize : 0.632585E-02 0.124036E-03 0.0 %
exchange correlation : 0.542508E+00 0.106374E-01 0.0 %
local pseudopotentials : 0.711542E-02 0.139518E-03 0.0 %
non-local pseudopotentials : 0.414596E+00 0.812933E-02 0.0 %
structure factors : 0.153231E-01 0.300452E-03 0.0 %
phase factors : 0.748780E-04 0.146820E-05 0.0 %
masking and packing : 0.550798E+00 0.108000E-01 0.0 %
queue fft : 0.440774E+01 0.864262E-01 0.3 %
queue fft (serial) : 0.213379E+01 0.418390E-01 0.2 %
queue fft (message passing): 0.217614E+01 0.426694E-01 0.2 %
HFX potential : 0.130302E+04 0.255495E+02 98.3 %
non-local psp FFM : 0.203555E+00 0.399127E-02 0.0 %
non-local psp FMF : 0.187484E+00 0.367616E-02 0.0 %
non-local psp FFM A : 0.122434E-01 0.240066E-03 0.0 %
non-local psp FFM B : 0.155057E+00 0.304033E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 22:00:00 2022 <<<
Line search:
step= 1.00 grad=-1.9D-06 hess= 1.5D-06 energy= -184.820561 mode=downhill
new step= 0.62 predicted energy= -184.820562
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 15
--------
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 0.00373144 -1.26389334 -0.09150653
2 C 6.0000 -0.02241361 -2.01450290 -1.42425844
3 O 8.0000 0.04688350 -2.17296251 0.99455381
4 C 6.0000 -1.22189151 -0.37309963 0.01099183
5 N 7.0000 -2.48539976 -0.99361168 0.09958492
6 O 8.0000 -3.50625749 -0.32694724 0.04150647
7 O 8.0000 -2.52307378 -2.22141118 0.24638285
8 C 6.0000 -1.20331063 0.97747828 0.01796364
9 C 6.0000 -0.00792594 1.66741557 -0.00149602
10 N 7.0000 -0.00197928 3.07329885 -0.01340900
11 O 8.0000 -1.07472578 3.66691095 -0.01142231
12 O 8.0000 1.07693003 3.65461708 -0.03043924
13 C 6.0000 1.19347395 0.96228154 0.04160365
14 C 6.0000 1.22144667 -0.37869005 0.02234657
15 N 7.0000 2.51891085 -0.98757629 0.08013917
16 O 8.0000 2.61829746 -2.17681846 -0.15845728
17 O 8.0000 3.48200208 -0.28821001 0.35650180
18 H 1.0000 -0.93756834 -2.56704604 -1.51420418
19 H 1.0000 0.80564942 -2.69026703 -1.47176629
20 H 1.0000 0.04059004 -1.31631206 -2.23986688
21 H 1.0000 -0.78724969 -2.61231042 0.96856302
22 H 1.0000 -2.12204791 1.51116774 0.05813900
23 H 1.0000 2.11016393 1.49717285 0.09625416
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7260834897
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1310913286 0.0199311283 0.0457341980
****************************************************
* *
* 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 Thu Mar 10 22:00:00 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 22:00:12 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205605E+03 -0.47393E-06 0.26150E-04
20 -0.1848205615E+03 -0.84244E-07 0.21254E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 22:15:12 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205615E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450917828E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357642063E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598328349E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069490458E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740165297E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300310303E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771286261E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667878817E+01 ( -0.14495E+00/electron)
V_Coul (planewave) : 0.1671528413E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672467234E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138980915E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177798861E+01
orbital energies:
-0.1077092E+00 ( -2.931eV)
-0.1760497E+00 ( -4.791eV)
-0.1825707E+00 ( -4.968eV)
-0.1865409E+00 ( -5.076eV)
-0.1925537E+00 ( -5.240eV)
-0.1935789E+00 ( -5.268eV)
-0.2043620E+00 ( -5.561eV)
-0.2062744E+00 ( -5.613eV)
-0.2084971E+00 ( -5.674eV)
-0.2104240E+00 ( -5.726eV)
-0.2154707E+00 ( -5.863eV)
-0.2214639E+00 ( -6.026eV)
-0.2586010E+00 ( -7.037eV)
-0.2662968E+00 ( -7.246eV)
-0.2867595E+00 ( -7.803eV)
-0.3078402E+00 ( -8.377eV)
-0.3160084E+00 ( -8.599eV)
-0.3375223E+00 ( -9.185eV)
-0.3686162E+00 ( -10.031eV)
-0.3891965E+00 ( -10.591eV)
-0.4069039E+00 ( -11.073eV)
-0.4097016E+00 ( -11.149eV)
-0.4255700E+00 ( -11.580eV)
-0.4266718E+00 ( -11.610eV)
-0.4311638E+00 ( -11.733eV)
-0.4339628E+00 ( -11.809eV)
-0.4375004E+00 ( -11.905eV)
-0.4421393E+00 ( -12.031eV)
-0.4493624E+00 ( -12.228eV)
-0.4708836E+00 ( -12.813eV)
-0.4917133E+00 ( -13.380eV)
-0.5028026E+00 ( -13.682eV)
-0.5667565E+00 ( -15.422eV)
-0.6173417E+00 ( -16.799eV)
-0.6367066E+00 ( -17.326eV)
-0.6644116E+00 ( -18.080eV)
-0.7408387E+00 ( -20.159eV)
-0.7510227E+00 ( -20.437eV)
-0.8132434E+00 ( -22.130eV)
-0.9531033E+00 ( -25.935eV)
-0.9601207E+00 ( -26.126eV)
-0.9675887E+00 ( -26.330eV)
-0.9730740E+00 ( -26.479eV)
-0.1143072E+01 ( -31.105eV)
-0.1151029E+01 ( -31.321eV)
-0.1151568E+01 ( -31.336eV)
Total PSPW energy : -0.1848205615E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0003, -0.0253, -0.0005 )
spin down ( -0.0003, -0.0253, -0.0005 )
total ( -0.0003, -0.0253, -0.0005 )
ionic ( -0.0033, -0.0332, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2776, -0.6943, -0.5860 ) au
|mu| = 0.9500 au, 2.4145 Debye
Translation force removed: ( 0.00003 0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000019 -0.000055 0.000051 )
2 C ( 0.000002 0.000115 -0.000058 )
3 O ( 0.000046 -0.000037 -0.000071 )
4 C ( -0.000041 0.000046 0.000024 )
5 N ( -0.000038 0.000041 -0.000052 )
6 O ( 0.000047 0.000151 0.000028 )
7 O ( -0.000057 -0.000104 0.000153 )
8 C ( -0.000150 -0.000193 0.000092 )
9 C ( 0.000033 0.000045 -0.000084 )
10 N ( -0.000066 0.000031 -0.000016 )
11 O ( 0.000134 -0.000066 0.000038 )
12 O ( 0.000059 -0.000023 0.000002 )
13 C ( -0.000056 0.000057 0.000035 )
14 C ( -0.000010 0.000004 -0.000072 )
15 N ( 0.000044 -0.000088 -0.000032 )
16 O ( -0.000045 0.000075 0.000024 )
17 O ( 0.000031 -0.000007 -0.000083 )
18 H ( -0.000038 -0.000031 0.000022 )
19 H ( -0.000027 0.000040 -0.000001 )
20 H ( -0.000099 0.000014 0.000020 )
21 H ( -0.000018 0.000042 0.000039 )
22 H ( 0.000041 0.000019 0.000001 )
23 H ( 0.000049 0.000008 -0.000032 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.529565E-03
|F|/nion = 0.230246E-04
max|Fatom|= 0.260583E-03 ( 0.013eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.118508E+02
main loop : 0.900483E+03
epilogue : 0.224609E+01
total : 0.914580E+03
cputime/step: 0.257281E+02 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.914582E+03 0.261309E+02 100.0 %
i/o time : 0.379765E+01 0.108504E+00 0.4 %
FFTs : 0.854573E+03 0.244164E+02 93.4 %
dot products : 0.267199E+00 0.763426E-02 0.0 %
geodesic : 0.248508E+00 0.710024E-02 0.0 %
ffm_dgemm : 0.418552E-01 0.119586E-02 0.0 %
fmf_dgemm : 0.182216E+00 0.520619E-02 0.0 %
mmm_dgemm : 0.372270E-02 0.106363E-03 0.0 %
m_diagonalize : 0.442164E-02 0.126333E-03 0.0 %
exchange correlation : 0.371388E+00 0.106111E-01 0.0 %
local pseudopotentials : 0.250465E-01 0.715613E-03 0.0 %
non-local pseudopotentials : 0.321561E+00 0.918744E-02 0.0 %
structure factors : 0.112532E-01 0.321520E-03 0.0 %
phase factors : 0.677860E-04 0.193674E-05 0.0 %
masking and packing : 0.384356E+00 0.109816E-01 0.0 %
queue fft : 0.302741E+01 0.864974E-01 0.3 %
queue fft (serial) : 0.146235E+01 0.417816E-01 0.2 %
queue fft (message passing): 0.149812E+01 0.428033E-01 0.2 %
HFX potential : 0.894905E+03 0.255687E+02 97.8 %
non-local psp FFM : 0.143178E+00 0.409079E-02 0.0 %
non-local psp FMF : 0.127157E+00 0.363306E-02 0.0 %
non-local psp FFM A : 0.851535E-02 0.243296E-03 0.0 %
non-local psp FFM B : 0.106204E+00 0.303441E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 35
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 22:15:15 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -184.82056145 -4.6D-07 0.00016 0.00004 0.00088 0.00344 40864.0
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 1.52981 0.00004
2 Stretch 1 3 1.41697 0.00003
3 Stretch 1 4 1.51861 -0.00006
4 Stretch 1 14 1.50976 -0.00004
5 Stretch 2 18 1.07280 -0.00002
6 Stretch 2 19 1.06986 0.00002
7 Stretch 2 20 1.07548 0.00001
8 Stretch 3 21 0.94312 0.00000
9 Stretch 4 5 1.41044 -0.00001
10 Stretch 4 8 1.35072 0.00011
11 Stretch 5 6 1.22064 -0.00003
12 Stretch 5 7 1.23712 -0.00014
13 Stretch 8 9 1.38034 -0.00011
14 Stretch 8 22 1.06326 0.00003
15 Stretch 9 10 1.40595 0.00007
16 Stretch 9 13 1.39371 0.00008
17 Stretch 10 11 1.22604 0.00014
18 Stretch 10 12 1.22567 -0.00003
19 Stretch 13 14 1.34140 0.00004
20 Stretch 13 23 1.06274 -0.00004
21 Stretch 14 15 1.43440 -0.00004
22 Stretch 15 16 1.21701 0.00010
23 Stretch 15 17 1.22190 -0.00002
24 Bend 1 2 18 109.89705 -0.00001
25 Bend 1 2 19 109.59526 0.00002
26 Bend 1 2 20 109.94694 0.00001
27 Bend 1 3 21 104.52543 0.00000
28 Bend 1 4 5 117.98044 -0.00016
29 Bend 1 4 8 125.15346 0.00005
30 Bend 1 14 13 124.77780 0.00000
31 Bend 1 14 15 118.92838 -0.00001
32 Bend 2 1 3 110.69988 -0.00003
33 Bend 2 1 4 109.43994 0.00003
34 Bend 2 1 14 111.54073 0.00002
35 Bend 3 1 4 110.43689 -0.00002
36 Bend 3 1 14 107.08537 0.00001
37 Bend 4 1 14 107.57385 -0.00001
38 Bend 4 5 6 120.39366 0.00013
39 Bend 4 5 7 118.12280 -0.00009
40 Bend 4 8 9 120.77166 -0.00001
41 Bend 4 8 22 119.35323 -0.00001
42 Bend 5 4 8 116.86527 0.00012
43 Bend 6 5 7 121.48145 -0.00004
44 Bend 8 9 10 120.23790 -0.00006
45 Bend 8 9 13 119.55051 -0.00003
46 Bend 9 8 22 119.86422 0.00002
47 Bend 9 10 11 118.71385 -0.00001
48 Bend 9 10 12 118.56177 0.00003
49 Bend 9 13 14 121.55450 0.00000
50 Bend 9 13 23 119.37305 -0.00000
51 Bend 10 9 13 120.16771 0.00008
52 Bend 11 10 12 122.72380 -0.00002
53 Bend 13 14 15 116.27228 0.00001
54 Bend 14 13 23 119.07164 0.00000
55 Bend 14 15 16 118.73604 0.00002
56 Bend 14 15 17 118.62669 -0.00002
57 Bend 16 15 17 122.63449 -0.00000
58 Bend 18 2 19 109.34214 -0.00000
59 Bend 18 2 20 108.70852 -0.00000
60 Bend 19 2 20 109.33161 -0.00002
61 Torsion 1 4 5 6 -172.23793 -0.00001
62 Torsion 1 4 5 7 8.27953 -0.00006
63 Torsion 1 4 8 9 -3.41007 0.00000
64 Torsion 1 4 8 22 177.79182 0.00001
65 Torsion 1 14 13 9 2.10941 0.00001
66 Torsion 1 14 13 23 -178.22043 0.00000
67 Torsion 1 14 15 16 10.56743 0.00002
68 Torsion 1 14 15 17 -170.02328 0.00002
69 Torsion 2 1 3 21 -66.82652 0.00002
70 Torsion 2 1 4 5 66.45995 -0.00003
71 Torsion 2 1 4 8 -113.19816 -0.00003
72 Torsion 2 1 14 13 112.56890 0.00003
73 Torsion 2 1 14 15 -65.67620 0.00004
74 Torsion 3 1 2 18 65.80567 0.00000
75 Torsion 3 1 2 19 -54.37542 0.00000
76 Torsion 3 1 2 20 -174.57460 0.00000
77 Torsion 3 1 4 5 -55.64937 0.00000
78 Torsion 3 1 4 8 124.69252 -0.00001
79 Torsion 3 1 14 13 -126.17365 0.00002
80 Torsion 3 1 14 15 55.58125 0.00002
81 Torsion 4 1 2 18 -56.14590 0.00003
82 Torsion 4 1 2 19 -176.32699 0.00003
83 Torsion 4 1 2 20 63.47383 0.00003
84 Torsion 4 1 3 21 54.53853 0.00002
85 Torsion 4 1 14 13 -7.45387 -0.00000
86 Torsion 4 1 14 15 174.30103 -0.00000
87 Torsion 4 8 9 10 179.08361 -0.00001
88 Torsion 4 8 9 13 -3.32103 0.00000
89 Torsion 5 4 1 14 -172.19419 0.00001
90 Torsion 5 4 8 9 176.92838 -0.00000
91 Torsion 5 4 8 22 -1.86974 0.00000
92 Torsion 6 5 4 8 7.44872 -0.00000
93 Torsion 7 5 4 8 -172.03381 -0.00005
94 Torsion 8 4 1 14 8.14769 0.00000
95 Torsion 8 9 10 11 -0.28017 -0.00001
96 Torsion 8 9 10 12 179.99018 0.00001
97 Torsion 8 9 13 14 3.98911 -0.00001
98 Torsion 8 9 13 23 -175.68008 -0.00000
99 Torsion 9 13 14 15 -179.60345 0.00001
100 Torsion 10 9 8 22 -2.12438 -0.00002
101 Torsion 10 9 13 14 -178.41381 -0.00000
102 Torsion 10 9 13 23 1.91700 0.00001
103 Torsion 11 10 9 13 -177.86061 -0.00001
104 Torsion 12 10 9 13 2.40974 0.00000
105 Torsion 13 9 8 22 175.47098 -0.00000
106 Torsion 13 14 15 16 -167.82513 0.00003
107 Torsion 13 14 15 17 11.58415 0.00002
108 Torsion 14 1 2 18 -175.06322 0.00001
109 Torsion 14 1 2 19 64.75569 0.00001
110 Torsion 14 1 2 20 -55.44348 0.00001
111 Torsion 14 1 3 21 171.38646 0.00000
112 Torsion 15 14 13 23 0.06671 -0.00000
Restricting large step in mode 1 eval= 5.3D-05 step= 1.6D+00 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 22:15:15 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 22:15:27 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848181049E+03 -0.81159E-03 0.43540E-01
20 -0.1848202788E+03 -0.42088E-04 0.79871E-04
30 -0.1848204089E+03 -0.35766E-05 0.93096E-05
40 -0.1848204235E+03 -0.56910E-06 0.12532E-05
50 -0.1848204258E+03 -0.81203E-07 0.21590E-06
60 -0.1848204259E+03 -0.65534E-07 0.47793E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 23:05:34 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848204259E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4451217964E+02 ( -0.96766E+00/electron)
hartree energy : 0.8358701657E+03 ( 0.18171E+02/electron)
exc-corr energy : -0.3598540431E+02 ( -0.78229E+00/electron)
HF exchange energy : -0.1069570520E+02 ( -0.23252E+00/electron)
ion-ion energy : 0.6741241531E+03 ( 0.29310E+02/ion)
kinetic (planewave) : 0.1300441776E+03 ( 0.28270E+01/electron)
V_local (planewave) : -0.1771507082E+04 ( -0.38511E+02/electron)
V_nl (planewave) : -0.6670731020E+01 ( -0.14502E+00/electron)
V_Coul (planewave) : 0.1671740331E+04 ( 0.36342E+02/electron)
V_xc. (planewave) : -0.4672746552E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2139141039E+02 ( -0.46503E+00/electron)
Virial Coefficient : -0.1177791653E+01
orbital energies:
-0.1073930E+00 ( -2.922eV)
-0.1756999E+00 ( -4.781eV)
-0.1824774E+00 ( -4.966eV)
-0.1865691E+00 ( -5.077eV)
-0.1923316E+00 ( -5.234eV)
-0.1941416E+00 ( -5.283eV)
-0.2041293E+00 ( -5.555eV)
-0.2061525E+00 ( -5.610eV)
-0.2083765E+00 ( -5.670eV)
-0.2104363E+00 ( -5.726eV)
-0.2156678E+00 ( -5.869eV)
-0.2213678E+00 ( -6.024eV)
-0.2585819E+00 ( -7.036eV)
-0.2662471E+00 ( -7.245eV)
-0.2869546E+00 ( -7.808eV)
-0.3084330E+00 ( -8.393eV)
-0.3157996E+00 ( -8.593eV)
-0.3381235E+00 ( -9.201eV)
-0.3683553E+00 ( -10.024eV)
-0.3894476E+00 ( -10.597eV)
-0.4068238E+00 ( -11.070eV)
-0.4095189E+00 ( -11.144eV)
-0.4255678E+00 ( -11.580eV)
-0.4267342E+00 ( -11.612eV)
-0.4309666E+00 ( -11.727eV)
-0.4339993E+00 ( -11.810eV)
-0.4376475E+00 ( -11.909eV)
-0.4418747E+00 ( -12.024eV)
-0.4496580E+00 ( -12.236eV)
-0.4710012E+00 ( -12.817eV)
-0.4914088E+00 ( -13.372eV)
-0.5028156E+00 ( -13.682eV)
-0.5669332E+00 ( -15.427eV)
-0.6170128E+00 ( -16.790eV)
-0.6365983E+00 ( -17.323eV)
-0.6640835E+00 ( -18.071eV)
-0.7405266E+00 ( -20.151eV)
-0.7509639E+00 ( -20.435eV)
-0.8130769E+00 ( -22.125eV)
-0.9545402E+00 ( -25.975eV)
-0.9604759E+00 ( -26.136eV)
-0.9677238E+00 ( -26.333eV)
-0.9735049E+00 ( -26.491eV)
-0.1143536E+01 ( -31.117eV)
-0.1150990E+01 ( -31.320eV)
-0.1151422E+01 ( -31.332eV)
Total PSPW energy : -0.1848204259E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0014, -0.0274, -0.0014 )
spin down ( 0.0014, -0.0274, -0.0014 )
total ( 0.0014, -0.0274, -0.0014 )
ionic ( -0.0018, -0.0354, -0.0077 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2970, -0.7003, -0.5712 ) au
|mu| = 0.9513 au, 2.4177 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.115720E+02
main loop : 0.300794E+04
epilogue : 0.208173E+01
total : 0.302160E+04
cputime/step: 0.257089E+02 ( 117 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.302160E+04 0.258256E+02 100.0 %
i/o time : 0.332356E+01 0.284065E-01 0.1 %
FFTs : 0.285590E+04 0.244094E+02 94.5 %
dot products : 0.950074E+00 0.812029E-02 0.0 %
geodesic : 0.103356E+01 0.883387E-02 0.0 %
ffm_dgemm : 0.144426E+00 0.123441E-02 0.0 %
fmf_dgemm : 0.620902E+00 0.530686E-02 0.0 %
mmm_dgemm : 0.124119E-01 0.106084E-03 0.0 %
m_diagonalize : 0.142256E-01 0.121586E-03 0.0 %
exchange correlation : 0.124912E+01 0.106762E-01 0.0 %
local pseudopotentials : 0.712886E-02 0.609304E-04 0.0 %
non-local pseudopotentials : 0.947912E+00 0.810181E-02 0.0 %
structure factors : 0.346274E-01 0.295960E-03 0.0 %
phase factors : 0.663750E-04 0.567308E-06 0.0 %
masking and packing : 0.122383E+01 0.104601E-01 0.0 %
queue fft : 0.101713E+02 0.869338E-01 0.3 %
queue fft (serial) : 0.488855E+01 0.417825E-01 0.2 %
queue fft (message passing): 0.506030E+01 0.432504E-01 0.2 %
HFX potential : 0.298951E+04 0.255513E+02 98.9 %
non-local psp FFM : 0.472650E+00 0.403974E-02 0.0 %
non-local psp FMF : 0.421423E+00 0.360190E-02 0.0 %
non-local psp FFM A : 0.281066E-01 0.240227E-03 0.0 %
non-local psp FFM B : 0.354117E+00 0.302664E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 117
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 23:05:37 2022 <<<
Line search:
step= 1.00 grad=-2.8D-05 hess= 1.6D-04 energy= -184.820426 mode=bracket
new step= 0.08 predicted energy= -184.820563
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 16
--------
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 0.00383537 -1.26414612 -0.09049277
2 C 6.0000 -0.02287702 -2.01364316 -1.42409110
3 O 8.0000 0.04733992 -2.17385571 0.99457478
4 C 6.0000 -1.22185923 -0.37337571 0.01255725
5 N 7.0000 -2.48557243 -0.99369734 0.09909338
6 O 8.0000 -3.50592003 -0.32658634 0.03785690
7 O 8.0000 -2.52396321 -2.22144038 0.24700702
8 C 6.0000 -1.20333885 0.97702579 0.01857690
9 C 6.0000 -0.00785636 1.66714338 -0.00104055
10 N 7.0000 -0.00162282 3.07296164 -0.01366276
11 O 8.0000 -1.07421705 3.66648432 -0.01214880
12 O 8.0000 1.07737805 3.65423229 -0.03037346
13 C 6.0000 1.19353714 0.96219940 0.04170195
14 C 6.0000 1.22150360 -0.37886421 0.02355152
15 N 7.0000 2.51905211 -0.98759547 0.08061553
16 O 8.0000 2.61810312 -2.17700892 -0.15668847
17 O 8.0000 3.48236214 -0.28769545 0.35498797
18 H 1.0000 -0.93670223 -2.56884138 -1.51265995
19 H 1.0000 0.80699116 -2.68705804 -1.47374878
20 H 1.0000 0.03619970 -1.31459993 -2.23922099
21 H 1.0000 -0.78667701 -2.61322359 0.96822517
22 H 1.0000 -2.12179649 1.51114382 0.05792875
23 H 1.0000 2.11033608 1.49712512 0.09515522
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7420364596
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1467950354 -0.0050973427 0.0459379875
****************************************************
* *
* 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 Thu Mar 10 23:05:37 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 23:05:49 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848186027E+03 -0.68333E-03 0.36498E-01
20 -0.1848204370E+03 -0.35541E-04 0.68265E-04
30 -0.1848205468E+03 -0.29928E-05 0.77477E-05
40 -0.1848205589E+03 -0.46116E-06 0.98919E-06
50 -0.1848205608E+03 -0.65684E-07 0.17068E-06
60 -0.1848205608E+03 -0.53084E-07 0.38970E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Mar 10 23:55:27 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205608E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450944560E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357722322E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598345089E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069496611E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740247089E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300320618E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771303039E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6668107939E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671544464E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672489288E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138993222E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177798560E+01
orbital energies:
-0.1076816E+00 ( -2.930eV)
-0.1760154E+00 ( -4.790eV)
-0.1825624E+00 ( -4.968eV)
-0.1865444E+00 ( -5.076eV)
-0.1925392E+00 ( -5.239eV)
-0.1936350E+00 ( -5.269eV)
-0.2043311E+00 ( -5.560eV)
-0.2062624E+00 ( -5.613eV)
-0.2084834E+00 ( -5.673eV)
-0.2104187E+00 ( -5.726eV)
-0.2155093E+00 ( -5.864eV)
-0.2214630E+00 ( -6.026eV)
-0.2585991E+00 ( -7.037eV)
-0.2662941E+00 ( -7.246eV)
-0.2867724E+00 ( -7.804eV)
-0.3078873E+00 ( -8.378eV)
-0.3159869E+00 ( -8.599eV)
-0.3375712E+00 ( -9.186eV)
-0.3685895E+00 ( -10.030eV)
-0.3892218E+00 ( -10.591eV)
-0.4068973E+00 ( -11.072eV)
-0.4096816E+00 ( -11.148eV)
-0.4255788E+00 ( -11.581eV)
-0.4266770E+00 ( -11.611eV)
-0.4311360E+00 ( -11.732eV)
-0.4339635E+00 ( -11.809eV)
-0.4375082E+00 ( -11.905eV)
-0.4421330E+00 ( -12.031eV)
-0.4493859E+00 ( -12.229eV)
-0.4708953E+00 ( -12.814eV)
-0.4916763E+00 ( -13.379eV)
-0.5028180E+00 ( -13.682eV)
-0.5667692E+00 ( -15.423eV)
-0.6173084E+00 ( -16.798eV)
-0.6366989E+00 ( -17.326eV)
-0.6643811E+00 ( -18.079eV)
-0.7408084E+00 ( -20.159eV)
-0.7510196E+00 ( -20.436eV)
-0.8132263E+00 ( -22.129eV)
-0.9532339E+00 ( -25.939eV)
-0.9601509E+00 ( -26.127eV)
-0.9675854E+00 ( -26.330eV)
-0.9731254E+00 ( -26.480eV)
-0.1143110E+01 ( -31.106eV)
-0.1151008E+01 ( -31.321eV)
-0.1151579E+01 ( -31.336eV)
Total PSPW energy : -0.1848205608E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0001, -0.0255, -0.0006 )
spin down ( -0.0001, -0.0255, -0.0006 )
total ( -0.0001, -0.0255, -0.0006 )
ionic ( -0.0032, -0.0334, -0.0071 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2803, -0.6951, -0.5846 ) au
|mu| = 0.9505 au, 2.4158 Debye
Translation force removed: ( 0.00003 0.00003 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000025 0.000060 -0.000083 )
2 C ( -0.000037 0.000053 0.000055 )
3 O ( 0.000009 -0.000070 0.000040 )
4 C ( 0.000016 -0.000065 -0.000158 )
5 N ( -0.000049 -0.000050 -0.000026 )
6 O ( -0.000033 0.000032 0.000120 )
7 O ( 0.000030 0.000053 0.000087 )
8 C ( 0.000008 0.000058 0.000120 )
9 C ( 0.000067 -0.000043 -0.000184 )
10 N ( 0.000049 -0.000026 0.000047 )
11 O ( -0.000047 0.000069 0.000052 )
12 O ( 0.000034 -0.000051 -0.000029 )
13 C ( -0.000020 -0.000025 0.000109 )
14 C ( 0.000017 0.000044 -0.000194 )
15 N ( -0.000069 0.000090 -0.000021 )
16 O ( 0.000022 -0.000044 -0.000040 )
17 O ( 0.000049 -0.000064 -0.000003 )
18 H ( -0.000000 0.000013 0.000031 )
19 H ( -0.000029 0.000003 0.000002 )
20 H ( -0.000050 0.000020 0.000018 )
21 H ( -0.000084 -0.000007 0.000087 )
22 H ( -0.000019 -0.000010 0.000040 )
23 H ( 0.000005 -0.000010 0.000028 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.514622E-03
|F|/nion = 0.223749E-04
max|Fatom|= 0.200571E-03 ( 0.010eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.118901E+02
main loop : 0.297808E+04
epilogue : 0.219756E+01
total : 0.299217E+04
cputime/step: 0.256731E+02 ( 116 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.299217E+04 0.257946E+02 100.0 %
i/o time : 0.377690E+01 0.325595E-01 0.1 %
FFTs : 0.282546E+04 0.243574E+02 94.4 %
dot products : 0.956760E+00 0.824793E-02 0.0 %
geodesic : 0.100508E+01 0.866452E-02 0.0 %
ffm_dgemm : 0.145127E+00 0.125109E-02 0.0 %
fmf_dgemm : 0.618965E+00 0.533591E-02 0.0 %
mmm_dgemm : 0.123414E-01 0.106392E-03 0.0 %
m_diagonalize : 0.142981E-01 0.123260E-03 0.0 %
exchange correlation : 0.122756E+01 0.105824E-01 0.0 %
local pseudopotentials : 0.251036E-01 0.216411E-03 0.0 %
non-local pseudopotentials : 0.973635E+00 0.839341E-02 0.0 %
structure factors : 0.349181E-01 0.301018E-03 0.0 %
phase factors : 0.724480E-04 0.624552E-06 0.0 %
masking and packing : 0.123516E+01 0.106480E-01 0.0 %
queue fft : 0.100349E+02 0.865077E-01 0.3 %
queue fft (serial) : 0.485194E+01 0.418271E-01 0.2 %
queue fft (message passing): 0.496147E+01 0.427713E-01 0.2 %
HFX potential : 0.295980E+04 0.255155E+02 98.9 %
non-local psp FFM : 0.469575E+00 0.404806E-02 0.0 %
non-local psp FMF : 0.416574E+00 0.359115E-02 0.0 %
non-local psp FFM A : 0.281624E-01 0.242779E-03 0.0 %
non-local psp FFM B : 0.351725E+00 0.303212E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 116
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Mar 10 23:55:29 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -184.82056080 6.5D-07 0.00014 0.00003 0.00202 0.00832 46878.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53001 0.00013
2 Stretch 1 3 1.41663 -0.00014
3 Stretch 1 4 1.51869 0.00005
4 Stretch 1 14 1.50978 -0.00003
5 Stretch 2 18 1.07292 0.00004
6 Stretch 2 19 1.06988 -0.00000
7 Stretch 2 20 1.07545 0.00000
8 Stretch 3 21 0.94304 -0.00007
9 Stretch 4 5 1.41041 -0.00003
10 Stretch 4 8 1.35054 -0.00002
11 Stretch 5 6 1.22061 -0.00003
12 Stretch 5 7 1.23722 0.00003
13 Stretch 8 9 1.38052 -0.00003
14 Stretch 8 22 1.06320 -0.00001
15 Stretch 9 10 1.40589 0.00001
16 Stretch 9 13 1.39360 0.00003
17 Stretch 10 11 1.22586 -0.00008
18 Stretch 10 12 1.22572 0.00000
19 Stretch 13 14 1.34148 0.00006
20 Stretch 13 23 1.06279 -0.00000
21 Stretch 14 15 1.43438 -0.00001
22 Stretch 15 16 1.21689 -0.00004
23 Stretch 15 17 1.22193 -0.00002
24 Bend 1 2 18 109.89561 0.00000
25 Bend 1 2 19 109.58770 0.00001
26 Bend 1 2 20 109.95442 0.00001
27 Bend 1 3 21 104.51466 -0.00004
28 Bend 1 4 5 117.99039 0.00001
29 Bend 1 4 8 125.14955 0.00002
30 Bend 1 14 13 124.77746 -0.00000
31 Bend 1 14 15 118.93010 -0.00000
32 Bend 2 1 3 110.70674 -0.00002
33 Bend 2 1 4 109.41309 -0.00001
34 Bend 2 1 14 111.54047 0.00001
35 Bend 3 1 4 110.45471 0.00003
36 Bend 3 1 14 107.09259 0.00000
37 Bend 4 1 14 107.56992 -0.00002
38 Bend 4 5 6 120.36658 -0.00003
39 Bend 4 5 7 118.13731 0.00004
40 Bend 4 8 9 120.77434 0.00003
41 Bend 4 8 22 119.38230 0.00000
42 Bend 5 4 8 116.85820 -0.00003
43 Bend 6 5 7 121.49416 -0.00001
44 Bend 8 9 10 120.25440 -0.00004
45 Bend 8 9 13 119.55288 -0.00001
46 Bend 9 8 22 119.83269 -0.00003
47 Bend 9 10 11 118.70199 -0.00004
48 Bend 9 10 12 118.56976 0.00005
49 Bend 9 13 14 121.55018 -0.00001
50 Bend 9 13 23 119.37997 0.00001
51 Bend 10 9 13 120.15041 0.00005
52 Bend 11 10 12 122.72776 -0.00001
53 Bend 13 14 15 116.26837 0.00001
54 Bend 14 13 23 119.06905 0.00001
55 Bend 14 15 16 118.72964 -0.00000
56 Bend 14 15 17 118.62014 -0.00004
57 Bend 16 15 17 122.64737 0.00004
58 Bend 18 2 19 109.33605 -0.00000
59 Bend 18 2 20 108.69744 -0.00001
60 Bend 19 2 20 109.35036 -0.00001
61 Torsion 1 4 5 6 -172.05058 0.00005
62 Torsion 1 4 5 7 8.44951 -0.00002
63 Torsion 1 4 8 9 -3.48014 -0.00001
64 Torsion 1 4 8 22 177.71065 -0.00001
65 Torsion 1 14 13 9 2.19747 0.00002
66 Torsion 1 14 13 23 -178.13090 0.00002
67 Torsion 1 14 15 16 10.45485 -0.00001
68 Torsion 1 14 15 17 -170.14193 -0.00003
69 Torsion 2 1 3 21 -66.80620 0.00002
70 Torsion 2 1 4 5 66.38604 -0.00003
71 Torsion 2 1 4 8 -113.10209 0.00000
72 Torsion 2 1 14 13 112.44676 -0.00001
73 Torsion 2 1 14 15 -65.69811 0.00001
74 Torsion 3 1 2 18 65.60826 0.00001
75 Torsion 3 1 2 19 -54.55969 0.00001
76 Torsion 3 1 2 20 -174.78190 0.00001
77 Torsion 3 1 4 5 -55.72568 -0.00002
78 Torsion 3 1 4 8 124.78619 0.00001
79 Torsion 3 1 14 13 -126.28282 -0.00003
80 Torsion 3 1 14 15 55.57231 -0.00000
81 Torsion 4 1 2 18 -56.35222 -0.00001
82 Torsion 4 1 2 19 -176.52017 -0.00001
83 Torsion 4 1 2 20 63.25762 -0.00001
84 Torsion 4 1 3 21 54.54153 0.00002
85 Torsion 4 1 14 13 -7.54037 -0.00001
86 Torsion 4 1 14 15 174.31475 0.00002
87 Torsion 4 8 9 10 179.09718 -0.00001
88 Torsion 4 8 9 13 -3.26497 0.00002
89 Torsion 5 4 1 14 -172.28652 -0.00003
90 Torsion 5 4 8 9 177.02652 0.00002
91 Torsion 5 4 8 22 -1.78270 0.00002
92 Torsion 6 5 4 8 7.48028 0.00002
93 Torsion 7 5 4 8 -172.01963 -0.00005
94 Torsion 8 4 1 14 8.22536 0.00001
95 Torsion 8 9 10 11 -0.28022 -0.00000
96 Torsion 8 9 10 12 179.96680 0.00000
97 Torsion 8 9 13 14 3.92362 -0.00002
98 Torsion 8 9 13 23 -175.74701 -0.00003
99 Torsion 9 13 14 15 -179.61312 -0.00001
100 Torsion 10 9 8 22 -2.09894 -0.00001
101 Torsion 10 9 13 14 -178.43603 0.00001
102 Torsion 10 9 13 23 1.89334 0.00000
103 Torsion 11 10 9 13 -177.90388 -0.00003
104 Torsion 12 10 9 13 2.34313 -0.00003
105 Torsion 13 9 8 22 175.53891 0.00002
106 Torsion 13 14 15 16 -167.84597 0.00001
107 Torsion 13 14 15 17 11.55725 -0.00001
108 Torsion 14 1 2 18 -175.24716 0.00001
109 Torsion 14 1 2 19 64.58488 0.00001
110 Torsion 14 1 2 20 -55.63733 0.00001
111 Torsion 14 1 3 21 171.39842 0.00002
112 Torsion 15 14 13 23 0.05851 -0.00000
Restricting overall step due to uphill motion. alpha= 0.50
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Thu Mar 10 23:55:29 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Thu Mar 10 23:55:41 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205603E+03 -0.42478E-06 0.22852E-04
20 -0.1848205612E+03 -0.98830E-07 0.26437E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 11 00:10:39 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205612E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450924996E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357714035E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598341940E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069495444E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740237062E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300318457E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771301107E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6668036039E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671542807E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672485103E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138990889E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177797531E+01
orbital energies:
-0.1076809E+00 ( -2.930eV)
-0.1760268E+00 ( -4.790eV)
-0.1825648E+00 ( -4.968eV)
-0.1865417E+00 ( -5.076eV)
-0.1925460E+00 ( -5.239eV)
-0.1936271E+00 ( -5.269eV)
-0.2043307E+00 ( -5.560eV)
-0.2062611E+00 ( -5.613eV)
-0.2084781E+00 ( -5.673eV)
-0.2104129E+00 ( -5.726eV)
-0.2155131E+00 ( -5.864eV)
-0.2214598E+00 ( -6.026eV)
-0.2585993E+00 ( -7.037eV)
-0.2662919E+00 ( -7.246eV)
-0.2867691E+00 ( -7.803eV)
-0.3078860E+00 ( -8.378eV)
-0.3159882E+00 ( -8.599eV)
-0.3375671E+00 ( -9.186eV)
-0.3685942E+00 ( -10.030eV)
-0.3892204E+00 ( -10.591eV)
-0.4068961E+00 ( -11.072eV)
-0.4096785E+00 ( -11.148eV)
-0.4255727E+00 ( -11.581eV)
-0.4266787E+00 ( -11.611eV)
-0.4311357E+00 ( -11.732eV)
-0.4339588E+00 ( -11.809eV)
-0.4375008E+00 ( -11.905eV)
-0.4421327E+00 ( -12.031eV)
-0.4493814E+00 ( -12.228eV)
-0.4708944E+00 ( -12.814eV)
-0.4916738E+00 ( -13.379eV)
-0.5028208E+00 ( -13.683eV)
-0.5667627E+00 ( -15.423eV)
-0.6173038E+00 ( -16.798eV)
-0.6366960E+00 ( -17.326eV)
-0.6643988E+00 ( -18.079eV)
-0.7408032E+00 ( -20.158eV)
-0.7510220E+00 ( -20.437eV)
-0.8132234E+00 ( -22.129eV)
-0.9532232E+00 ( -25.939eV)
-0.9601476E+00 ( -26.127eV)
-0.9675763E+00 ( -26.329eV)
-0.9731178E+00 ( -26.480eV)
-0.1143095E+01 ( -31.105eV)
-0.1151007E+01 ( -31.321eV)
-0.1151564E+01 ( -31.336eV)
Total PSPW energy : -0.1848205612E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0001, -0.0254, -0.0006 )
spin down ( -0.0001, -0.0254, -0.0006 )
total ( -0.0001, -0.0254, -0.0006 )
ionic ( -0.0032, -0.0333, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2808, -0.6953, -0.5851 ) au
|mu| = 0.9512 au, 2.4175 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.120278E+02
main loop : 0.898332E+03
epilogue : 0.228324E+01
total : 0.912643E+03
cputime/step: 0.256666E+02 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.912644E+03 0.260756E+02 100.0 %
i/o time : 0.395255E+01 0.112930E+00 0.4 %
FFTs : 0.851785E+03 0.243367E+02 93.3 %
dot products : 0.233790E+00 0.667970E-02 0.0 %
geodesic : 0.248839E+00 0.710968E-02 0.0 %
ffm_dgemm : 0.422083E-01 0.120595E-02 0.0 %
fmf_dgemm : 0.182959E+00 0.522741E-02 0.0 %
mmm_dgemm : 0.363757E-02 0.103931E-03 0.0 %
m_diagonalize : 0.442197E-02 0.126342E-03 0.0 %
exchange correlation : 0.372726E+00 0.106493E-01 0.0 %
local pseudopotentials : 0.711679E-02 0.203337E-03 0.0 %
non-local pseudopotentials : 0.289536E+00 0.827245E-02 0.0 %
structure factors : 0.108663E-01 0.310466E-03 0.0 %
phase factors : 0.596470E-04 0.170420E-05 0.0 %
masking and packing : 0.376991E+00 0.107712E-01 0.0 %
queue fft : 0.302429E+01 0.864082E-01 0.3 %
queue fft (serial) : 0.146648E+01 0.418994E-01 0.2 %
queue fft (message passing): 0.149210E+01 0.426315E-01 0.2 %
HFX potential : 0.892823E+03 0.255092E+02 97.8 %
non-local psp FFM : 0.141211E+00 0.403460E-02 0.0 %
non-local psp FMF : 0.132023E+00 0.377208E-02 0.0 %
non-local psp FFM A : 0.866377E-02 0.247536E-03 0.0 %
non-local psp FFM B : 0.108611E+00 0.310318E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 35
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 00:10:42 2022 <<<
Line search:
step= 0.50 grad=-1.2D-06 hess= 9.0D-07 energy= -184.820561 mode=downhill
new step= 0.69 predicted energy= -184.820561
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 17
--------
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 0.00379533 -1.26408059 -0.09095765
2 C 6.0000 -0.02279279 -2.01388947 -1.42429424
3 O 8.0000 0.04730556 -2.17343607 0.99448748
4 C 6.0000 -1.22198229 -0.37343087 0.01179800
5 N 7.0000 -2.48563073 -0.99377599 0.09925018
6 O 8.0000 -3.50602521 -0.32657521 0.03919281
7 O 8.0000 -2.52391136 -2.22156725 0.24701216
8 C 6.0000 -1.20348678 0.97696872 0.01824635
9 C 6.0000 -0.00798336 1.66711233 -0.00137113
10 N 7.0000 -0.00152413 3.07292206 -0.01362367
11 O 8.0000 -1.07400991 3.66666433 -0.01166933
12 O 8.0000 1.07767063 3.65388367 -0.03040182
13 C 6.0000 1.19342956 0.96226357 0.04169823
14 C 6.0000 1.22147164 -0.37874377 0.02299407
15 N 7.0000 2.51905911 -0.98738295 0.08060703
16 O 8.0000 2.61828796 -2.17669923 -0.15702659
17 O 8.0000 3.48228465 -0.28760382 0.35561776
18 H 1.0000 -0.93691818 -2.56853855 -1.51314871
19 H 1.0000 0.80669590 -2.68782157 -1.47330120
20 H 1.0000 0.03711042 -1.31508795 -2.23956450
21 H 1.0000 -0.78679686 -2.61272338 0.96854892
22 H 1.0000 -2.12198902 1.51098987 0.05783535
23 H 1.0000 2.11017552 1.49723613 0.09577525
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7398044843
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1495414088 0.0017522559 0.0494377349
****************************************************
* *
* 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 Fri Mar 11 00:10:42 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Fri Mar 11 00:10:54 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205613E+03 -0.10729E-06 0.31880E-05
20 -0.1848205614E+03 -0.87367E-07 0.10194E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 11 00:22:26 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205614E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450912074E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357711546E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598340331E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069494853E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740233388E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300317428E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771300438E+04 ( -0.38507E+02/electron)
V_nl (planewave) : -0.6668007404E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671542309E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672482991E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138989706E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177796769E+01
orbital energies:
-0.1076803E+00 ( -2.930eV)
-0.1760272E+00 ( -4.790eV)
-0.1825665E+00 ( -4.968eV)
-0.1865398E+00 ( -5.076eV)
-0.1925468E+00 ( -5.240eV)
-0.1936236E+00 ( -5.269eV)
-0.2043303E+00 ( -5.560eV)
-0.2062610E+00 ( -5.613eV)
-0.2084767E+00 ( -5.673eV)
-0.2104108E+00 ( -5.726eV)
-0.2155140E+00 ( -5.864eV)
-0.2214586E+00 ( -6.026eV)
-0.2585970E+00 ( -7.037eV)
-0.2662897E+00 ( -7.246eV)
-0.2867669E+00 ( -7.803eV)
-0.3078851E+00 ( -8.378eV)
-0.3159891E+00 ( -8.599eV)
-0.3375649E+00 ( -9.186eV)
-0.3685942E+00 ( -10.030eV)
-0.3892193E+00 ( -10.591eV)
-0.4068956E+00 ( -11.072eV)
-0.4096771E+00 ( -11.148eV)
-0.4255690E+00 ( -11.580eV)
-0.4266791E+00 ( -11.611eV)
-0.4311350E+00 ( -11.732eV)
-0.4339573E+00 ( -11.809eV)
-0.4374981E+00 ( -11.905eV)
-0.4421332E+00 ( -12.031eV)
-0.4493785E+00 ( -12.228eV)
-0.4708941E+00 ( -12.814eV)
-0.4916726E+00 ( -13.379eV)
-0.5028208E+00 ( -13.683eV)
-0.5667593E+00 ( -15.422eV)
-0.6173022E+00 ( -16.798eV)
-0.6366951E+00 ( -17.325eV)
-0.6644047E+00 ( -18.080eV)
-0.7408001E+00 ( -20.158eV)
-0.7510229E+00 ( -20.437eV)
-0.8132214E+00 ( -22.129eV)
-0.9532125E+00 ( -25.938eV)
-0.9601470E+00 ( -26.127eV)
-0.9675728E+00 ( -26.329eV)
-0.9731128E+00 ( -26.480eV)
-0.1143090E+01 ( -31.105eV)
-0.1151007E+01 ( -31.321eV)
-0.1151561E+01 ( -31.336eV)
Total PSPW energy : -0.1848205614E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0001, -0.0254, -0.0006 )
spin down ( -0.0001, -0.0254, -0.0006 )
total ( -0.0001, -0.0254, -0.0006 )
ionic ( -0.0032, -0.0333, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2808, -0.6953, -0.5854 ) au
|mu| = 0.9513 au, 2.4178 Debye
Translation force removed: ( 0.00003 0.00003 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000013 0.000065 -0.000033 )
2 C ( -0.000050 0.000089 0.000045 )
3 O ( -0.000020 -0.000140 0.000008 )
4 C ( 0.000029 -0.000040 0.000008 )
5 N ( -0.000060 -0.000032 0.000084 )
6 O ( -0.000022 -0.000002 0.000031 )
7 O ( -0.000021 0.000102 0.000092 )
8 C ( 0.000047 0.000079 0.000058 )
9 C ( 0.000088 -0.000033 -0.000128 )
10 N ( 0.000078 -0.000044 0.000081 )
11 O ( -0.000025 0.000048 -0.000001 )
12 O ( -0.000006 -0.000032 -0.000024 )
13 C ( 0.000011 -0.000025 0.000021 )
14 C ( 0.000030 0.000021 -0.000102 )
15 N ( -0.000036 0.000098 -0.000042 )
16 O ( 0.000000 -0.000087 -0.000049 )
17 O ( 0.000027 -0.000029 -0.000074 )
18 H ( 0.000007 0.000011 0.000034 )
19 H ( -0.000052 0.000030 -0.000030 )
20 H ( -0.000066 0.000023 0.000016 )
21 H ( -0.000082 -0.000006 0.000062 )
22 H ( -0.000012 -0.000009 0.000016 )
23 H ( 0.000003 -0.000014 -0.000031 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.441346E-03
|F|/nion = 0.191889E-04
max|Fatom|= 0.159409E-03 ( 0.008eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.119650E+02
main loop : 0.692560E+03
epilogue : 0.218816E+01
total : 0.706713E+03
cputime/step: 0.256504E+02 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.706716E+03 0.261747E+02 100.0 %
i/o time : 0.380469E+01 0.140915E+00 0.5 %
FFTs : 0.656691E+03 0.243219E+02 92.9 %
dot products : 0.208644E+00 0.772757E-02 0.0 %
geodesic : 0.181931E+00 0.673817E-02 0.0 %
ffm_dgemm : 0.309350E-01 0.114574E-02 0.0 %
fmf_dgemm : 0.133919E+00 0.495995E-02 0.0 %
mmm_dgemm : 0.268326E-02 0.993801E-04 0.0 %
m_diagonalize : 0.329596E-02 0.122073E-03 0.0 %
exchange correlation : 0.288905E+00 0.107002E-01 0.0 %
local pseudopotentials : 0.259346E-01 0.960542E-03 0.0 %
non-local pseudopotentials : 0.256745E+00 0.950907E-02 0.0 %
structure factors : 0.904517E-02 0.335006E-03 0.0 %
phase factors : 0.701790E-04 0.259922E-05 0.0 %
masking and packing : 0.294769E+00 0.109174E-01 0.0 %
queue fft : 0.233197E+01 0.863692E-01 0.3 %
queue fft (serial) : 0.112885E+01 0.418092E-01 0.2 %
queue fft (message passing): 0.115200E+01 0.426668E-01 0.2 %
HFX potential : 0.688225E+03 0.254898E+02 97.4 %
non-local psp FFM : 0.109371E+00 0.405077E-02 0.0 %
non-local psp FMF : 0.101131E+00 0.374560E-02 0.0 %
non-local psp FFM A : 0.643992E-02 0.238516E-03 0.0 %
non-local psp FFM B : 0.831741E-01 0.308052E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 27
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 00:22:29 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -184.82056136 -5.6D-07 0.00014 0.00003 0.00065 0.00252 48497.8
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 1.52994 0.00012
2 Stretch 1 3 1.41669 -0.00014
3 Stretch 1 4 1.51867 0.00003
4 Stretch 1 14 1.50982 -0.00006
5 Stretch 2 18 1.07292 0.00005
6 Stretch 2 19 1.06988 0.00002
7 Stretch 2 20 1.07544 0.00000
8 Stretch 3 21 0.94307 -0.00007
9 Stretch 4 5 1.41042 -0.00008
10 Stretch 4 8 1.35054 -0.00000
11 Stretch 5 6 1.22064 -0.00000
12 Stretch 5 7 1.23724 0.00007
13 Stretch 8 9 1.38055 -0.00001
14 Stretch 8 22 1.06320 -0.00001
15 Stretch 9 10 1.40588 0.00004
16 Stretch 9 13 1.39358 0.00003
17 Stretch 10 11 1.22587 -0.00006
18 Stretch 10 12 1.22575 0.00004
19 Stretch 13 14 1.34143 0.00005
20 Stretch 13 23 1.06280 0.00001
21 Stretch 14 15 1.43440 0.00000
22 Stretch 15 16 1.21688 -0.00007
23 Stretch 15 17 1.22194 -0.00001
24 Bend 1 2 18 109.89725 -0.00001
25 Bend 1 2 19 109.58240 -0.00001
26 Bend 1 2 20 109.95269 0.00002
27 Bend 1 3 21 104.52240 -0.00002
28 Bend 1 4 5 117.99517 -0.00003
29 Bend 1 4 8 125.14700 0.00003
30 Bend 1 14 13 124.77778 0.00001
31 Bend 1 14 15 118.93397 -0.00004
32 Bend 2 1 3 110.71243 -0.00001
33 Bend 2 1 4 109.41228 0.00001
34 Bend 2 1 14 111.54149 0.00005
35 Bend 3 1 4 110.45029 0.00001
36 Bend 3 1 14 107.08547 -0.00004
37 Bend 4 1 14 107.57538 -0.00002
38 Bend 4 5 6 120.36435 -0.00002
39 Bend 4 5 7 118.13793 0.00001
40 Bend 4 8 9 120.77344 -0.00000
41 Bend 4 8 22 119.37816 0.00002
42 Bend 5 4 8 116.85651 -0.00001
43 Bend 6 5 7 121.49565 0.00002
44 Bend 8 9 10 120.26393 0.00002
45 Bend 8 9 13 119.55570 -0.00003
46 Bend 9 8 22 119.83784 -0.00002
47 Bend 9 10 11 118.70410 -0.00001
48 Bend 9 10 12 118.56179 0.00001
49 Bend 9 13 14 121.54815 0.00000
50 Bend 9 13 23 119.38091 0.00000
51 Bend 10 9 13 120.13687 0.00000
52 Bend 11 10 12 122.73364 -0.00000
53 Bend 13 14 15 116.26567 0.00003
54 Bend 14 13 23 119.07017 -0.00000
55 Bend 14 15 16 118.72655 -0.00001
56 Bend 14 15 17 118.62898 -0.00001
57 Bend 16 15 17 122.64156 0.00001
58 Bend 18 2 19 109.33763 0.00000
59 Bend 18 2 20 108.69814 -0.00001
60 Bend 19 2 20 109.35354 -0.00000
61 Torsion 1 4 5 6 -172.12578 -0.00002
62 Torsion 1 4 5 7 8.38907 -0.00003
63 Torsion 1 4 8 9 -3.44281 -0.00000
64 Torsion 1 4 8 22 177.74154 0.00001
65 Torsion 1 14 13 9 2.14631 0.00002
66 Torsion 1 14 13 23 -178.17711 0.00001
67 Torsion 1 14 15 16 10.50157 0.00001
68 Torsion 1 14 15 17 -170.10198 0.00001
69 Torsion 2 1 3 21 -66.82688 0.00002
70 Torsion 2 1 4 5 66.42298 -0.00004
71 Torsion 2 1 4 8 -113.14340 -0.00004
72 Torsion 2 1 14 13 112.49354 0.00002
73 Torsion 2 1 14 15 -65.70956 0.00002
74 Torsion 3 1 2 18 65.65453 0.00002
75 Torsion 3 1 2 19 -54.51309 0.00002
76 Torsion 3 1 2 20 -174.73483 0.00002
77 Torsion 3 1 4 5 -55.69244 -0.00004
78 Torsion 3 1 4 8 124.74117 -0.00004
79 Torsion 3 1 14 13 -126.23305 0.00001
80 Torsion 3 1 14 15 55.56385 0.00001
81 Torsion 4 1 2 18 -56.30360 0.00001
82 Torsion 4 1 2 19 -176.47121 0.00001
83 Torsion 4 1 2 20 63.30705 0.00001
84 Torsion 4 1 3 21 54.52067 0.00003
85 Torsion 4 1 14 13 -7.49669 -0.00001
86 Torsion 4 1 14 15 174.30021 -0.00001
87 Torsion 4 8 9 10 179.09359 -0.00001
88 Torsion 4 8 9 13 -3.30171 0.00000
89 Torsion 5 4 1 14 -172.24551 0.00001
90 Torsion 5 4 8 9 176.98635 -0.00001
91 Torsion 5 4 8 22 -1.82930 0.00000
92 Torsion 6 5 4 8 7.47680 -0.00002
93 Torsion 7 5 4 8 -172.00835 -0.00003
94 Torsion 8 4 1 14 8.18810 0.00001
95 Torsion 8 9 10 11 -0.27372 0.00002
96 Torsion 8 9 10 12 179.96985 0.00000
97 Torsion 8 9 13 14 3.96740 -0.00001
98 Torsion 8 9 13 23 -175.70820 -0.00000
99 Torsion 9 13 14 15 -179.60735 0.00002
100 Torsion 10 9 8 22 -2.09617 -0.00001
101 Torsion 10 9 13 14 -178.42481 0.00000
102 Torsion 10 9 13 23 1.89959 0.00001
103 Torsion 11 10 9 13 -177.86443 0.00001
104 Torsion 12 10 9 13 2.37913 -0.00001
105 Torsion 13 9 8 22 175.50853 -0.00000
106 Torsion 13 14 15 16 -167.85262 0.00001
107 Torsion 13 14 15 17 11.54383 0.00001
108 Torsion 14 1 2 18 -175.20543 -0.00001
109 Torsion 14 1 2 19 64.62695 -0.00000
110 Torsion 14 1 2 20 -55.59478 -0.00001
111 Torsion 14 1 3 21 171.37764 -0.00001
112 Torsion 15 14 13 23 0.06923 0.00001
Restricting overall step due to uphill motion. alpha= 0.90
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* 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 Fri Mar 11 00:22:29 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Fri Mar 11 00:22:40 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205609E+03 -0.32373E-06 0.18739E-04
20 -0.1848205615E+03 -0.84621E-07 0.22254E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 11 00:36:47 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205615E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450942454E+02 ( -0.96760E+00/electron)
hartree energy : 0.8357682280E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598336842E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069493422E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740207409E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300315428E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771294823E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667947835E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671536456E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672478427E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138986844E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177799598E+01
orbital energies:
-0.1076809E+00 ( -2.930eV)
-0.1760414E+00 ( -4.790eV)
-0.1825625E+00 ( -4.968eV)
-0.1865421E+00 ( -5.076eV)
-0.1925530E+00 ( -5.240eV)
-0.1936323E+00 ( -5.269eV)
-0.2043355E+00 ( -5.560eV)
-0.2062574E+00 ( -5.613eV)
-0.2084748E+00 ( -5.673eV)
-0.2104109E+00 ( -5.726eV)
-0.2155316E+00 ( -5.865eV)
-0.2214656E+00 ( -6.026eV)
-0.2585973E+00 ( -7.037eV)
-0.2662929E+00 ( -7.246eV)
-0.2867686E+00 ( -7.803eV)
-0.3078969E+00 ( -8.378eV)
-0.3159965E+00 ( -8.599eV)
-0.3375663E+00 ( -9.186eV)
-0.3686022E+00 ( -10.030eV)
-0.3892188E+00 ( -10.591eV)
-0.4068954E+00 ( -11.072eV)
-0.4096763E+00 ( -11.148eV)
-0.4255766E+00 ( -11.581eV)
-0.4266983E+00 ( -11.611eV)
-0.4311348E+00 ( -11.732eV)
-0.4339513E+00 ( -11.809eV)
-0.4375002E+00 ( -11.905eV)
-0.4421392E+00 ( -12.031eV)
-0.4493810E+00 ( -12.228eV)
-0.4708959E+00 ( -12.814eV)
-0.4916769E+00 ( -13.379eV)
-0.5028323E+00 ( -13.683eV)
-0.5667520E+00 ( -15.422eV)
-0.6173024E+00 ( -16.798eV)
-0.6366989E+00 ( -17.326eV)
-0.6644307E+00 ( -18.080eV)
-0.7408067E+00 ( -20.159eV)
-0.7510366E+00 ( -20.437eV)
-0.8132331E+00 ( -22.129eV)
-0.9532014E+00 ( -25.938eV)
-0.9601361E+00 ( -26.127eV)
-0.9675630E+00 ( -26.329eV)
-0.9731190E+00 ( -26.480eV)
-0.1143072E+01 ( -31.105eV)
-0.1150998E+01 ( -31.321eV)
-0.1151576E+01 ( -31.336eV)
Total PSPW energy : -0.1848205615E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, -0.0255, -0.0006 )
spin down ( -0.0000, -0.0255, -0.0006 )
total ( -0.0000, -0.0255, -0.0006 )
ionic ( -0.0031, -0.0334, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2815, -0.6957, -0.5850 ) au
|mu| = 0.9516 au, 2.4185 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.113742E+02
main loop : 0.846700E+03
epilogue : 0.221272E+01
total : 0.860287E+03
cputime/step: 0.256576E+02 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.860289E+03 0.260694E+02 100.0 %
i/o time : 0.326993E+01 0.990889E-01 0.4 %
FFTs : 0.802924E+03 0.243310E+02 93.3 %
dot products : 0.220877E+00 0.669324E-02 0.0 %
geodesic : 0.232407E+00 0.704263E-02 0.0 %
ffm_dgemm : 0.399339E-01 0.121012E-02 0.0 %
fmf_dgemm : 0.169935E+00 0.514956E-02 0.0 %
mmm_dgemm : 0.334934E-02 0.101495E-03 0.0 %
m_diagonalize : 0.419070E-02 0.126991E-03 0.0 %
exchange correlation : 0.351739E+00 0.106588E-01 0.0 %
local pseudopotentials : 0.606562E-02 0.183807E-03 0.0 %
non-local pseudopotentials : 0.266825E+00 0.808561E-02 0.0 %
structure factors : 0.995045E-02 0.301529E-03 0.0 %
phase factors : 0.731790E-04 0.221755E-05 0.0 %
masking and packing : 0.365126E+00 0.110644E-01 0.0 %
queue fft : 0.285877E+01 0.866294E-01 0.3 %
queue fft (serial) : 0.137914E+01 0.417923E-01 0.2 %
queue fft (message passing): 0.141677E+01 0.429325E-01 0.2 %
HFX potential : 0.841512E+03 0.255004E+02 97.8 %
non-local psp FFM : 0.132531E+00 0.401609E-02 0.0 %
non-local psp FMF : 0.119244E+00 0.361346E-02 0.0 %
non-local psp FFM A : 0.787396E-02 0.238605E-03 0.0 %
non-local psp FFM B : 0.998235E-01 0.302495E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 33
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 00:36:49 2022 <<<
Line search:
step= 0.90 grad=-4.3D-07 hess= 3.0D-07 energy= -184.820562 mode=downhill
new step= 0.72 predicted energy= -184.820562
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 18
--------
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 0.00375551 -1.26414525 -0.09084993
2 C 6.0000 -0.02277252 -2.01364227 -1.42430851
3 O 8.0000 0.04711240 -2.17368940 0.99448152
4 C 6.0000 -1.22204484 -0.37356430 0.01186093
5 N 7.0000 -2.48573421 -0.99390609 0.09943690
6 O 8.0000 -3.50612602 -0.32671444 0.03908460
7 O 8.0000 -2.52404581 -2.22164322 0.24746155
8 C 6.0000 -1.20353351 0.97681498 0.01823741
9 C 6.0000 -0.00798160 1.66697602 -0.00147180
10 N 7.0000 -0.00136330 3.07276866 -0.01369986
11 O 8.0000 -1.07378692 3.66667499 -0.01181215
12 O 8.0000 1.07792997 3.65355157 -0.03054444
13 C 6.0000 1.19340671 0.96222447 0.04175229
14 C 6.0000 1.22146893 -0.37875682 0.02300726
15 N 7.0000 2.51913883 -0.98715858 0.08059941
16 O 8.0000 2.61851445 -2.17648618 -0.15703081
17 O 8.0000 3.48234085 -0.28727073 0.35546416
18 H 1.0000 -0.93699992 -2.56805912 -1.51349481
19 H 1.0000 0.80654547 -2.68779959 -1.47323611
20 H 1.0000 0.03745486 -1.31467485 -2.23940494
21 H 1.0000 -0.78710974 -2.61282934 0.96860527
22 H 1.0000 -2.12207165 1.51078014 0.05771820
23 H 1.0000 2.11013770 1.49723338 0.09584862
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7362176641
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1541062292 -0.0049130214 0.0502527117
****************************************************
* *
* 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 Fri Mar 11 00:36:49 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Fri Mar 11 00:37:01 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205617E+03 -0.12583E-07 0.79485E-06
20 -0.1848205617E+03 -0.98396E-08 0.79539E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 11 00:48:34 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205617E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450929218E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357688999E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598337961E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069493882E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740212722E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300315920E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771296055E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667951953E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671537800E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672479890E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138987764E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177798443E+01
orbital energies:
-0.1076822E+00 ( -2.930eV)
-0.1760310E+00 ( -4.790eV)
-0.1825709E+00 ( -4.968eV)
-0.1865390E+00 ( -5.076eV)
-0.1925497E+00 ( -5.240eV)
-0.1936263E+00 ( -5.269eV)
-0.2043368E+00 ( -5.560eV)
-0.2062642E+00 ( -5.613eV)
-0.2084785E+00 ( -5.673eV)
-0.2104098E+00 ( -5.726eV)
-0.2155205E+00 ( -5.865eV)
-0.2214608E+00 ( -6.026eV)
-0.2585963E+00 ( -7.037eV)
-0.2662889E+00 ( -7.246eV)
-0.2867667E+00 ( -7.803eV)
-0.3078886E+00 ( -8.378eV)
-0.3159962E+00 ( -8.599eV)
-0.3375624E+00 ( -9.186eV)
-0.3685985E+00 ( -10.030eV)
-0.3892165E+00 ( -10.591eV)
-0.4068992E+00 ( -11.072eV)
-0.4096741E+00 ( -11.148eV)
-0.4255737E+00 ( -11.581eV)
-0.4266942E+00 ( -11.611eV)
-0.4311382E+00 ( -11.732eV)
-0.4339586E+00 ( -11.809eV)
-0.4375013E+00 ( -11.905eV)
-0.4421306E+00 ( -12.031eV)
-0.4493793E+00 ( -12.228eV)
-0.4708979E+00 ( -12.814eV)
-0.4916774E+00 ( -13.379eV)
-0.5028250E+00 ( -13.683eV)
-0.5667499E+00 ( -15.422eV)
-0.6173066E+00 ( -16.798eV)
-0.6367001E+00 ( -17.326eV)
-0.6644212E+00 ( -18.080eV)
-0.7408083E+00 ( -20.159eV)
-0.7510324E+00 ( -20.437eV)
-0.8132335E+00 ( -22.129eV)
-0.9531921E+00 ( -25.938eV)
-0.9601461E+00 ( -26.127eV)
-0.9675658E+00 ( -26.329eV)
-0.9731085E+00 ( -26.480eV)
-0.1143083E+01 ( -31.105eV)
-0.1151001E+01 ( -31.321eV)
-0.1151564E+01 ( -31.336eV)
Total PSPW energy : -0.1848205617E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, -0.0254, -0.0006 )
spin down ( -0.0000, -0.0254, -0.0006 )
total ( -0.0000, -0.0254, -0.0006 )
ionic ( -0.0031, -0.0334, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2808, -0.6949, -0.5852 ) au
|mu| = 0.9509 au, 2.4167 Debye
Translation force removed: ( 0.00002 0.00002 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000005 0.000036 -0.000050 )
2 C ( -0.000031 0.000018 0.000042 )
3 O ( 0.000048 -0.000073 -0.000008 )
4 C ( -0.000002 -0.000058 -0.000009 )
5 N ( -0.000028 0.000014 -0.000040 )
6 O ( 0.000006 0.000020 0.000058 )
7 O ( 0.000027 0.000063 0.000024 )
8 C ( 0.000055 0.000119 0.000076 )
9 C ( -0.000033 -0.000026 -0.000082 )
10 N ( 0.000002 -0.000008 0.000053 )
11 O ( 0.000014 0.000049 0.000025 )
12 O ( -0.000031 0.000018 -0.000013 )
13 C ( 0.000006 -0.000051 0.000044 )
14 C ( 0.000019 0.000003 -0.000063 )
15 N ( -0.000024 0.000005 -0.000058 )
16 O ( -0.000013 -0.000073 -0.000013 )
17 O ( 0.000001 -0.000055 -0.000015 )
18 H ( -0.000009 0.000020 0.000034 )
19 H ( -0.000032 0.000013 -0.000018 )
20 H ( -0.000035 0.000019 0.000007 )
21 H ( -0.000034 0.000032 0.000049 )
22 H ( -0.000003 0.000012 0.000031 )
23 H ( 0.000001 -0.000012 -0.000011 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.318299E-03
|F|/nion = 0.138391E-04
max|Fatom|= 0.151811E-03 ( 0.008eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.119665E+02
main loop : 0.693096E+03
epilogue : 0.221157E+01
total : 0.707274E+03
cputime/step: 0.256702E+02 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.707275E+03 0.261954E+02 100.0 %
i/o time : 0.383697E+01 0.142110E+00 0.5 %
FFTs : 0.657452E+03 0.243501E+02 93.0 %
dot products : 0.208207E+00 0.771139E-02 0.0 %
geodesic : 0.181578E+00 0.672509E-02 0.0 %
ffm_dgemm : 0.311892E-01 0.115515E-02 0.0 %
fmf_dgemm : 0.133393E+00 0.494050E-02 0.0 %
mmm_dgemm : 0.268262E-02 0.993562E-04 0.0 %
m_diagonalize : 0.334405E-02 0.123854E-03 0.0 %
exchange correlation : 0.287455E+00 0.106465E-01 0.0 %
local pseudopotentials : 0.251899E-01 0.932961E-03 0.0 %
non-local pseudopotentials : 0.253297E+00 0.938139E-02 0.0 %
structure factors : 0.896165E-02 0.331913E-03 0.0 %
phase factors : 0.704190E-04 0.260811E-05 0.0 %
masking and packing : 0.299164E+00 0.110802E-01 0.0 %
queue fft : 0.233688E+01 0.865510E-01 0.3 %
queue fft (serial) : 0.113034E+01 0.418643E-01 0.2 %
queue fft (message passing): 0.115493E+01 0.427751E-01 0.2 %
HFX potential : 0.688764E+03 0.255098E+02 97.4 %
non-local psp FFM : 0.109214E+00 0.404496E-02 0.0 %
non-local psp FMF : 0.981957E-01 0.363688E-02 0.0 %
non-local psp FFM A : 0.658431E-02 0.243863E-03 0.0 %
non-local psp FFM B : 0.821637E-01 0.304310E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 27
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 00:48:36 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -184.82056173 -3.6D-07 0.00009 0.00003 0.00033 0.00091 50065.6
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 1.52989 0.00009
2 Stretch 1 3 1.41672 -0.00006
3 Stretch 1 4 1.51864 0.00000
4 Stretch 1 14 1.50987 0.00006
5 Stretch 2 18 1.07291 0.00003
6 Stretch 2 19 1.06988 0.00001
7 Stretch 2 20 1.07544 -0.00000
8 Stretch 3 21 0.94310 -0.00001
9 Stretch 4 5 1.41046 0.00004
10 Stretch 4 8 1.35052 -0.00004
11 Stretch 5 6 1.22065 0.00001
12 Stretch 5 7 1.23722 0.00005
13 Stretch 8 9 1.38060 0.00009
14 Stretch 8 22 1.06320 -0.00001
15 Stretch 9 10 1.40586 -0.00005
16 Stretch 9 13 1.39351 -0.00009
17 Stretch 10 11 1.22590 -0.00003
18 Stretch 10 12 1.22575 0.00003
19 Stretch 13 14 1.34141 -0.00004
20 Stretch 13 23 1.06281 0.00001
21 Stretch 14 15 1.43437 -0.00002
22 Stretch 15 16 1.21690 -0.00006
23 Stretch 15 17 1.22195 0.00002
24 Bend 1 2 18 109.90001 0.00001
25 Bend 1 2 19 109.57969 -0.00000
26 Bend 1 2 20 109.95183 0.00001
27 Bend 1 3 21 104.52783 -0.00001
28 Bend 1 4 5 117.99878 0.00002
29 Bend 1 4 8 125.14354 -0.00003
30 Bend 1 14 13 124.77793 0.00001
31 Bend 1 14 15 118.94311 0.00007
32 Bend 2 1 3 110.71594 -0.00000
33 Bend 2 1 4 109.40531 0.00001
34 Bend 2 1 14 111.53015 0.00000
35 Bend 3 1 4 110.44960 -0.00001
36 Bend 3 1 14 107.09890 0.00001
37 Bend 4 1 14 107.57774 -0.00001
38 Bend 4 5 6 120.36363 -0.00002
39 Bend 4 5 7 118.13918 0.00003
40 Bend 4 8 9 120.77374 0.00000
41 Bend 4 8 22 119.37386 0.00000
42 Bend 5 4 8 116.85637 0.00001
43 Bend 6 5 7 121.49518 -0.00002
44 Bend 8 9 10 120.27003 0.00005
45 Bend 8 9 13 119.55863 0.00002
46 Bend 9 8 22 119.84196 -0.00001
47 Bend 9 10 11 118.70577 -0.00001
48 Bend 9 10 12 118.55873 -0.00002
49 Bend 9 13 14 121.54579 0.00001
50 Bend 9 13 23 119.38201 -0.00000
51 Bend 10 9 13 120.12737 -0.00007
52 Bend 11 10 12 122.73499 0.00003
53 Bend 13 14 15 116.25651 -0.00008
54 Bend 14 13 23 119.07146 -0.00001
55 Bend 14 15 16 118.72388 0.00001
56 Bend 14 15 17 118.63431 -0.00002
57 Bend 16 15 17 122.63885 0.00001
58 Bend 18 2 19 109.33503 -0.00000
59 Bend 18 2 20 108.69715 -0.00001
60 Bend 19 2 20 109.35796 -0.00000
61 Torsion 1 4 5 6 -172.11141 0.00001
62 Torsion 1 4 5 7 8.39588 -0.00000
63 Torsion 1 4 8 9 -3.44020 -0.00001
64 Torsion 1 4 8 22 177.73650 -0.00000
65 Torsion 1 14 13 9 2.13196 0.00001
66 Torsion 1 14 13 23 -178.18311 0.00001
67 Torsion 1 14 15 16 10.50410 0.00001
68 Torsion 1 14 15 17 -170.10533 -0.00002
69 Torsion 2 1 3 21 -66.84047 0.00002
70 Torsion 2 1 4 5 66.44140 0.00001
71 Torsion 2 1 4 8 -113.12902 0.00001
72 Torsion 2 1 14 13 112.48719 -0.00000
73 Torsion 2 1 14 15 -65.72115 0.00001
74 Torsion 3 1 2 18 65.66630 -0.00000
75 Torsion 3 1 2 19 -54.49815 -0.00000
76 Torsion 3 1 2 20 -174.72310 -0.00000
77 Torsion 3 1 4 5 -55.67336 0.00001
78 Torsion 3 1 4 8 124.75623 0.00001
79 Torsion 3 1 14 13 -126.23315 0.00000
80 Torsion 3 1 14 15 55.55850 0.00001
81 Torsion 4 1 2 18 -56.28861 0.00000
82 Torsion 4 1 2 19 -176.45305 0.00000
83 Torsion 4 1 2 20 63.32200 0.00000
84 Torsion 4 1 3 21 54.50017 0.00002
85 Torsion 4 1 14 13 -7.48925 -0.00001
86 Torsion 4 1 14 15 174.30240 0.00000
87 Torsion 4 8 9 10 179.09831 -0.00000
88 Torsion 4 8 9 13 -3.31010 0.00001
89 Torsion 5 4 1 14 -172.24348 0.00001
90 Torsion 5 4 8 9 176.98496 -0.00001
91 Torsion 5 4 8 22 -1.83833 -0.00000
92 Torsion 6 5 4 8 7.49485 0.00001
93 Torsion 7 5 4 8 -171.99787 -0.00000
94 Torsion 8 4 1 14 8.18610 0.00001
95 Torsion 8 9 10 11 -0.28273 0.00000
96 Torsion 8 9 10 12 179.96899 -0.00000
97 Torsion 8 9 13 14 3.98147 -0.00000
98 Torsion 8 9 13 23 -175.70250 -0.00000
99 Torsion 9 13 14 15 -179.61628 -0.00000
100 Torsion 10 9 8 22 -2.08387 -0.00001
101 Torsion 10 9 13 14 -178.42345 0.00000
102 Torsion 10 9 13 23 1.89258 0.00000
103 Torsion 11 10 9 13 -177.86056 -0.00000
104 Torsion 12 10 9 13 2.39116 -0.00001
105 Torsion 13 9 8 22 175.50772 -0.00000
106 Torsion 13 14 15 16 -167.85503 0.00002
107 Torsion 13 14 15 17 11.53553 -0.00001
108 Torsion 14 1 2 18 -175.18183 0.00001
109 Torsion 14 1 2 19 64.65373 0.00001
110 Torsion 14 1 2 20 -55.57122 0.00001
111 Torsion 14 1 3 21 171.36730 0.00001
112 Torsion 15 14 13 23 0.06865 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -184.82056173 -3.6D-07 0.00009 0.00003 0.00033 0.00091 50065.6
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 1.52989 0.00009
2 Stretch 1 3 1.41672 -0.00006
3 Stretch 1 4 1.51864 0.00000
4 Stretch 1 14 1.50987 0.00006
5 Stretch 2 18 1.07291 0.00003
6 Stretch 2 19 1.06988 0.00001
7 Stretch 2 20 1.07544 -0.00000
8 Stretch 3 21 0.94310 -0.00001
9 Stretch 4 5 1.41046 0.00004
10 Stretch 4 8 1.35052 -0.00004
11 Stretch 5 6 1.22065 0.00001
12 Stretch 5 7 1.23722 0.00005
13 Stretch 8 9 1.38060 0.00009
14 Stretch 8 22 1.06320 -0.00001
15 Stretch 9 10 1.40586 -0.00005
16 Stretch 9 13 1.39351 -0.00009
17 Stretch 10 11 1.22590 -0.00003
18 Stretch 10 12 1.22575 0.00003
19 Stretch 13 14 1.34141 -0.00004
20 Stretch 13 23 1.06281 0.00001
21 Stretch 14 15 1.43437 -0.00002
22 Stretch 15 16 1.21690 -0.00006
23 Stretch 15 17 1.22195 0.00002
24 Bend 1 2 18 109.90001 0.00001
25 Bend 1 2 19 109.57969 -0.00000
26 Bend 1 2 20 109.95183 0.00001
27 Bend 1 3 21 104.52783 -0.00001
28 Bend 1 4 5 117.99878 0.00002
29 Bend 1 4 8 125.14354 -0.00003
30 Bend 1 14 13 124.77793 0.00001
31 Bend 1 14 15 118.94311 0.00007
32 Bend 2 1 3 110.71594 -0.00000
33 Bend 2 1 4 109.40531 0.00001
34 Bend 2 1 14 111.53015 0.00000
35 Bend 3 1 4 110.44960 -0.00001
36 Bend 3 1 14 107.09890 0.00001
37 Bend 4 1 14 107.57774 -0.00001
38 Bend 4 5 6 120.36363 -0.00002
39 Bend 4 5 7 118.13918 0.00003
40 Bend 4 8 9 120.77374 0.00000
41 Bend 4 8 22 119.37386 0.00000
42 Bend 5 4 8 116.85637 0.00001
43 Bend 6 5 7 121.49518 -0.00002
44 Bend 8 9 10 120.27003 0.00005
45 Bend 8 9 13 119.55863 0.00002
46 Bend 9 8 22 119.84196 -0.00001
47 Bend 9 10 11 118.70577 -0.00001
48 Bend 9 10 12 118.55873 -0.00002
49 Bend 9 13 14 121.54579 0.00001
50 Bend 9 13 23 119.38201 -0.00000
51 Bend 10 9 13 120.12737 -0.00007
52 Bend 11 10 12 122.73499 0.00003
53 Bend 13 14 15 116.25651 -0.00008
54 Bend 14 13 23 119.07146 -0.00001
55 Bend 14 15 16 118.72388 0.00001
56 Bend 14 15 17 118.63431 -0.00002
57 Bend 16 15 17 122.63885 0.00001
58 Bend 18 2 19 109.33503 -0.00000
59 Bend 18 2 20 108.69715 -0.00001
60 Bend 19 2 20 109.35796 -0.00000
61 Torsion 1 4 5 6 -172.11141 0.00001
62 Torsion 1 4 5 7 8.39588 -0.00000
63 Torsion 1 4 8 9 -3.44020 -0.00001
64 Torsion 1 4 8 22 177.73650 -0.00000
65 Torsion 1 14 13 9 2.13196 0.00001
66 Torsion 1 14 13 23 -178.18311 0.00001
67 Torsion 1 14 15 16 10.50410 0.00001
68 Torsion 1 14 15 17 -170.10533 -0.00002
69 Torsion 2 1 3 21 -66.84047 0.00002
70 Torsion 2 1 4 5 66.44140 0.00001
71 Torsion 2 1 4 8 -113.12902 0.00001
72 Torsion 2 1 14 13 112.48719 -0.00000
73 Torsion 2 1 14 15 -65.72115 0.00001
74 Torsion 3 1 2 18 65.66630 -0.00000
75 Torsion 3 1 2 19 -54.49815 -0.00000
76 Torsion 3 1 2 20 -174.72310 -0.00000
77 Torsion 3 1 4 5 -55.67336 0.00001
78 Torsion 3 1 4 8 124.75623 0.00001
79 Torsion 3 1 14 13 -126.23315 0.00000
80 Torsion 3 1 14 15 55.55850 0.00001
81 Torsion 4 1 2 18 -56.28861 0.00000
82 Torsion 4 1 2 19 -176.45305 0.00000
83 Torsion 4 1 2 20 63.32200 0.00000
84 Torsion 4 1 3 21 54.50017 0.00002
85 Torsion 4 1 14 13 -7.48925 -0.00001
86 Torsion 4 1 14 15 174.30240 0.00000
87 Torsion 4 8 9 10 179.09831 -0.00000
88 Torsion 4 8 9 13 -3.31010 0.00001
89 Torsion 5 4 1 14 -172.24348 0.00001
90 Torsion 5 4 8 9 176.98496 -0.00001
91 Torsion 5 4 8 22 -1.83833 -0.00000
92 Torsion 6 5 4 8 7.49485 0.00001
93 Torsion 7 5 4 8 -171.99787 -0.00000
94 Torsion 8 4 1 14 8.18610 0.00001
95 Torsion 8 9 10 11 -0.28273 0.00000
96 Torsion 8 9 10 12 179.96899 -0.00000
97 Torsion 8 9 13 14 3.98147 -0.00000
98 Torsion 8 9 13 23 -175.70250 -0.00000
99 Torsion 9 13 14 15 -179.61628 -0.00000
100 Torsion 10 9 8 22 -2.08387 -0.00001
101 Torsion 10 9 13 14 -178.42345 0.00000
102 Torsion 10 9 13 23 1.89258 0.00000
103 Torsion 11 10 9 13 -177.86056 -0.00000
104 Torsion 12 10 9 13 2.39116 -0.00001
105 Torsion 13 9 8 22 175.50772 -0.00000
106 Torsion 13 14 15 16 -167.85503 0.00002
107 Torsion 13 14 15 17 11.53553 -0.00001
108 Torsion 14 1 2 18 -175.18183 0.00001
109 Torsion 14 1 2 19 64.65373 0.00001
110 Torsion 14 1 2 20 -55.57122 0.00001
111 Torsion 14 1 3 21 171.36730 0.00001
112 Torsion 15 14 13 23 0.06865 -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 0.00375551 -1.26414525 -0.09084993
2 C 6.0000 -0.02277252 -2.01364227 -1.42430851
3 O 8.0000 0.04711240 -2.17368940 0.99448152
4 C 6.0000 -1.22204484 -0.37356430 0.01186093
5 N 7.0000 -2.48573421 -0.99390609 0.09943690
6 O 8.0000 -3.50612602 -0.32671444 0.03908460
7 O 8.0000 -2.52404581 -2.22164322 0.24746155
8 C 6.0000 -1.20353351 0.97681498 0.01823741
9 C 6.0000 -0.00798160 1.66697602 -0.00147180
10 N 7.0000 -0.00136330 3.07276866 -0.01369986
11 O 8.0000 -1.07378692 3.66667499 -0.01181215
12 O 8.0000 1.07792997 3.65355157 -0.03054444
13 C 6.0000 1.19340671 0.96222447 0.04175229
14 C 6.0000 1.22146893 -0.37875682 0.02300726
15 N 7.0000 2.51913883 -0.98715858 0.08059941
16 O 8.0000 2.61851445 -2.17648618 -0.15703081
17 O 8.0000 3.48234085 -0.28727073 0.35546416
18 H 1.0000 -0.93699992 -2.56805912 -1.51349481
19 H 1.0000 0.80654547 -2.68779959 -1.47323611
20 H 1.0000 0.03745486 -1.31467485 -2.23940494
21 H 1.0000 -0.78710974 -2.61282934 0.96860527
22 H 1.0000 -2.12207165 1.51078014 0.05771820
23 H 1.0000 2.11013770 1.49723338 0.09584862
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1285.7362176641
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1541062292 -0.0049130214 0.0502527117
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 1.52989 0.00009
2 Stretch 1 3 1.41672 -0.00097
3 Stretch 1 4 1.51864 0.00035
4 Stretch 1 14 1.50987 -0.00038
5 Stretch 2 18 1.07291 -0.00003
6 Stretch 2 19 1.06988 0.00018
7 Stretch 2 20 1.07544 0.00015
8 Stretch 3 21 0.94310 0.00054
9 Stretch 4 5 1.41046 0.00007
10 Stretch 4 8 1.35052 0.00080
11 Stretch 5 6 1.22065 -0.00061
12 Stretch 5 7 1.23722 -0.00024
13 Stretch 8 9 1.38060 0.00002
14 Stretch 8 22 1.06320 0.00007
15 Stretch 9 10 1.40586 -0.00023
16 Stretch 9 13 1.39351 -0.00048
17 Stretch 10 11 1.22590 -0.00059
18 Stretch 10 12 1.22575 -0.00034
19 Stretch 13 14 1.34141 -0.00005
20 Stretch 13 23 1.06281 0.00005
21 Stretch 14 15 1.43437 -0.00010
22 Stretch 15 16 1.21690 -0.00020
23 Stretch 15 17 1.22195 -0.00009
24 Bend 1 2 18 109.90001 -0.13162
25 Bend 1 2 19 109.57969 0.18665
26 Bend 1 2 20 109.95183 -0.04433
27 Bend 1 3 21 104.52783 -0.02773
28 Bend 1 4 5 117.99878 -0.08447
29 Bend 1 4 8 125.14354 0.05655
30 Bend 1 14 13 124.77793 0.01512
31 Bend 1 14 15 118.94311 0.04736
32 Bend 2 1 3 110.71594 0.04293
33 Bend 2 1 4 109.40531 -0.12616
34 Bend 2 1 14 111.53015 -0.12344
35 Bend 3 1 4 110.44960 0.11829
36 Bend 3 1 14 107.09890 0.11534
37 Bend 4 1 14 107.57774 -0.02126
38 Bend 4 5 6 120.36363 -0.01704
39 Bend 4 5 7 118.13918 0.03576
40 Bend 4 8 9 120.77374 -0.05266
41 Bend 4 8 22 119.37386 -0.11672
42 Bend 5 4 8 116.85637 0.03305
43 Bend 6 5 7 121.49518 -0.01727
44 Bend 8 9 10 120.27003 0.14056
45 Bend 8 9 13 119.55863 -0.01790
46 Bend 9 8 22 119.84196 0.17032
47 Bend 9 10 11 118.70577 -0.03291
48 Bend 9 10 12 118.55873 -0.06791
49 Bend 9 13 14 121.54579 0.06655
50 Bend 9 13 23 119.38201 -0.04025
51 Bend 10 9 13 120.12737 -0.12437
52 Bend 11 10 12 122.73499 0.10100
53 Bend 13 14 15 116.25651 -0.04368
54 Bend 14 13 23 119.07146 -0.02550
55 Bend 14 15 16 118.72388 -0.04647
56 Bend 14 15 17 118.63431 0.09827
57 Bend 16 15 17 122.63885 -0.05199
58 Bend 18 2 19 109.33503 -0.06331
59 Bend 18 2 20 108.69715 -0.03974
60 Bend 19 2 20 109.35796 0.09147
61 Torsion 1 4 5 6 -172.11141 0.12590
62 Torsion 1 4 5 7 8.39588 -0.03233
63 Torsion 1 4 8 9 -3.44020 0.24525
64 Torsion 1 4 8 22 177.73650 0.19167
65 Torsion 1 14 13 9 2.13196 -0.56980
66 Torsion 1 14 13 23 -178.18311 -0.43008
67 Torsion 1 14 15 16 10.50410 0.16796
68 Torsion 1 14 15 17 -170.10533 0.14779
69 Torsion 2 1 3 21 -66.84047 0.18110
70 Torsion 2 1 4 5 66.44140 0.38281
71 Torsion 2 1 4 8 -113.12902 -0.14247
72 Torsion 2 1 14 13 112.48719 0.30008
73 Torsion 2 1 14 15 -65.72115 -0.33569
74 Torsion 3 1 2 18 65.66630 -3.95810
75 Torsion 3 1 2 19 -54.49815 -3.91529
76 Torsion 3 1 2 20 -174.72310 -4.11720
77 Torsion 3 1 4 5 -55.67336 0.33556
78 Torsion 3 1 4 8 124.75623 -0.18972
79 Torsion 3 1 14 13 -126.23315 0.35386
80 Torsion 3 1 14 15 55.55850 -0.28191
81 Torsion 4 1 2 18 -56.28861 -4.05026
82 Torsion 4 1 2 19 -176.45305 -4.00744
83 Torsion 4 1 2 20 63.32200 -4.20936
84 Torsion 4 1 3 21 54.50017 0.12994
85 Torsion 4 1 14 13 -7.48925 0.54237
86 Torsion 4 1 14 15 174.30240 -0.09340
87 Torsion 4 8 9 10 179.09831 -0.14143
88 Torsion 4 8 9 13 -3.31010 -0.19186
89 Torsion 5 4 1 14 -172.24348 0.14608
90 Torsion 5 4 8 9 176.98496 -0.27360
91 Torsion 5 4 8 22 -1.83833 -0.32718
92 Torsion 6 5 4 8 7.49485 0.60771
93 Torsion 7 5 4 8 -171.99787 0.44947
94 Torsion 8 4 1 14 8.18610 -0.37920
95 Torsion 8 9 10 11 -0.28273 0.04798
96 Torsion 8 9 10 12 179.96899 0.00637
97 Torsion 8 9 13 14 3.98147 0.35493
98 Torsion 8 9 13 23 -175.70250 0.21472
99 Torsion 9 13 14 15 -179.61628 0.05253
100 Torsion 10 9 8 22 -2.08387 -0.09111
101 Torsion 10 9 13 14 -178.42345 0.31092
102 Torsion 10 9 13 23 1.89258 0.17072
103 Torsion 11 10 9 13 -177.86056 0.09612
104 Torsion 12 10 9 13 2.39116 0.05451
105 Torsion 13 9 8 22 175.50772 -0.14154
106 Torsion 13 14 15 16 -167.85503 -0.41550
107 Torsion 13 14 15 17 11.53553 -0.43567
108 Torsion 14 1 2 18 -175.18183 -3.86510
109 Torsion 14 1 2 19 64.65373 -3.82228
110 Torsion 14 1 2 20 -55.57122 -4.02420
111 Torsion 14 1 3 21 171.36730 0.23337
112 Torsion 15 14 13 23 0.06865 0.19224
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.89107 | 1.52989
3 O | 1 C | 2.67721 | 1.41672
4 C | 1 C | 2.86982 | 1.51864
5 N | 4 C | 2.66539 | 1.41046
6 O | 5 N | 2.30669 | 1.22065
7 O | 5 N | 2.33801 | 1.23722
8 C | 4 C | 2.55212 | 1.35052
9 C | 8 C | 2.60895 | 1.38060
10 N | 9 C | 2.65669 | 1.40586
11 O | 10 N | 2.31661 | 1.22590
12 O | 10 N | 2.31633 | 1.22575
13 C | 9 C | 2.63336 | 1.39351
14 C | 1 C | 2.85324 | 1.50987
14 C | 13 C | 2.53489 | 1.34141
15 N | 14 C | 2.71057 | 1.43437
16 O | 15 N | 2.29961 | 1.21690
17 O | 15 N | 2.30914 | 1.22195
18 H | 2 C | 2.02751 | 1.07291
19 H | 2 C | 2.02179 | 1.06988
20 H | 2 C | 2.03228 | 1.07544
21 H | 3 O | 1.78220 | 0.94310
22 H | 8 C | 2.00915 | 1.06320
23 H | 13 C | 2.00841 | 1.06281
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 3 O | 110.72
2 C | 1 C | 4 C | 109.41
2 C | 1 C | 14 C | 111.53
3 O | 1 C | 4 C | 110.45
3 O | 1 C | 14 C | 107.10
4 C | 1 C | 14 C | 107.58
1 C | 2 C | 18 H | 109.90
1 C | 2 C | 19 H | 109.58
1 C | 2 C | 20 H | 109.95
18 H | 2 C | 19 H | 109.34
18 H | 2 C | 20 H | 108.70
19 H | 2 C | 20 H | 109.36
1 C | 3 O | 21 H | 104.53
1 C | 4 C | 5 N | 118.00
1 C | 4 C | 8 C | 125.14
5 N | 4 C | 8 C | 116.86
4 C | 5 N | 6 O | 120.36
4 C | 5 N | 7 O | 118.14
6 O | 5 N | 7 O | 121.50
4 C | 8 C | 9 C | 120.77
4 C | 8 C | 22 H | 119.37
9 C | 8 C | 22 H | 119.84
8 C | 9 C | 10 N | 120.27
8 C | 9 C | 13 C | 119.56
10 N | 9 C | 13 C | 120.13
9 C | 10 N | 11 O | 118.71
9 C | 10 N | 12 O | 118.56
11 O | 10 N | 12 O | 122.73
9 C | 13 C | 14 C | 121.55
9 C | 13 C | 23 H | 119.38
14 C | 13 C | 23 H | 119.07
1 C | 14 C | 13 C | 124.78
1 C | 14 C | 15 N | 118.94
13 C | 14 C | 15 N | 116.26
14 C | 15 N | 16 O | 118.72
14 C | 15 N | 17 O | 118.63
16 O | 15 N | 17 O | 122.64
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
Task times cpu: 49945.4s wall: 50061.6s
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 Fri Mar 11 00:48:37 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
number of processors used: 72
processor grid : 72 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42 43 44 45 46
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 7 O : 7 N : 3 H : 6
number of electrons: spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
number of orbitals : spin up= 46 ( 46 per task) down= 46 ( 46 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.992 8.179 2.694 >
a2=< 7.675 25.993 0.834 >
a3=< 1.706 -1.188 21.329 >
reciprocal: b1=< -0.205 0.060 0.020 >
b2=< 0.066 0.222 0.007 >
b3=< 0.023 -0.016 0.292 >
lattice: a= 29.287 b= 27.115 c= 21.430
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 17018.0
density cutoff=100.000 fft=140x126x 98( 406299 waves 5643 per task)
wavefnc cutoff= 50.000 fft=140x126x 98( 143616 waves 1994 per task)
technical parameters:
time step= 5.80 fictitious 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 Fri Mar 11 00:48:49 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1848205617E+03 -0.40360E-08 0.86256E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 11 00:50:57 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 46.00000 down= 46.00000 (real space)
total energy : -0.1848205617E+03 ( -0.80357E+01/ion)
total orbital energy: -0.4450929576E+02 ( -0.96759E+00/electron)
hartree energy : 0.8357688962E+03 ( 0.18169E+02/electron)
exc-corr energy : -0.3598337951E+02 ( -0.78225E+00/electron)
HF exchange energy : -0.1069493878E+02 ( -0.23250E+00/electron)
ion-ion energy : 0.6740212722E+03 ( 0.29305E+02/ion)
kinetic (planewave) : 0.1300315914E+03 ( 0.28268E+01/electron)
V_local (planewave) : -0.1771296051E+04 ( -0.38506E+02/electron)
V_nl (planewave) : -0.6667951980E+01 ( -0.14496E+00/electron)
V_Coul (planewave) : 0.1671537792E+04 ( 0.36338E+02/electron)
V_xc. (planewave) : -0.4672479877E+02 ( -0.10158E+01/electron)
K.S. HFX energy : -0.2138987757E+02 ( -0.46500E+00/electron)
Virial Coefficient : -0.1177798472E+01
orbital energies:
-0.1076822E+00 ( -2.930eV)
-0.1760312E+00 ( -4.790eV)
-0.1825708E+00 ( -4.968eV)
-0.1865391E+00 ( -5.076eV)
-0.1925498E+00 ( -5.240eV)
-0.1936263E+00 ( -5.269eV)
-0.2043369E+00 ( -5.560eV)
-0.2062641E+00 ( -5.613eV)
-0.2084785E+00 ( -5.673eV)
-0.2104099E+00 ( -5.726eV)
-0.2155205E+00 ( -5.865eV)
-0.2214608E+00 ( -6.026eV)
-0.2585963E+00 ( -7.037eV)
-0.2662890E+00 ( -7.246eV)
-0.2867667E+00 ( -7.803eV)
-0.3078887E+00 ( -8.378eV)
-0.3159962E+00 ( -8.599eV)
-0.3375625E+00 ( -9.186eV)
-0.3685986E+00 ( -10.030eV)
-0.3892165E+00 ( -10.591eV)
-0.4068991E+00 ( -11.072eV)
-0.4096742E+00 ( -11.148eV)
-0.4255738E+00 ( -11.581eV)
-0.4266942E+00 ( -11.611eV)
-0.4311382E+00 ( -11.732eV)
-0.4339585E+00 ( -11.809eV)
-0.4375013E+00 ( -11.905eV)
-0.4421307E+00 ( -12.031eV)
-0.4493794E+00 ( -12.228eV)
-0.4708979E+00 ( -12.814eV)
-0.4916774E+00 ( -13.379eV)
-0.5028250E+00 ( -13.683eV)
-0.5667500E+00 ( -15.422eV)
-0.6173066E+00 ( -16.798eV)
-0.6367001E+00 ( -17.326eV)
-0.6644213E+00 ( -18.080eV)
-0.7408083E+00 ( -20.159eV)
-0.7510324E+00 ( -20.437eV)
-0.8132335E+00 ( -22.129eV)
-0.9531923E+00 ( -25.938eV)
-0.9601459E+00 ( -26.127eV)
-0.9675659E+00 ( -26.329eV)
-0.9731086E+00 ( -26.480eV)
-0.1143083E+01 ( -31.105eV)
-0.1151001E+01 ( -31.321eV)
-0.1151564E+01 ( -31.336eV)
Total PSPW energy : -0.1848205617E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, -0.0254, -0.0006 )
spin down ( -0.0000, -0.0254, -0.0006 )
total ( -0.0000, -0.0254, -0.0006 )
ionic ( -0.0031, -0.0334, -0.0070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2808, -0.6949, -0.5852 ) au
|mu| = 0.9509 au, 2.4167 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
Writing Crystallographic Information File:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/tnt-1-oh-.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
== Timing ==
cputime in seconds
prologue : 0.124797E+02
main loop : 0.128258E+03
epilogue : 0.217529E+01
total : 0.142913E+03
cputime/step: 0.256517E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.142915E+03 0.285830E+02 100.0 %
i/o time : 0.426826E+01 0.853652E+00 3.0 %
FFTs : 0.121512E+03 0.243024E+02 85.0 %
dot products : 0.291798E-01 0.583596E-02 0.0 %
geodesic : 0.153241E-01 0.306481E-02 0.0 %
ffm_dgemm : 0.274620E-02 0.549240E-03 0.0 %
fmf_dgemm : 0.126020E-01 0.252040E-02 0.0 %
mmm_dgemm : 0.296113E-03 0.592226E-04 0.0 %
m_diagonalize : 0.592824E-03 0.118565E-03 0.0 %
exchange correlation : 0.530148E-01 0.106030E-01 0.0 %
local pseudopotentials : 0.608990E-02 0.121798E-02 0.0 %
non-local pseudopotentials : 0.406951E-01 0.813903E-02 0.0 %
structure factors : 0.177154E-02 0.354308E-03 0.0 %
phase factors : 0.688250E-04 0.137650E-04 0.0 %
masking and packing : 0.687378E-01 0.137476E-01 0.0 %
queue fft : 0.437186E+00 0.874371E-01 0.3 %
queue fft (serial) : 0.210123E+00 0.420245E-01 0.1 %
queue fft (message passing): 0.217213E+00 0.434426E-01 0.2 %
HFX potential : 0.127414E+03 0.254829E+02 89.2 %
non-local psp FFM : 0.200900E-01 0.401800E-02 0.0 %
non-local psp FMF : 0.182708E-01 0.365415E-02 0.0 %
non-local psp FFM A : 0.115163E-02 0.230326E-03 0.0 %
non-local psp FFM B : 0.153237E-01 0.306474E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 00:50:59 2022 <<<
Saving state for pspw with suffix hess
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H6C7N3O7-mylabel/pspw4-pbe0-H6C7N3O7-mylabel.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 50209.7 date: Fri Mar 11 00:51:01 2022
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205365E+03
== Timing ==
cputime in seconds
prologue : 0.112165E+02
main loop : 0.123155E+04
epilogue : 0.222663E+01
total : 0.124499E+04
cputime/step: 0.256572E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 01:11:46 2022 <<<
atom: 1 xyz: 1(-) wall time: 51455.6 date: Fri Mar 11 01:11:46 2022
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205363E+03
== Timing ==
cputime in seconds
prologue : 0.120694E+02
main loop : 0.123158E+04
epilogue : 0.215942E+01
total : 0.124581E+04
cputime/step: 0.256580E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 01:32:33 2022 <<<
atom: 1 xyz: 2(+) wall time: 52702.7 date: Fri Mar 11 01:32:34 2022
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205379E+03
== Timing ==
cputime in seconds
prologue : 0.118546E+02
main loop : 0.123090E+04
epilogue : 0.226146E+01
total : 0.124502E+04
cputime/step: 0.256438E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 01:53:20 2022 <<<
atom: 1 xyz: 2(-) wall time: 53948.9 date: Fri Mar 11 01:53:20 2022
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205366E+03
== Timing ==
cputime in seconds
prologue : 0.121210E+02
main loop : 0.122908E+04
epilogue : 0.215899E+01
total : 0.124336E+04
cputime/step: 0.256057E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 02:14:05 2022 <<<
atom: 1 xyz: 3(+) wall time: 55193.7 date: Fri Mar 11 02:14:05 2022
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205396E+03
== Timing ==
cputime in seconds
prologue : 0.120563E+02
main loop : 0.123170E+04
epilogue : 0.219853E+01
total : 0.124595E+04
cputime/step: 0.256604E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 02:34:52 2022 <<<
atom: 1 xyz: 3(-) wall time: 56441.1 date: Fri Mar 11 02:34:52 2022
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205410E+03
== Timing ==
cputime in seconds
prologue : 0.119925E+02
main loop : 0.123149E+04
epilogue : 0.212435E+01
total : 0.124561E+04
cputime/step: 0.256560E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 02:55:39 2022 <<<
atom: 2 xyz: 1(+) wall time: 57688.0 date: Fri Mar 11 02:55:39 2022
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205320E+03
== Timing ==
cputime in seconds
prologue : 0.118406E+02
main loop : 0.107654E+04
epilogue : 0.216088E+01
total : 0.109054E+04
cputime/step: 0.256320E+02 ( 42 evalulations, 19 linesearches)
== HFX Counters ==
HFX Evalulations = 42
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 03:13:50 2022 <<<
atom: 2 xyz: 1(-) wall time: 58779.6 date: Fri Mar 11 03:13:50 2022
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205319E+03
== Timing ==
cputime in seconds
prologue : 0.119975E+02
main loop : 0.102599E+04
epilogue : 0.218808E+01
total : 0.104017E+04
cputime/step: 0.256496E+02 ( 40 evalulations, 18 linesearches)
== HFX Counters ==
HFX Evalulations = 40
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 03:31:12 2022 <<<
atom: 2 xyz: 2(+) wall time: 59820.9 date: Fri Mar 11 03:31:12 2022
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205342E+03
== Timing ==
cputime in seconds
prologue : 0.115170E+02
main loop : 0.123108E+04
epilogue : 0.215883E+01
total : 0.124475E+04
cputime/step: 0.256474E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 03:51:58 2022 <<<
atom: 2 xyz: 2(-) wall time: 61066.8 date: Fri Mar 11 03:51:58 2022
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205336E+03
== Timing ==
cputime in seconds
prologue : 0.126832E+02
main loop : 0.123008E+04
epilogue : 0.209707E+01
total : 0.124486E+04
cputime/step: 0.256267E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 04:12:44 2022 <<<
atom: 2 xyz: 3(+) wall time: 62312.8 date: Fri Mar 11 04:12:44 2022
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205382E+03
== Timing ==
cputime in seconds
prologue : 0.118926E+02
main loop : 0.123054E+04
epilogue : 0.219690E+01
total : 0.124463E+04
cputime/step: 0.256362E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 04:33:30 2022 <<<
atom: 2 xyz: 3(-) wall time: 63558.7 date: Fri Mar 11 04:33:30 2022
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205376E+03
== Timing ==
cputime in seconds
prologue : 0.116543E+02
main loop : 0.123184E+04
epilogue : 0.220529E+01
total : 0.124570E+04
cputime/step: 0.256634E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 04:54:17 2022 <<<
atom: 3 xyz: 1(+) wall time: 64805.8 date: Fri Mar 11 04:54:17 2022
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205394E+03
== Timing ==
cputime in seconds
prologue : 0.119676E+02
main loop : 0.130603E+04
epilogue : 0.218312E+01
total : 0.132018E+04
cputime/step: 0.256085E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 05:16:18 2022 <<<
atom: 3 xyz: 1(-) wall time: 66127.1 date: Fri Mar 11 05:16:18 2022
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205378E+03
== Timing ==
cputime in seconds
prologue : 0.115220E+02
main loop : 0.130712E+04
epilogue : 0.220233E+01
total : 0.132085E+04
cputime/step: 0.256298E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 05:38:20 2022 <<<
atom: 3 xyz: 2(+) wall time: 67449.1 date: Fri Mar 11 05:38:20 2022
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205479E+03
== Timing ==
cputime in seconds
prologue : 0.114969E+02
main loop : 0.130595E+04
epilogue : 0.212827E+01
total : 0.131957E+04
cputime/step: 0.256068E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 06:00:21 2022 <<<
atom: 3 xyz: 2(-) wall time: 68769.9 date: Fri Mar 11 06:00:21 2022
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205490E+03
== Timing ==
cputime in seconds
prologue : 0.117155E+02
main loop : 0.130788E+04
epilogue : 0.217003E+01
total : 0.132176E+04
cputime/step: 0.256447E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 06:22:23 2022 <<<
atom: 3 xyz: 3(+) wall time: 70092.6 date: Fri Mar 11 06:22:23 2022
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205496E+03
== Timing ==
cputime in seconds
prologue : 0.114357E+02
main loop : 0.130788E+04
epilogue : 0.212964E+01
total : 0.132144E+04
cputime/step: 0.256446E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 06:44:26 2022 <<<
atom: 3 xyz: 3(-) wall time: 71415.5 date: Fri Mar 11 06:44:26 2022
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205496E+03
== Timing ==
cputime in seconds
prologue : 0.115477E+02
main loop : 0.130670E+04
epilogue : 0.218318E+01
total : 0.132043E+04
cputime/step: 0.256215E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 07:06:28 2022 <<<
atom: 4 xyz: 1(+) wall time: 72737.0 date: Fri Mar 11 07:06:28 2022
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205359E+03
== Timing ==
cputime in seconds
prologue : 0.118233E+02
main loop : 0.130689E+04
epilogue : 0.219117E+01
total : 0.132091E+04
cputime/step: 0.256253E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 07:28:30 2022 <<<
atom: 4 xyz: 1(-) wall time: 74059.2 date: Fri Mar 11 07:28:30 2022
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205353E+03
== Timing ==
cputime in seconds
prologue : 0.115292E+02
main loop : 0.128138E+04
epilogue : 0.209606E+01
total : 0.129501E+04
cputime/step: 0.256277E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 07:50:07 2022 <<<
atom: 4 xyz: 2(+) wall time: 75355.9 date: Fri Mar 11 07:50:07 2022
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205229E+03
== Timing ==
cputime in seconds
prologue : 0.114363E+02
main loop : 0.138519E+04
epilogue : 0.212158E+01
total : 0.139875E+04
cputime/step: 0.256517E+02 ( 54 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 08:13:27 2022 <<<
atom: 4 xyz: 2(-) wall time: 76755.8 date: Fri Mar 11 08:13:27 2022
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21 22 23
!! Terminating execution since time remaining = 1601s
!! is less than the required time = 1712s
Total PSPW energy : -0.1848205236E+03
== Timing ==
cputime in seconds
prologue : 0.114777E+02
main loop : 0.112638E+04
epilogue : 0.207552E+01
total : 0.113993E+04
cputime/step: 0.255995E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 08:32:28 2022 <<<
atom: 4 xyz: 3(+) wall time: 3.7 date: Fri Mar 11 12:58:21 2022
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205530E+03
== Timing ==
cputime in seconds
prologue : 0.120885E+02
main loop : 0.128114E+04
epilogue : 0.212386E+01
total : 0.129535E+04
cputime/step: 0.256227E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 13:19:58 2022 <<<
atom: 4 xyz: 3(-) wall time: 1301.0 date: Fri Mar 11 13:19:58 2022
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205542E+03
== Timing ==
cputime in seconds
prologue : 0.117368E+02
main loop : 0.133499E+04
epilogue : 0.216830E+01
total : 0.134889E+04
cputime/step: 0.256728E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 13:42:29 2022 <<<
atom: 5 xyz: 1(+) wall time: 2651.4 date: Fri Mar 11 13:42:29 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205258E+03
== Timing ==
cputime in seconds
prologue : 0.164558E+02
main loop : 0.169376E+04
epilogue : 0.224798E+01
total : 0.171247E+04
cputime/step: 0.256631E+02 ( 66 evalulations, 29 linesearches)
== HFX Counters ==
HFX Evalulations = 66
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 14:11:02 2022 <<<
atom: 5 xyz: 1(-) wall time: 4365.1 date: Fri Mar 11 14:11:02 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205254E+03
== Timing ==
cputime in seconds
prologue : 0.115636E+02
main loop : 0.161631E+04
epilogue : 0.220534E+01
total : 0.163008E+04
cputime/step: 0.256557E+02 ( 63 evalulations, 28 linesearches)
== HFX Counters ==
HFX Evalulations = 63
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 14:38:14 2022 <<<
atom: 5 xyz: 2(+) wall time: 5996.4 date: Fri Mar 11 14:38:14 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205218E+03
== Timing ==
cputime in seconds
prologue : 0.115355E+02
main loop : 0.141300E+04
epilogue : 0.215106E+01
total : 0.142669E+04
cputime/step: 0.256909E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 15:02:02 2022 <<<
atom: 5 xyz: 2(-) wall time: 7424.6 date: Fri Mar 11 15:02:02 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205208E+03
== Timing ==
cputime in seconds
prologue : 0.114449E+02
main loop : 0.140589E+04
epilogue : 0.209095E+01
total : 0.141942E+04
cputime/step: 0.255616E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 15:25:43 2022 <<<
atom: 5 xyz: 3(+) wall time: 8845.3 date: Fri Mar 11 15:25:43 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205475E+03
== Timing ==
cputime in seconds
prologue : 0.116189E+02
main loop : 0.125428E+04
epilogue : 0.221367E+01
total : 0.126811E+04
cputime/step: 0.255976E+02 ( 49 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 15:46:52 2022 <<<
atom: 5 xyz: 3(-) wall time: 10114.7 date: Fri Mar 11 15:46:52 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205487E+03
== Timing ==
cputime in seconds
prologue : 0.123331E+02
main loop : 0.129375E+04
epilogue : 0.210701E+01
total : 0.130819E+04
cputime/step: 0.253676E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 16:08:41 2022 <<<
atom: 6 xyz: 1(+) wall time: 11424.3 date: Fri Mar 11 16:08:42 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205378E+03
== Timing ==
cputime in seconds
prologue : 0.114802E+02
main loop : 0.135473E+04
epilogue : 0.216490E+01
total : 0.136838E+04
cputime/step: 0.255610E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 16:31:31 2022 <<<
atom: 6 xyz: 1(-) wall time: 12794.0 date: Fri Mar 11 16:31:31 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205377E+03
== Timing ==
cputime in seconds
prologue : 0.116776E+02
main loop : 0.136184E+04
epilogue : 0.214709E+01
total : 0.137566E+04
cputime/step: 0.256951E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 16:54:28 2022 <<<
atom: 6 xyz: 2(+) wall time: 14171.0 date: Fri Mar 11 16:54:28 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205466E+03
== Timing ==
cputime in seconds
prologue : 0.114134E+02
main loop : 0.135758E+04
epilogue : 0.230529E+01
total : 0.137130E+04
cputime/step: 0.256147E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 17:17:21 2022 <<<
atom: 6 xyz: 2(-) wall time: 15543.7 date: Fri Mar 11 17:17:21 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205456E+03
== Timing ==
cputime in seconds
prologue : 0.115842E+02
main loop : 0.131153E+04
epilogue : 0.221022E+01
total : 0.132532E+04
cputime/step: 0.257163E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 17:39:28 2022 <<<
atom: 6 xyz: 3(+) wall time: 16870.4 date: Fri Mar 11 17:39:28 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205609E+03
== Timing ==
cputime in seconds
prologue : 0.113306E+02
main loop : 0.145936E+04
epilogue : 0.215088E+01
total : 0.147284E+04
cputime/step: 0.256028E+02 ( 57 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 18:04:02 2022 <<<
atom: 6 xyz: 3(-) wall time: 18344.6 date: Fri Mar 11 18:04:02 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205587E+03
== Timing ==
cputime in seconds
prologue : 0.114576E+02
main loop : 0.141520E+04
epilogue : 0.228986E+01
total : 0.142895E+04
cputime/step: 0.257309E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 18:27:52 2022 <<<
atom: 7 xyz: 1(+) wall time: 19775.2 date: Fri Mar 11 18:27:52 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205541E+03
== Timing ==
cputime in seconds
prologue : 0.115315E+02
main loop : 0.130963E+04
epilogue : 0.217666E+01
total : 0.132334E+04
cputime/step: 0.256791E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 18:49:57 2022 <<<
atom: 7 xyz: 1(-) wall time: 21100.2 date: Fri Mar 11 18:49:57 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205530E+03
== Timing ==
cputime in seconds
prologue : 0.112484E+02
main loop : 0.130830E+04
epilogue : 0.214831E+01
total : 0.132169E+04
cputime/step: 0.256529E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 19:12:00 2022 <<<
atom: 7 xyz: 2(+) wall time: 22423.0 date: Fri Mar 11 19:12:00 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205333E+03
== Timing ==
cputime in seconds
prologue : 0.114182E+02
main loop : 0.141242E+04
epilogue : 0.236121E+01
total : 0.142620E+04
cputime/step: 0.256803E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 19:35:48 2022 <<<
atom: 7 xyz: 2(-) wall time: 23850.6 date: Fri Mar 11 19:35:48 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205324E+03
== Timing ==
cputime in seconds
prologue : 0.118761E+02
main loop : 0.141430E+04
epilogue : 0.212676E+01
total : 0.142830E+04
cputime/step: 0.257145E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 19:59:37 2022 <<<
atom: 7 xyz: 3(+) wall time: 25280.2 date: Fri Mar 11 19:59:37 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205597E+03
== Timing ==
cputime in seconds
prologue : 0.109679E+02
main loop : 0.140478E+04
epilogue : 0.216145E+01
total : 0.141791E+04
cputime/step: 0.255414E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 20:23:16 2022 <<<
atom: 7 xyz: 3(-) wall time: 26699.1 date: Fri Mar 11 20:23:16 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205583E+03
== Timing ==
cputime in seconds
prologue : 0.112599E+02
main loop : 0.141247E+04
epilogue : 0.219869E+01
total : 0.142593E+04
cputime/step: 0.256813E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 20:47:04 2022 <<<
atom: 8 xyz: 1(+) wall time: 28126.6 date: Fri Mar 11 20:47:04 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205257E+03
== Timing ==
cputime in seconds
prologue : 0.110337E+02
main loop : 0.124284E+04
epilogue : 0.203179E+01
total : 0.125591E+04
cputime/step: 0.253642E+02 ( 49 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 21:08:01 2022 <<<
atom: 8 xyz: 1(-) wall time: 29383.4 date: Fri Mar 11 21:08:01 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205239E+03
== Timing ==
cputime in seconds
prologue : 0.112524E+02
main loop : 0.125850E+04
epilogue : 0.212579E+01
total : 0.127187E+04
cputime/step: 0.256836E+02 ( 49 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 21:29:14 2022 <<<
atom: 8 xyz: 2(+) wall time: 30656.5 date: Fri Mar 11 21:29:14 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205251E+03
== Timing ==
cputime in seconds
prologue : 0.116083E+02
main loop : 0.132785E+04
epilogue : 0.214845E+01
total : 0.134161E+04
cputime/step: 0.255356E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 21:51:37 2022 <<<
atom: 8 xyz: 2(-) wall time: 31999.5 date: Fri Mar 11 21:51:37 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205216E+03
== Timing ==
cputime in seconds
prologue : 0.115699E+02
main loop : 0.133668E+04
epilogue : 0.219545E+01
total : 0.135044E+04
cputime/step: 0.257053E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 22:14:08 2022 <<<
atom: 8 xyz: 3(+) wall time: 33351.2 date: Fri Mar 11 22:14:08 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205545E+03
== Timing ==
cputime in seconds
prologue : 0.116078E+02
main loop : 0.112905E+04
epilogue : 0.217536E+01
total : 0.114283E+04
cputime/step: 0.256602E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 22:33:13 2022 <<<
atom: 8 xyz: 3(-) wall time: 34495.4 date: Fri Mar 11 22:33:13 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205533E+03
== Timing ==
cputime in seconds
prologue : 0.115663E+02
main loop : 0.112952E+04
epilogue : 0.210753E+01
total : 0.114319E+04
cputime/step: 0.256708E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 22:52:17 2022 <<<
atom: 9 xyz: 1(+) wall time: 35639.8 date: Fri Mar 11 22:52:17 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205242E+03
== Timing ==
cputime in seconds
prologue : 0.115210E+02
main loop : 0.154149E+04
epilogue : 0.217352E+01
total : 0.155518E+04
cputime/step: 0.256915E+02 ( 60 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 60
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 23:18:13 2022 <<<
atom: 9 xyz: 1(-) wall time: 37196.1 date: Fri Mar 11 23:18:13 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205244E+03
== Timing ==
cputime in seconds
prologue : 0.118178E+02
main loop : 0.154269E+04
epilogue : 0.215948E+01
total : 0.155667E+04
cputime/step: 0.257115E+02 ( 60 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 60
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 11 23:44:11 2022 <<<
atom: 9 xyz: 2(+) wall time: 38754.2 date: Fri Mar 11 23:44:11 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205305E+03
== Timing ==
cputime in seconds
prologue : 0.117733E+02
main loop : 0.138487E+04
epilogue : 0.220465E+01
total : 0.139885E+04
cputime/step: 0.256457E+02 ( 54 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 00:07:32 2022 <<<
atom: 9 xyz: 2(-) wall time: 40154.6 date: Sat Mar 12 00:07:32 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205306E+03
== Timing ==
cputime in seconds
prologue : 0.116773E+02
main loop : 0.138038E+04
epilogue : 0.214249E+01
total : 0.139420E+04
cputime/step: 0.255626E+02 ( 54 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 00:30:47 2022 <<<
atom: 9 xyz: 3(+) wall time: 41550.2 date: Sat Mar 12 00:30:47 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205545E+03
== Timing ==
cputime in seconds
prologue : 0.116770E+02
main loop : 0.133664E+04
epilogue : 0.226171E+01
total : 0.135058E+04
cputime/step: 0.257046E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 00:53:19 2022 <<<
atom: 9 xyz: 3(-) wall time: 42902.2 date: Sat Mar 12 00:53:19 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205564E+03
== Timing ==
cputime in seconds
prologue : 0.121198E+02
main loop : 0.133149E+04
epilogue : 0.204233E+01
total : 0.134566E+04
cputime/step: 0.256057E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 01:15:46 2022 <<<
atom: 10 xyz: 1(+) wall time: 44249.2 date: Sat Mar 12 01:15:46 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205183E+03
== Timing ==
cputime in seconds
prologue : 0.116014E+02
main loop : 0.135498E+04
epilogue : 0.206281E+01
total : 0.136864E+04
cputime/step: 0.255657E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 01:38:36 2022 <<<
atom: 10 xyz: 1(-) wall time: 45619.1 date: Sat Mar 12 01:38:36 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205174E+03
== Timing ==
cputime in seconds
prologue : 0.114229E+02
main loop : 0.135595E+04
epilogue : 0.204395E+01
total : 0.136941E+04
cputime/step: 0.255839E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 02:01:27 2022 <<<
atom: 10 xyz: 2(+) wall time: 46989.7 date: Sat Mar 12 02:01:27 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205274E+03
== Timing ==
cputime in seconds
prologue : 0.114009E+02
main loop : 0.166824E+04
epilogue : 0.206046E+01
total : 0.168170E+04
cputime/step: 0.256652E+02 ( 65 evalulations, 29 linesearches)
== HFX Counters ==
HFX Evalulations = 65
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 02:29:30 2022 <<<
atom: 10 xyz: 2(-) wall time: 48672.4 date: Sat Mar 12 02:29:30 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205271E+03
== Timing ==
cputime in seconds
prologue : 0.113319E+02
main loop : 0.169642E+04
epilogue : 0.213407E+01
total : 0.170989E+04
cputime/step: 0.257034E+02 ( 66 evalulations, 29 linesearches)
== HFX Counters ==
HFX Evalulations = 66
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 02:58:01 2022 <<<
atom: 10 xyz: 3(+) wall time: 50383.6 date: Sat Mar 12 02:58:01 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205485E+03
== Timing ==
cputime in seconds
prologue : 0.114142E+02
main loop : 0.125945E+04
epilogue : 0.203911E+01
total : 0.127291E+04
cputime/step: 0.257031E+02 ( 49 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 03:19:15 2022 <<<
atom: 10 xyz: 3(-) wall time: 51657.6 date: Sat Mar 12 03:19:15 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205478E+03
== Timing ==
cputime in seconds
prologue : 0.113227E+02
main loop : 0.125153E+04
epilogue : 0.217812E+01
total : 0.126503E+04
cputime/step: 0.255415E+02 ( 49 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 03:40:21 2022 <<<
atom: 11 xyz: 1(+) wall time: 52923.7 date: Sat Mar 12 03:40:21 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205364E+03
== Timing ==
cputime in seconds
prologue : 0.114467E+02
main loop : 0.141285E+04
epilogue : 0.221519E+01
total : 0.142651E+04
cputime/step: 0.256882E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 04:04:09 2022 <<<
atom: 11 xyz: 1(-) wall time: 54351.5 date: Sat Mar 12 04:04:09 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205360E+03
== Timing ==
cputime in seconds
prologue : 0.120896E+02
main loop : 0.141294E+04
epilogue : 0.223576E+01
total : 0.142726E+04
cputime/step: 0.256898E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 04:27:57 2022 <<<
atom: 11 xyz: 2(+) wall time: 55780.1 date: Sat Mar 12 04:27:57 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205503E+03
== Timing ==
cputime in seconds
prologue : 0.114645E+02
main loop : 0.130604E+04
epilogue : 0.215849E+01
total : 0.131966E+04
cputime/step: 0.256086E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 04:49:58 2022 <<<
atom: 11 xyz: 2(-) wall time: 57101.3 date: Sat Mar 12 04:49:58 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205486E+03
== Timing ==
cputime in seconds
prologue : 0.115205E+02
main loop : 0.130614E+04
epilogue : 0.221030E+01
total : 0.131987E+04
cputime/step: 0.256106E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 05:12:00 2022 <<<
atom: 11 xyz: 3(+) wall time: 58422.5 date: Sat Mar 12 05:12:00 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205598E+03
== Timing ==
cputime in seconds
prologue : 0.114124E+02
main loop : 0.140827E+04
epilogue : 0.221896E+01
total : 0.142190E+04
cputime/step: 0.256049E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 05:35:43 2022 <<<
atom: 11 xyz: 3(-) wall time: 59846.0 date: Sat Mar 12 05:35:43 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205592E+03
== Timing ==
cputime in seconds
prologue : 0.114815E+02
main loop : 0.140295E+04
epilogue : 0.228231E+01
total : 0.141672E+04
cputime/step: 0.255082E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 05:59:21 2022 <<<
atom: 12 xyz: 1(+) wall time: 61264.4 date: Sat Mar 12 05:59:22 2022
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205365E+03
== Timing ==
cputime in seconds
prologue : 0.114114E+02
main loop : 0.140822E+04
epilogue : 0.221707E+01
total : 0.142185E+04
cputime/step: 0.256041E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 06:23:05 2022 <<<
atom: 12 xyz: 1(-) wall time: 62687.7 date: Sat Mar 12 06:23:05 2022
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205357E+03
== Timing ==
cputime in seconds
prologue : 0.114363E+02
main loop : 0.141429E+04
epilogue : 0.228561E+01
total : 0.142801E+04
cputime/step: 0.257143E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 06:46:54 2022 <<<
atom: 12 xyz: 2(+) wall time: 64117.2 date: Sat Mar 12 06:46:54 2022
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205494E+03
== Timing ==
cputime in seconds
prologue : 0.114571E+02
main loop : 0.130931E+04
epilogue : 0.219074E+01
total : 0.132296E+04
cputime/step: 0.256727E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 07:08:59 2022 <<<
atom: 12 xyz: 2(-) wall time: 65441.6 date: Sat Mar 12 07:08:59 2022
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205492E+03
== Timing ==
cputime in seconds
prologue : 0.115577E+02
main loop : 0.130838E+04
epilogue : 0.218869E+01
total : 0.132212E+04
cputime/step: 0.256544E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 07:31:03 2022 <<<
atom: 12 xyz: 3(+) wall time: 66765.4 date: Sat Mar 12 07:31:03 2022
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205594E+03
== Timing ==
cputime in seconds
prologue : 0.114301E+02
main loop : 0.141368E+04
epilogue : 0.209131E+01
total : 0.142720E+04
cputime/step: 0.257033E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 07:54:51 2022 <<<
atom: 12 xyz: 3(-) wall time: 68194.2 date: Sat Mar 12 07:54:51 2022
Fixed ion positions: 13 14 15 16 17 18 19 20 21 22
Fixed ion positions: 23
Total PSPW energy : -0.1848205600E+03
== Timing ==
cputime in seconds
prologue : 0.113708E+02
main loop : 0.140719E+04
epilogue : 0.217863E+01
total : 0.142074E+04
cputime/step: 0.255853E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 08:18:33 2022 <<<
atom: 13 xyz: 1(+) wall time: 69616.3 date: Sat Mar 12 08:18:33 2022
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205261E+03
== Timing ==
cputime in seconds
prologue : 0.113699E+02
main loop : 0.123332E+04
epilogue : 0.216913E+01
total : 0.124686E+04
cputime/step: 0.256941E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 08:39:22 2022 <<<
atom: 13 xyz: 1(-) wall time: 70864.8 date: Sat Mar 12 08:39:22 2022
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205254E+03
== Timing ==
cputime in seconds
prologue : 0.114253E+02
main loop : 0.123257E+04
epilogue : 0.213235E+01
total : 0.124613E+04
cputime/step: 0.256786E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 09:00:10 2022 <<<
atom: 13 xyz: 2(+) wall time: 72112.4 date: Sat Mar 12 09:00:10 2022
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205223E+03
== Timing ==
cputime in seconds
prologue : 0.112631E+02
main loop : 0.133586E+04
epilogue : 0.212107E+01
total : 0.134924E+04
cputime/step: 0.256895E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 09:22:40 2022 <<<
atom: 13 xyz: 2(-) wall time: 73462.8 date: Sat Mar 12 09:22:40 2022
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205224E+03
== Timing ==
cputime in seconds
prologue : 0.111653E+02
main loop : 0.133599E+04
epilogue : 0.214104E+01
total : 0.134930E+04
cputime/step: 0.256922E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 09:45:10 2022 <<<
atom: 13 xyz: 3(+) wall time: 74813.2 date: Sat Mar 12 09:45:10 2022
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205543E+03
== Timing ==
cputime in seconds
prologue : 0.113151E+02
main loop : 0.112863E+04
epilogue : 0.218476E+01
total : 0.114213E+04
cputime/step: 0.256507E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 10:04:14 2022 <<<
atom: 13 xyz: 3(-) wall time: 75956.5 date: Sat Mar 12 10:04:14 2022
Fixed ion positions: 14 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205534E+03
== Timing ==
cputime in seconds
prologue : 0.113306E+02
main loop : 0.112921E+04
epilogue : 0.214158E+01
total : 0.114268E+04
cputime/step: 0.256638E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 10:23:18 2022 <<<
atom: 14 xyz: 1(+) wall time: 3.9 date: Sat Mar 12 10:26:30 2022
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205367E+03
== Timing ==
cputime in seconds
prologue : 0.111848E+02
main loop : 0.126238E+04
epilogue : 0.212279E+01
total : 0.127569E+04
cputime/step: 0.252476E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 10:47:47 2022 <<<
atom: 14 xyz: 1(-) wall time: 1281.1 date: Sat Mar 12 10:47:47 2022
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205358E+03
== Timing ==
cputime in seconds
prologue : 0.113979E+02
main loop : 0.126254E+04
epilogue : 0.216598E+01
total : 0.127610E+04
cputime/step: 0.252508E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 11:09:04 2022 <<<
atom: 14 xyz: 2(+) wall time: 2558.6 date: Sat Mar 12 11:09:04 2022
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205229E+03
== Timing ==
cputime in seconds
prologue : 0.112265E+02
main loop : 0.136520E+04
epilogue : 0.216549E+01
total : 0.137859E+04
cputime/step: 0.252814E+02 ( 54 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 11:32:04 2022 <<<
atom: 14 xyz: 2(-) wall time: 3938.5 date: Sat Mar 12 11:32:04 2022
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205222E+03
== Timing ==
cputime in seconds
prologue : 0.112358E+02
main loop : 0.131275E+04
epilogue : 0.219878E+01
total : 0.132619E+04
cputime/step: 0.252453E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 11:54:12 2022 <<<
atom: 14 xyz: 3(+) wall time: 5266.0 date: Sat Mar 12 11:54:12 2022
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205525E+03
== Timing ==
cputime in seconds
prologue : 0.112819E+02
main loop : 0.126329E+04
epilogue : 0.217705E+01
total : 0.127674E+04
cputime/step: 0.252657E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 12:15:30 2022 <<<
atom: 14 xyz: 3(-) wall time: 6544.0 date: Sat Mar 12 12:15:30 2022
Fixed ion positions: 15 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205543E+03
== Timing ==
cputime in seconds
prologue : 0.114530E+02
main loop : 0.126614E+04
epilogue : 0.210866E+01
total : 0.127970E+04
cputime/step: 0.253228E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 12:36:51 2022 <<<
atom: 15 xyz: 1(+) wall time: 7825.1 date: Sat Mar 12 12:36:51 2022
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205283E+03
== Timing ==
cputime in seconds
prologue : 0.112682E+02
main loop : 0.159423E+04
epilogue : 0.219814E+01
total : 0.160770E+04
cputime/step: 0.253052E+02 ( 63 evalulations, 28 linesearches)
== HFX Counters ==
HFX Evalulations = 63
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 13:03:40 2022 <<<
atom: 15 xyz: 1(-) wall time: 9434.0 date: Sat Mar 12 13:03:40 2022
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205281E+03
== Timing ==
cputime in seconds
prologue : 0.113461E+02
main loop : 0.154356E+04
epilogue : 0.213554E+01
total : 0.155704E+04
cputime/step: 0.253043E+02 ( 61 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 61
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 13:29:38 2022 <<<
atom: 15 xyz: 2(+) wall time: 10992.4 date: Sat Mar 12 13:29:38 2022
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205203E+03
== Timing ==
cputime in seconds
prologue : 0.111641E+02
main loop : 0.133962E+04
epilogue : 0.216161E+01
total : 0.135295E+04
cputime/step: 0.252758E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 13:52:12 2022 <<<
atom: 15 xyz: 2(-) wall time: 12346.5 date: Sat Mar 12 13:52:12 2022
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205188E+03
== Timing ==
cputime in seconds
prologue : 0.112948E+02
main loop : 0.134129E+04
epilogue : 0.219884E+01
total : 0.135478E+04
cputime/step: 0.253073E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 14:14:48 2022 <<<
atom: 15 xyz: 3(+) wall time: 13702.5 date: Sat Mar 12 14:14:48 2022
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205463E+03
== Timing ==
cputime in seconds
prologue : 0.111844E+02
main loop : 0.128909E+04
epilogue : 0.218704E+01
total : 0.130246E+04
cputime/step: 0.252763E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 14:36:32 2022 <<<
atom: 15 xyz: 3(-) wall time: 15006.2 date: Sat Mar 12 14:36:32 2022
Fixed ion positions: 16 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205478E+03
== Timing ==
cputime in seconds
prologue : 0.113626E+02
main loop : 0.133661E+04
epilogue : 0.217936E+01
total : 0.135016E+04
cputime/step: 0.252191E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 14:59:03 2022 <<<
atom: 16 xyz: 1(+) wall time: 16357.5 date: Sat Mar 12 14:59:03 2022
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205550E+03
== Timing ==
cputime in seconds
prologue : 0.113560E+02
main loop : 0.129162E+04
epilogue : 0.220057E+01
total : 0.130517E+04
cputime/step: 0.253258E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 15:20:50 2022 <<<
atom: 16 xyz: 1(-) wall time: 17664.0 date: Sat Mar 12 15:20:50 2022
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205545E+03
== Timing ==
cputime in seconds
prologue : 0.114013E+02
main loop : 0.128914E+04
epilogue : 0.219445E+01
total : 0.130274E+04
cputime/step: 0.252773E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 15:42:34 2022 <<<
atom: 16 xyz: 2(+) wall time: 18968.0 date: Sat Mar 12 15:42:34 2022
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205293E+03
== Timing ==
cputime in seconds
prologue : 0.112914E+02
main loop : 0.139288E+04
epilogue : 0.213869E+01
total : 0.140631E+04
cputime/step: 0.253251E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 16:06:01 2022 <<<
atom: 16 xyz: 2(-) wall time: 20375.8 date: Sat Mar 12 16:06:01 2022
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205307E+03
== Timing ==
cputime in seconds
prologue : 0.112718E+02
main loop : 0.134187E+04
epilogue : 0.214913E+01
total : 0.135529E+04
cputime/step: 0.253184E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 16:28:38 2022 <<<
atom: 16 xyz: 3(+) wall time: 21732.4 date: Sat Mar 12 16:28:38 2022
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205578E+03
== Timing ==
cputime in seconds
prologue : 0.111965E+02
main loop : 0.139191E+04
epilogue : 0.218260E+01
total : 0.140529E+04
cputime/step: 0.253074E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 16:52:04 2022 <<<
atom: 16 xyz: 3(-) wall time: 23138.9 date: Sat Mar 12 16:52:05 2022
Fixed ion positions: 17 18 19 20 21 22 23
Total PSPW energy : -0.1848205584E+03
== Timing ==
cputime in seconds
prologue : 0.113152E+02
main loop : 0.138830E+04
epilogue : 0.218456E+01
total : 0.140180E+04
cputime/step: 0.252419E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 17:15:28 2022 <<<
atom: 17 xyz: 1(+) wall time: 24542.1 date: Sat Mar 12 17:15:28 2022
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205401E+03
== Timing ==
cputime in seconds
prologue : 0.112347E+02
main loop : 0.134007E+04
epilogue : 0.219613E+01
total : 0.135350E+04
cputime/step: 0.252843E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 17:38:02 2022 <<<
atom: 17 xyz: 1(-) wall time: 25896.8 date: Sat Mar 12 17:38:02 2022
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205394E+03
== Timing ==
cputime in seconds
prologue : 0.114043E+02
main loop : 0.133886E+04
epilogue : 0.216864E+01
total : 0.135243E+04
cputime/step: 0.252615E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 18:00:36 2022 <<<
atom: 17 xyz: 2(+) wall time: 27250.4 date: Sat Mar 12 18:00:36 2022
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205458E+03
== Timing ==
cputime in seconds
prologue : 0.111517E+02
main loop : 0.129057E+04
epilogue : 0.217751E+01
total : 0.130390E+04
cputime/step: 0.253053E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 18:22:21 2022 <<<
atom: 17 xyz: 2(-) wall time: 28555.4 date: Sat Mar 12 18:22:21 2022
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205461E+03
== Timing ==
cputime in seconds
prologue : 0.112556E+02
main loop : 0.129049E+04
epilogue : 0.216120E+01
total : 0.130391E+04
cputime/step: 0.253037E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 18:44:06 2022 <<<
atom: 17 xyz: 3(+) wall time: 29860.3 date: Sat Mar 12 18:44:06 2022
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205579E+03
== Timing ==
cputime in seconds
prologue : 0.111998E+02
main loop : 0.139045E+04
epilogue : 0.216573E+01
total : 0.140381E+04
cputime/step: 0.252809E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 19:07:31 2022 <<<
atom: 17 xyz: 3(-) wall time: 31265.2 date: Sat Mar 12 19:07:31 2022
Fixed ion positions: 18 19 20 21 22 23
Total PSPW energy : -0.1848205581E+03
== Timing ==
cputime in seconds
prologue : 0.112759E+02
main loop : 0.139024E+04
epilogue : 0.219785E+01
total : 0.140372E+04
cputime/step: 0.252772E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 19:30:56 2022 <<<
atom: 18 xyz: 1(+) wall time: 32670.1 date: Sat Mar 12 19:30:56 2022
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205485E+03
== Timing ==
cputime in seconds
prologue : 0.112769E+02
main loop : 0.857840E+03
epilogue : 0.214770E+01
total : 0.871265E+03
cputime/step: 0.252306E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 19:45:28 2022 <<<
atom: 18 xyz: 1(-) wall time: 33542.5 date: Sat Mar 12 19:45:28 2022
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205485E+03
== Timing ==
cputime in seconds
prologue : 0.112371E+02
main loop : 0.859472E+03
epilogue : 0.216771E+01
total : 0.872877E+03
cputime/step: 0.252786E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:00:02 2022 <<<
atom: 18 xyz: 2(+) wall time: 34416.3 date: Sat Mar 12 20:00:02 2022
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205557E+03
== Timing ==
cputime in seconds
prologue : 0.111775E+02
main loop : 0.808589E+03
epilogue : 0.218449E+01
total : 0.821951E+03
cputime/step: 0.252684E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:13:45 2022 <<<
atom: 18 xyz: 2(-) wall time: 35239.3 date: Sat Mar 12 20:13:45 2022
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205548E+03
== Timing ==
cputime in seconds
prologue : 0.112732E+02
main loop : 0.809581E+03
epilogue : 0.216083E+01
total : 0.823015E+03
cputime/step: 0.252994E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:27:29 2022 <<<
atom: 18 xyz: 3(+) wall time: 36063.5 date: Sat Mar 12 20:27:29 2022
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205592E+03
== Timing ==
cputime in seconds
prologue : 0.111817E+02
main loop : 0.833750E+03
epilogue : 0.218069E+01
total : 0.847113E+03
cputime/step: 0.252652E+02 ( 33 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 33
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:41:37 2022 <<<
atom: 18 xyz: 3(-) wall time: 36911.6 date: Sat Mar 12 20:41:37 2022
Fixed ion positions: 19 20 21 22 23
Total PSPW energy : -0.1848205587E+03
== Timing ==
cputime in seconds
prologue : 0.110638E+02
main loop : 0.807088E+03
epilogue : 0.216378E+01
total : 0.820316E+03
cputime/step: 0.252215E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:55:19 2022 <<<
atom: 19 xyz: 1(+) wall time: 37733.1 date: Sat Mar 12 20:55:19 2022
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205501E+03
== Timing ==
cputime in seconds
prologue : 0.110338E+02
main loop : 0.808599E+03
epilogue : 0.217831E+01
total : 0.821811E+03
cputime/step: 0.252687E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 21:09:01 2022 <<<
atom: 19 xyz: 1(-) wall time: 38555.9 date: Sat Mar 12 21:09:02 2022
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205501E+03
== Timing ==
cputime in seconds
prologue : 0.110452E+02
main loop : 0.808133E+03
epilogue : 0.214251E+01
total : 0.821320E+03
cputime/step: 0.252541E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 21:22:44 2022 <<<
atom: 19 xyz: 2(+) wall time: 39378.3 date: Sat Mar 12 21:22:44 2022
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205534E+03
== Timing ==
cputime in seconds
prologue : 0.110406E+02
main loop : 0.805951E+03
epilogue : 0.215788E+01
total : 0.819150E+03
cputime/step: 0.251860E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 21:36:24 2022 <<<
atom: 19 xyz: 2(-) wall time: 40198.5 date: Sat Mar 12 21:36:24 2022
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205530E+03
== Timing ==
cputime in seconds
prologue : 0.109902E+02
main loop : 0.806024E+03
epilogue : 0.215852E+01
total : 0.819173E+03
cputime/step: 0.251882E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 21:50:04 2022 <<<
atom: 19 xyz: 3(+) wall time: 41018.7 date: Sat Mar 12 21:50:04 2022
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205588E+03
== Timing ==
cputime in seconds
prologue : 0.112405E+02
main loop : 0.836075E+03
epilogue : 0.216768E+01
total : 0.849483E+03
cputime/step: 0.253356E+02 ( 33 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 33
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:04:15 2022 <<<
atom: 19 xyz: 3(-) wall time: 41869.2 date: Sat Mar 12 22:04:15 2022
Fixed ion positions: 20 21 22 23
Total PSPW energy : -0.1848205592E+03
== Timing ==
cputime in seconds
prologue : 0.112020E+02
main loop : 0.833502E+03
epilogue : 0.220616E+01
total : 0.846910E+03
cputime/step: 0.252576E+02 ( 33 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 33
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:18:23 2022 <<<
atom: 20 xyz: 1(+) wall time: 42717.5 date: Sat Mar 12 22:18:23 2022
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205591E+03
== Timing ==
cputime in seconds
prologue : 0.112444E+02
main loop : 0.808281E+03
epilogue : 0.220279E+01
total : 0.821728E+03
cputime/step: 0.252588E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:32:06 2022 <<<
atom: 20 xyz: 1(-) wall time: 43540.3 date: Sat Mar 12 22:32:06 2022
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205592E+03
== Timing ==
cputime in seconds
prologue : 0.111939E+02
main loop : 0.808139E+03
epilogue : 0.216382E+01
total : 0.821497E+03
cputime/step: 0.252543E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:45:49 2022 <<<
atom: 20 xyz: 2(+) wall time: 44363.2 date: Sat Mar 12 22:45:49 2022
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205534E+03
== Timing ==
cputime in seconds
prologue : 0.111839E+02
main loop : 0.858954E+03
epilogue : 0.216941E+01
total : 0.872307E+03
cputime/step: 0.252634E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:00:22 2022 <<<
atom: 20 xyz: 2(-) wall time: 45236.7 date: Sat Mar 12 23:00:22 2022
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205526E+03
== Timing ==
cputime in seconds
prologue : 0.112689E+02
main loop : 0.858567E+03
epilogue : 0.218301E+01
total : 0.872018E+03
cputime/step: 0.252520E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:14:56 2022 <<<
atom: 20 xyz: 3(+) wall time: 46109.9 date: Sat Mar 12 23:14:56 2022
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205510E+03
== Timing ==
cputime in seconds
prologue : 0.112198E+02
main loop : 0.859351E+03
epilogue : 0.216930E+01
total : 0.872740E+03
cputime/step: 0.252750E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:29:29 2022 <<<
atom: 20 xyz: 3(-) wall time: 46983.8 date: Sat Mar 12 23:29:29 2022
Fixed ion positions: 21 22 23
Total PSPW energy : -0.1848205510E+03
== Timing ==
cputime in seconds
prologue : 0.111895E+02
main loop : 0.859675E+03
epilogue : 0.212592E+01
total : 0.872990E+03
cputime/step: 0.252846E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:44:03 2022 <<<
atom: 21 xyz: 1(+) wall time: 47857.9 date: Sat Mar 12 23:44:04 2022
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205437E+03
== Timing ==
cputime in seconds
prologue : 0.111727E+02
main loop : 0.809591E+03
epilogue : 0.216795E+01
total : 0.822932E+03
cputime/step: 0.252997E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:57:48 2022 <<<
atom: 21 xyz: 1(-) wall time: 48682.0 date: Sat Mar 12 23:57:48 2022
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205441E+03
== Timing ==
cputime in seconds
prologue : 0.113326E+02
main loop : 0.807565E+03
epilogue : 0.215793E+01
total : 0.821055E+03
cputime/step: 0.252364E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:11:30 2022 <<<
atom: 21 xyz: 2(+) wall time: 49504.1 date: Sun Mar 13 00:11:30 2022
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205552E+03
== Timing ==
cputime in seconds
prologue : 0.112411E+02
main loop : 0.757780E+03
epilogue : 0.216300E+01
total : 0.771184E+03
cputime/step: 0.252593E+02 ( 30 evalulations, 13 linesearches)
== HFX Counters ==
HFX Evalulations = 30
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:24:22 2022 <<<
atom: 21 xyz: 2(-) wall time: 50276.3 date: Sun Mar 13 00:24:22 2022
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205540E+03
== Timing ==
cputime in seconds
prologue : 0.112014E+02
main loop : 0.757309E+03
epilogue : 0.214287E+01
total : 0.770653E+03
cputime/step: 0.252436E+02 ( 30 evalulations, 13 linesearches)
== HFX Counters ==
HFX Evalulations = 30
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:37:14 2022 <<<
atom: 21 xyz: 3(+) wall time: 51048.1 date: Sun Mar 13 00:37:14 2022
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205597E+03
== Timing ==
cputime in seconds
prologue : 0.111578E+02
main loop : 0.708027E+03
epilogue : 0.212072E+01
total : 0.721306E+03
cputime/step: 0.252867E+02 ( 28 evalulations, 12 linesearches)
== HFX Counters ==
HFX Evalulations = 28
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:49:16 2022 <<<
atom: 21 xyz: 3(-) wall time: 51770.5 date: Sun Mar 13 00:49:16 2022
Fixed ion positions: 22 23
Total PSPW energy : -0.1848205588E+03
== Timing ==
cputime in seconds
prologue : 0.112355E+02
main loop : 0.708595E+03
epilogue : 0.203967E+01
total : 0.721870E+03
cputime/step: 0.253070E+02 ( 28 evalulations, 12 linesearches)
== HFX Counters ==
HFX Evalulations = 28
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:01:19 2022 <<<
atom: 22 xyz: 1(+) wall time: 52493.4 date: Sun Mar 13 01:01:19 2022
Fixed ion positions: 23
Total PSPW energy : -0.1848205474E+03
== Timing ==
cputime in seconds
prologue : 0.110538E+02
main loop : 0.808937E+03
epilogue : 0.206394E+01
total : 0.822055E+03
cputime/step: 0.252793E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:15:02 2022 <<<
atom: 22 xyz: 1(-) wall time: 53316.4 date: Sun Mar 13 01:15:02 2022
Fixed ion positions: 23
Total PSPW energy : -0.1848205472E+03
== Timing ==
cputime in seconds
prologue : 0.112222E+02
main loop : 0.807633E+03
epilogue : 0.202846E+01
total : 0.820884E+03
cputime/step: 0.252385E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:28:44 2022 <<<
atom: 22 xyz: 2(+) wall time: 54138.2 date: Sun Mar 13 01:28:44 2022
Fixed ion positions: 23
Total PSPW energy : -0.1848205554E+03
== Timing ==
cputime in seconds
prologue : 0.112231E+02
main loop : 0.808837E+03
epilogue : 0.213813E+01
total : 0.822198E+03
cputime/step: 0.252761E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:42:27 2022 <<<
atom: 22 xyz: 2(-) wall time: 54961.5 date: Sun Mar 13 01:42:27 2022
Fixed ion positions: 23
Total PSPW energy : -0.1848205546E+03
== Timing ==
cputime in seconds
prologue : 0.112915E+02
main loop : 0.809042E+03
epilogue : 0.199009E+01
total : 0.822324E+03
cputime/step: 0.252826E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:56:10 2022 <<<
atom: 22 xyz: 3(+) wall time: 55784.8 date: Sun Mar 13 01:56:10 2022
Fixed ion positions: 23
Total PSPW energy : -0.1848205602E+03
== Timing ==
cputime in seconds
prologue : 0.112527E+02
main loop : 0.854238E+03
epilogue : 0.206743E+01
total : 0.867558E+03
cputime/step: 0.251247E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:10:39 2022 <<<
atom: 22 xyz: 3(-) wall time: 56653.3 date: Sun Mar 13 03:10:39 2022
Fixed ion positions: 23
Total PSPW energy : -0.1848205597E+03
== Timing ==
cputime in seconds
prologue : 0.112325E+02
main loop : 0.907611E+03
epilogue : 0.213731E+01
total : 0.920981E+03
cputime/step: 0.252114E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:26:01 2022 <<<
atom: 23 xyz: 1(+) wall time: 57575.3 date: Sun Mar 13 03:26:01 2022
Total PSPW energy : -0.1848205476E+03
== Timing ==
cputime in seconds
prologue : 0.114569E+02
main loop : 0.807646E+03
epilogue : 0.220110E+01
total : 0.821304E+03
cputime/step: 0.252389E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:39:43 2022 <<<
atom: 23 xyz: 1(-) wall time: 58397.8 date: Sun Mar 13 03:39:43 2022
Total PSPW energy : -0.1848205470E+03
== Timing ==
cputime in seconds
prologue : 0.113426E+02
main loop : 0.807339E+03
epilogue : 0.220701E+01
total : 0.820888E+03
cputime/step: 0.252293E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:53:25 2022 <<<
atom: 23 xyz: 2(+) wall time: 59219.9 date: Sun Mar 13 03:53:26 2022
Total PSPW energy : -0.1848205550E+03
== Timing ==
cputime in seconds
prologue : 0.113764E+02
main loop : 0.808508E+03
epilogue : 0.218640E+01
total : 0.822070E+03
cputime/step: 0.252659E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:07:09 2022 <<<
atom: 23 xyz: 2(-) wall time: 60043.2 date: Sun Mar 13 04:07:09 2022
Total PSPW energy : -0.1848205549E+03
== Timing ==
cputime in seconds
prologue : 0.114058E+02
main loop : 0.804491E+03
epilogue : 0.213124E+01
total : 0.818028E+03
cputime/step: 0.251403E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:20:48 2022 <<<
atom: 23 xyz: 3(+) wall time: 60862.5 date: Sun Mar 13 04:20:48 2022
Total PSPW energy : -0.1848205599E+03
== Timing ==
cputime in seconds
prologue : 0.113328E+02
main loop : 0.906222E+03
epilogue : 0.221340E+01
total : 0.919768E+03
cputime/step: 0.251728E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:36:09 2022 <<<
atom: 23 xyz: 3(-) wall time: 61783.5 date: Sun Mar 13 04:36:09 2022
Total PSPW energy : -0.1848205600E+03
== Timing ==
cputime in seconds
prologue : 0.113757E+02
main loop : 0.855072E+03
epilogue : 0.215307E+01
total : 0.868601E+03
cputime/step: 0.251492E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:50:39 2022 <<<
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5077 0.0295 -0.0016 -0.0806 -0.0015 0.0006 -0.0917 0.0079
2 0.0295 0.4909 0.0081 -0.0026 -0.0997 -0.0384 -0.0189 -0.1132
3 -0.0016 0.0081 0.4287 -0.0018 -0.0468 -0.1306 0.0041 0.0706
4 -0.0806 -0.0026 -0.0018 0.5959 -0.0063 -0.0018 0.0065 -0.0005
5 -0.0015 -0.0997 -0.0468 -0.0063 0.5572 -0.0562 0.0008 0.0082
6 0.0006 -0.0384 -0.1306 -0.0018 -0.0562 0.4767 -0.0010 0.0003
7 -0.0917 -0.0189 0.0041 0.0065 0.0008 -0.0010 0.4631 0.1829
8 0.0079 -0.1132 0.0706 -0.0005 0.0082 0.0003 0.1829 0.2663
9 -0.0286 0.0449 -0.1456 0.0001 0.0312 -0.0495 0.0402 -0.1156
10 -0.1436 0.0348 0.0154 -0.0013 0.0107 0.0092 0.0029 0.0111
11 0.0197 -0.1186 -0.0110 0.0196 -0.0156 -0.0124 0.0265 -0.0279
12 0.0160 -0.0113 -0.0663 0.0255 -0.0209 -0.0026 -0.0217 0.0277
13 -0.0278 -0.0060 -0.0038 0.0065 -0.0040 -0.0015 0.0042 -0.0110
14 0.0159 0.0324 -0.0107 0.0048 0.0013 0.0038 -0.0118 -0.0082
15 -0.0010 -0.0006 -0.0014 0.0032 -0.0010 -0.0007 -0.0009 0.0008
16 -0.0031 -0.0088 0.0010 -0.0037 0.0016 0.0008 -0.0050 0.0037
17 -0.0007 -0.0044 0.0019 0.0013 0.0006 -0.0014 0.0064 0.0028
18 0.0018 0.0007 0.0046 -0.0002 0.0008 0.0014 -0.0006 -0.0019
19 -0.0012 0.0028 -0.0030 -0.0016 0.0012 0.0043 -0.0177 0.0036
20 0.0005 -0.0095 0.0050 -0.0024 0.0019 -0.0030 0.0089 0.0120
21 -0.0003 0.0023 -0.0055 0.0025 -0.0016 -0.0016 -0.0120 -0.0023
22 0.0195 0.0224 0.0014 -0.0023 0.0026 -0.0005 -0.0025 0.0073
23 0.0195 -0.0122 -0.0004 0.0001 0.0010 -0.0019 -0.0014 0.0012
24 0.0007 -0.0035 0.0004 0.0016 -0.0027 0.0008 -0.0018 0.0023
25 -0.0174 -0.0002 0.0011 0.0023 -0.0001 0.0000 0.0058 -0.0003
26 -0.0010 0.0042 -0.0021 0.0002 -0.0023 -0.0008 0.0004 -0.0017
27 -0.0000 0.0001 -0.0063 -0.0001 -0.0003 0.0012 0.0002 0.0006
28 0.0004 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000
29 0.0006 -0.0027 0.0014 -0.0000 0.0030 -0.0014 -0.0001 0.0049
30 -0.0001 0.0002 -0.0008 0.0000 -0.0001 0.0005 0.0001 -0.0002
31 -0.0009 0.0002 0.0005 0.0011 0.0005 -0.0005 0.0021 0.0011
32 0.0011 -0.0001 -0.0003 0.0002 -0.0012 0.0006 -0.0002 -0.0025
33 -0.0000 0.0001 0.0002 0.0001 0.0002 0.0002 -0.0001 -0.0002
34 -0.0012 -0.0002 -0.0003 0.0011 -0.0006 0.0005 0.0016 -0.0011
35 -0.0015 -0.0001 -0.0002 -0.0002 -0.0012 0.0006 -0.0005 -0.0025
36 0.0001 0.0001 0.0002 -0.0001 0.0002 0.0002 0.0001 -0.0002
37 0.0189 -0.0240 -0.0024 -0.0024 -0.0025 0.0010 -0.0047 -0.0054
38 -0.0177 -0.0140 0.0012 0.0000 0.0012 -0.0014 0.0013 0.0007
39 -0.0008 -0.0044 0.0009 -0.0018 -0.0025 0.0007 0.0017 0.0020
40 -0.1544 -0.0439 -0.0080 0.0001 -0.0091 -0.0099 0.0019 -0.0111
41 -0.0293 -0.1246 -0.0130 -0.0185 -0.0132 -0.0085 -0.0277 -0.0217
42 -0.0158 -0.0147 -0.0665 -0.0266 -0.0199 -0.0030 0.0260 0.0248
43 -0.0230 0.0077 -0.0016 0.0054 0.0022 0.0012 0.0078 0.0083
44 -0.0172 0.0290 -0.0010 -0.0024 0.0034 0.0022 0.0022 -0.0023
45 -0.0024 0.0038 -0.0021 -0.0024 0.0003 0.0005 0.0030 -0.0004
46 -0.0011 0.0003 -0.0003 -0.0044 -0.0032 -0.0043 -0.0080 -0.0028
47 0.0012 -0.0065 0.0008 0.0011 0.0006 -0.0026 -0.0014 0.0058
48 -0.0005 -0.0002 -0.0029 -0.0046 -0.0024 -0.0010 0.0055 0.0000
49 -0.0033 0.0087 -0.0023 -0.0030 -0.0017 -0.0010 -0.0043 -0.0030
50 0.0014 -0.0033 -0.0007 -0.0012 -0.0006 -0.0018 -0.0036 0.0022
51 -0.0005 0.0007 0.0038 -0.0008 0.0004 0.0008 -0.0014 -0.0012
52 -0.0023 0.0023 0.0035 -0.2496 -0.1166 -0.0142 -0.0011 -0.0018
53 -0.0125 -0.0093 0.0035 -0.1180 -0.1213 -0.0065 -0.0013 -0.0026
54 -0.0236 -0.0129 -0.0041 -0.0172 -0.0078 -0.0503 -0.0001 0.0017
55 -0.0025 -0.0045 -0.0046 -0.2204 0.1340 0.0064 -0.0014 0.0022
56 0.0121 -0.0101 0.0043 0.1350 -0.1600 -0.0020 0.0019 -0.0029
57 0.0219 -0.0161 -0.0036 0.0090 -0.0036 -0.0490 -0.0006 0.0024
58 -0.0057 0.0003 -0.0007 -0.0510 -0.0098 0.0112 -0.0001 -0.0000
59 0.0010 0.0060 -0.0144 -0.0099 -0.1682 0.1301 0.0001 -0.0004
60 0.0016 0.0223 -0.0196 0.0119 0.1328 -0.1963 0.0004 -0.0002
61 -0.0014 -0.0042 0.0006 -0.0017 -0.0005 -0.0039 -0.3615 -0.1890
62 -0.0292 -0.0211 0.0042 -0.0008 -0.0019 -0.0026 -0.1629 -0.1082
63 0.0288 0.0198 -0.0065 0.0006 -0.0002 0.0008 -0.0413 -0.0012
64 -0.0004 -0.0032 -0.0001 -0.0004 -0.0009 -0.0014 -0.0006 -0.0015
65 -0.0053 0.0011 0.0003 -0.0006 0.0005 0.0019 -0.0009 -0.0000
66 -0.0006 -0.0000 0.0043 -0.0001 -0.0004 0.0002 0.0001 -0.0002
67 -0.0004 0.0033 0.0003 -0.0003 0.0010 0.0014 -0.0004 0.0014
68 0.0052 0.0011 0.0003 0.0007 0.0005 0.0018 0.0006 0.0003
69 0.0005 0.0001 0.0047 0.0003 -0.0004 0.0002 -0.0004 0.0003
9 10 11 12 13 14 15 16
1 -0.0286 -0.1436 0.0197 0.0160 -0.0278 0.0159 -0.0010 -0.0031
2 0.0449 0.0348 -0.1186 -0.0113 -0.0060 0.0324 -0.0006 -0.0088
3 -0.1456 0.0154 -0.0110 -0.0663 -0.0038 -0.0107 -0.0014 0.0010
4 0.0001 -0.0013 0.0196 0.0255 0.0065 0.0048 0.0032 -0.0037
5 0.0312 0.0107 -0.0156 -0.0209 -0.0040 0.0013 -0.0010 0.0016
6 -0.0495 0.0092 -0.0124 -0.0026 -0.0015 0.0038 -0.0007 0.0008
7 0.0402 0.0029 0.0265 -0.0217 0.0042 -0.0118 -0.0009 -0.0050
8 -0.1156 0.0111 -0.0279 0.0277 -0.0110 -0.0082 0.0008 0.0037
9 0.2434 -0.0076 0.0162 -0.0030 0.0046 0.0026 0.0000 -0.0027
10 -0.0076 0.5235 -0.0206 -0.0270 -0.1630 -0.0265 0.0113 -0.0722
11 0.0162 -0.0206 0.7697 0.0013 0.0088 -0.1135 0.0009 0.0177
12 -0.0030 -0.0270 0.0013 0.1635 0.0058 0.0028 -0.0701 -0.0009
13 0.0046 -0.1630 0.0088 0.0058 0.7231 -0.0734 -0.0024 -0.4127
14 0.0026 -0.0265 -0.1135 0.0028 -0.0734 0.8096 -0.0590 0.1581
15 0.0000 0.0113 0.0009 -0.0701 -0.0024 -0.0590 0.2733 -0.0117
16 -0.0027 -0.0722 0.0177 -0.0009 -0.4127 0.1581 -0.0117 0.4801
17 0.0004 -0.0001 0.0166 -0.0007 0.1613 -0.2185 0.0108 -0.2303
18 0.0019 0.0007 -0.0006 0.0112 -0.0121 0.0104 -0.0940 0.0199
19 -0.0074 -0.0026 -0.0487 0.0059 -0.1356 -0.0415 0.0042 0.0043
20 -0.0018 -0.0206 -0.0582 0.0065 -0.0425 -0.4405 0.0427 0.0539
21 0.0044 0.0011 0.0081 0.0099 0.0061 0.0422 -0.0956 -0.0069
22 -0.0032 -0.1111 0.0220 0.0026 -0.0099 -0.0486 0.0003 -0.0061
23 0.0011 0.0240 -0.4224 -0.0042 -0.0517 -0.0370 0.0019 0.0129
24 0.0004 0.0005 -0.0047 -0.0562 0.0016 0.0031 -0.0046 -0.0004
25 -0.0001 -0.0142 -0.0470 0.0012 0.0272 0.0169 -0.0018 -0.0069
26 0.0019 -0.0462 -0.0400 0.0020 0.0193 -0.0024 -0.0007 -0.0080
27 0.0007 -0.0003 0.0015 0.0064 0.0008 0.0000 0.0074 0.0003
28 -0.0000 -0.0097 -0.0029 0.0005 0.0053 -0.0025 -0.0001 -0.0022
29 -0.0017 0.0133 0.0247 -0.0010 -0.0223 -0.0074 0.0013 0.0114
30 0.0004 0.0004 0.0001 0.0028 -0.0001 0.0000 0.0032 0.0001
31 -0.0004 0.0046 0.0031 -0.0002 -0.0027 0.0006 -0.0000 0.0021
32 0.0008 -0.0012 -0.0049 0.0001 0.0031 -0.0004 -0.0001 -0.0027
33 0.0001 -0.0001 0.0000 0.0008 0.0000 0.0000 -0.0001 0.0000
34 0.0004 -0.0010 -0.0029 0.0001 0.0021 0.0012 -0.0003 -0.0007
35 0.0008 -0.0052 -0.0035 0.0002 0.0037 0.0007 -0.0004 -0.0023
36 0.0001 0.0000 0.0001 0.0006 -0.0001 0.0000 -0.0009 0.0000
37 0.0020 0.0055 0.0039 -0.0003 -0.0088 -0.0059 0.0009 -0.0019
38 0.0006 -0.0109 -0.0080 0.0001 0.0103 0.0095 -0.0012 -0.0040
39 0.0004 -0.0006 -0.0000 -0.0004 0.0002 0.0002 -0.0003 -0.0001
40 0.0081 -0.0292 -0.0095 -0.0020 -0.0015 0.0031 -0.0004 -0.0032
41 0.0075 0.0104 0.0228 -0.0006 0.0014 -0.0053 0.0002 0.0026
42 0.0012 0.0026 0.0006 0.0001 0.0010 -0.0012 0.0014 0.0004
43 -0.0038 0.0017 -0.0004 -0.0010 -0.0072 -0.0034 0.0007 0.0028
44 -0.0011 -0.0028 -0.0056 -0.0007 0.0032 0.0065 -0.0004 -0.0012
45 0.0008 0.0004 -0.0006 0.0011 -0.0006 -0.0000 -0.0016 0.0002
46 0.0039 -0.0021 -0.0002 -0.0001 0.0003 0.0010 -0.0001 -0.0020
47 0.0002 0.0022 0.0003 -0.0002 -0.0009 -0.0023 0.0002 0.0006
48 0.0017 0.0004 -0.0003 0.0002 -0.0001 -0.0002 0.0001 0.0000
49 0.0024 -0.0020 -0.0022 -0.0000 0.0005 0.0009 -0.0001 -0.0027
50 0.0008 0.0007 0.0010 -0.0001 -0.0000 -0.0006 0.0000 -0.0002
51 0.0021 -0.0005 -0.0002 0.0002 -0.0000 0.0001 0.0004 -0.0006
52 0.0000 -0.0053 -0.0007 0.0002 -0.0016 0.0011 -0.0001 -0.0015
53 0.0020 -0.0032 -0.0009 0.0002 0.0016 -0.0024 -0.0026 0.0006
54 -0.0025 -0.0006 0.0009 -0.0005 0.0020 -0.0050 -0.0004 -0.0015
55 -0.0014 0.0005 -0.0030 -0.0022 0.0005 0.0000 -0.0006 0.0009
56 0.0020 -0.0028 0.0003 -0.0000 -0.0012 -0.0014 -0.0003 -0.0011
57 -0.0018 -0.0024 -0.0005 -0.0034 -0.0008 -0.0012 -0.0005 -0.0005
58 -0.0005 -0.0011 -0.0005 -0.0004 -0.0010 -0.0010 0.0008 -0.0011
59 -0.0046 0.0013 -0.0019 0.0008 0.0010 0.0003 -0.0001 0.0010
60 -0.0055 -0.0016 0.0021 -0.0017 0.0012 0.0009 -0.0014 -0.0010
61 -0.0109 -0.0042 -0.0004 -0.0009 0.0010 0.0172 -0.0008 0.0010
62 0.0151 -0.0028 -0.0018 -0.0001 0.0067 -0.0048 0.0036 -0.0011
63 -0.0310 0.0013 -0.0009 -0.0011 0.0001 0.0059 -0.0007 0.0021
64 0.0016 0.0022 -0.0055 -0.0005 -0.0017 -0.0007 0.0003 -0.0108
65 -0.0011 0.0232 -0.0076 -0.0010 0.0049 -0.0039 0.0003 -0.0018
66 0.0009 0.0009 -0.0012 0.0010 -0.0004 -0.0001 -0.0027 0.0000
67 -0.0015 0.0009 0.0034 0.0000 0.0002 0.0006 -0.0000 0.0020
68 -0.0014 0.0019 -0.0023 -0.0000 0.0010 -0.0003 -0.0001 0.0010
69 0.0008 -0.0000 0.0004 0.0010 -0.0001 -0.0000 0.0005 0.0002
17 18 19 20 21 22 23 24
1 -0.0007 0.0018 -0.0012 0.0005 -0.0003 0.0195 0.0195 0.0007
2 -0.0044 0.0007 0.0028 -0.0095 0.0023 0.0224 -0.0122 -0.0035
3 0.0019 0.0046 -0.0030 0.0050 -0.0055 0.0014 -0.0004 0.0004
4 0.0013 -0.0002 -0.0016 -0.0024 0.0025 -0.0023 0.0001 0.0016
5 0.0006 0.0008 0.0012 0.0019 -0.0016 0.0026 0.0010 -0.0027
6 -0.0014 0.0014 0.0043 -0.0030 -0.0016 -0.0005 -0.0019 0.0008
7 0.0064 -0.0006 -0.0177 0.0089 -0.0120 -0.0025 -0.0014 -0.0018
8 0.0028 -0.0019 0.0036 0.0120 -0.0023 0.0073 0.0012 0.0023
9 0.0004 0.0019 -0.0074 -0.0018 0.0044 -0.0032 0.0011 0.0004
10 -0.0001 0.0007 -0.0026 -0.0206 0.0011 -0.1111 0.0240 0.0005
11 0.0166 -0.0006 -0.0487 -0.0582 0.0081 0.0220 -0.4224 -0.0047
12 -0.0007 0.0112 0.0059 0.0065 0.0099 0.0026 -0.0042 -0.0562
13 0.1613 -0.0121 -0.1356 -0.0425 0.0061 -0.0099 -0.0517 0.0016
14 -0.2185 0.0104 -0.0415 -0.4405 0.0422 -0.0486 -0.0370 0.0031
15 0.0108 -0.0940 0.0042 0.0427 -0.0956 0.0003 0.0019 -0.0046
16 -0.2303 0.0199 0.0043 0.0539 -0.0069 -0.0061 0.0129 -0.0004
17 0.3134 -0.0229 0.0877 -0.0885 0.0138 -0.0067 -0.0061 -0.0004
18 -0.0229 0.0401 -0.0097 0.0140 0.0292 -0.0001 -0.0004 0.0001
19 0.0877 -0.0097 0.1647 -0.0027 0.0019 -0.0050 0.0015 0.0012
20 -0.0885 0.0140 -0.0027 0.5789 -0.0620 -0.0065 0.0075 0.0010
21 0.0138 0.0292 0.0019 -0.0620 0.0559 0.0013 -0.0002 0.0061
22 -0.0067 -0.0001 -0.0050 -0.0065 0.0013 0.7398 0.0001 -0.0171
23 -0.0061 -0.0004 0.0015 0.0075 -0.0002 0.0001 0.7687 0.0058
24 -0.0004 0.0001 0.0012 0.0010 0.0061 -0.0171 0.0058 0.1579
25 -0.0024 0.0004 0.0006 -0.0093 0.0003 -0.2930 -0.0708 0.0058
26 0.0071 -0.0001 -0.0056 -0.0061 0.0008 -0.1013 -0.1546 0.0012
27 0.0001 0.0007 -0.0002 -0.0001 0.0002 0.0035 -0.0007 -0.0609
28 0.0008 0.0000 -0.0011 -0.0006 0.0000 0.0135 -0.0331 -0.0004
29 -0.0028 -0.0002 0.0037 0.0084 -0.0008 -0.0268 -0.0489 0.0010
30 -0.0001 0.0001 -0.0001 -0.0001 -0.0006 -0.0002 0.0004 -0.0063
31 -0.0012 0.0000 0.0016 -0.0012 0.0002 -0.0035 -0.0058 0.0002
32 -0.0016 0.0001 -0.0015 -0.0021 0.0002 0.0027 -0.0059 0.0002
33 0.0001 0.0002 -0.0000 0.0000 0.0000 0.0001 0.0002 0.0000
34 -0.0024 0.0001 -0.0003 -0.0026 0.0003 0.0036 -0.0048 0.0001
35 -0.0013 0.0001 -0.0018 -0.0019 0.0002 0.0048 -0.0059 0.0000
36 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0001 0.0002 0.0069
37 -0.0009 -0.0002 -0.0008 0.0013 -0.0001 -0.0525 -0.0001 -0.0010
38 0.0012 0.0003 -0.0024 -0.0047 0.0004 0.0026 0.0352 0.0002
39 -0.0000 0.0004 0.0001 -0.0003 0.0005 0.0008 0.0007 0.0044
40 -0.0003 0.0001 -0.0021 -0.0034 0.0006 0.0068 0.0113 -0.0001
41 0.0029 -0.0005 -0.0007 0.0029 -0.0005 -0.0069 -0.0066 0.0005
42 -0.0000 0.0001 -0.0001 -0.0006 0.0005 0.0005 0.0000 -0.0008
43 -0.0006 -0.0002 0.0026 0.0031 -0.0004 -0.0072 -0.0125 0.0006
44 -0.0005 0.0002 -0.0003 -0.0026 0.0004 0.0051 0.0076 -0.0000
45 -0.0002 0.0004 0.0000 -0.0002 0.0001 -0.0004 -0.0003 -0.0006
46 0.0005 0.0001 -0.0018 -0.0009 -0.0000 -0.0003 0.0029 -0.0000
47 0.0014 -0.0001 0.0008 0.0019 -0.0003 -0.0007 -0.0041 0.0000
48 0.0002 0.0001 0.0001 0.0000 0.0003 -0.0000 -0.0005 0.0003
49 0.0003 0.0001 -0.0025 -0.0003 0.0001 -0.0019 0.0026 0.0001
50 0.0012 -0.0000 -0.0007 0.0012 -0.0002 0.0007 -0.0004 -0.0000
51 0.0002 -0.0001 -0.0006 0.0001 0.0001 -0.0005 0.0003 0.0001
52 -0.0016 0.0002 -0.0037 -0.0069 -0.0018 -0.0017 0.0011 -0.0001
53 -0.0013 -0.0009 0.0008 -0.0032 -0.0025 -0.0009 -0.0010 -0.0004
54 0.0017 -0.0007 0.0015 0.0034 -0.0009 -0.0004 -0.0002 -0.0002
55 -0.0007 0.0002 -0.0001 -0.0007 -0.0014 0.0002 -0.0007 -0.0002
56 0.0003 -0.0003 -0.0004 -0.0010 0.0001 0.0005 0.0014 -0.0003
57 -0.0000 -0.0001 0.0005 -0.0005 -0.0009 0.0006 0.0014 -0.0007
58 0.0002 0.0003 -0.0009 -0.0014 0.0001 -0.0005 0.0007 -0.0000
59 -0.0005 0.0003 0.0009 -0.0019 -0.0010 0.0011 -0.0016 0.0007
60 0.0005 -0.0008 0.0002 0.0007 -0.0006 0.0004 -0.0002 -0.0017
61 -0.0084 0.0012 -0.0083 -0.0166 0.0058 -0.0027 0.0030 0.0002
62 -0.0014 0.0007 -0.0022 -0.0064 0.0001 -0.0020 -0.0006 0.0002
63 -0.0023 0.0002 0.0005 -0.0030 -0.0036 0.0005 -0.0006 -0.0004
64 0.0073 0.0002 -0.0040 0.0017 -0.0001 -0.2713 0.1267 0.0101
65 -0.0019 0.0001 -0.0002 0.0027 -0.0005 0.1252 -0.1270 -0.0054
66 -0.0005 0.0002 0.0002 0.0005 0.0023 0.0107 -0.0049 -0.0434
67 0.0000 -0.0000 0.0006 0.0020 -0.0003 0.0020 0.0030 -0.0003
68 -0.0008 -0.0000 0.0009 -0.0003 -0.0001 0.0025 -0.0041 0.0000
69 0.0001 0.0003 0.0002 0.0001 0.0000 -0.0003 0.0002 0.0029
25 26 27 28 29 30 31 32
1 -0.0174 -0.0010 -0.0000 0.0004 0.0006 -0.0001 -0.0009 0.0011
2 -0.0002 0.0042 0.0001 -0.0001 -0.0027 0.0002 0.0002 -0.0001
3 0.0011 -0.0021 -0.0063 0.0001 0.0014 -0.0008 0.0005 -0.0003
4 0.0023 0.0002 -0.0001 0.0000 -0.0000 0.0000 0.0011 0.0002
5 -0.0001 -0.0023 -0.0003 0.0000 0.0030 -0.0001 0.0005 -0.0012
6 0.0000 -0.0008 0.0012 0.0000 -0.0014 0.0005 -0.0005 0.0006
7 0.0058 0.0004 0.0002 0.0002 -0.0001 0.0001 0.0021 -0.0002
8 -0.0003 -0.0017 0.0006 0.0000 0.0049 -0.0002 0.0011 -0.0025
9 -0.0001 0.0019 0.0007 -0.0000 -0.0017 0.0004 -0.0004 0.0008
10 -0.0142 -0.0462 -0.0003 -0.0097 0.0133 0.0004 0.0046 -0.0012
11 -0.0470 -0.0400 0.0015 -0.0029 0.0247 0.0001 0.0031 -0.0049
12 0.0012 0.0020 0.0064 0.0005 -0.0010 0.0028 -0.0002 0.0001
13 0.0272 0.0193 0.0008 0.0053 -0.0223 -0.0001 -0.0027 0.0031
14 0.0169 -0.0024 0.0000 -0.0025 -0.0074 0.0000 0.0006 -0.0004
15 -0.0018 -0.0007 0.0074 -0.0001 0.0013 0.0032 -0.0000 -0.0001
16 -0.0069 -0.0080 0.0003 -0.0022 0.0114 0.0001 0.0021 -0.0027
17 -0.0024 0.0071 0.0001 0.0008 -0.0028 -0.0001 -0.0012 -0.0016
18 0.0004 -0.0001 0.0007 0.0000 -0.0002 0.0001 0.0000 0.0001
19 0.0006 -0.0056 -0.0002 -0.0011 0.0037 -0.0001 0.0016 -0.0015
20 -0.0093 -0.0061 -0.0001 -0.0006 0.0084 -0.0001 -0.0012 -0.0021
21 0.0003 0.0008 0.0002 0.0000 -0.0008 -0.0006 0.0002 0.0002
22 -0.2930 -0.1013 0.0035 0.0135 -0.0268 -0.0002 -0.0035 0.0027
23 -0.0708 -0.1546 -0.0007 -0.0331 -0.0489 0.0004 -0.0058 -0.0059
24 0.0058 0.0012 -0.0609 -0.0004 0.0010 -0.0063 0.0002 0.0002
25 0.7495 0.0082 0.0039 -0.1165 0.0038 0.0001 -0.0125 0.0573
26 0.0082 0.6246 -0.0081 -0.0000 -0.1734 0.0017 0.0330 -0.0454
27 0.0039 -0.0081 0.1261 -0.0004 0.0013 -0.0633 -0.0000 0.0002
28 -0.1165 -0.0000 -0.0004 0.8790 -0.0024 -0.0030 -0.3757 0.1667
29 0.0038 -0.1734 0.0013 -0.0024 0.6904 -0.0075 0.1655 -0.2421
30 0.0001 0.0017 -0.0633 -0.0030 -0.0075 0.2719 0.0002 0.0003
31 -0.0125 0.0330 -0.0000 -0.3757 0.1655 0.0002 0.5119 -0.2066
32 0.0573 -0.0454 0.0002 0.1667 -0.2421 0.0003 -0.2066 0.2472
33 -0.0004 0.0001 0.0104 0.0004 0.0003 -0.0933 -0.0013 -0.0010
34 -0.0151 -0.0334 0.0005 -0.3798 -0.1643 0.0045 -0.1253 -0.0170
35 -0.0592 -0.0444 0.0011 -0.1656 -0.2390 0.0030 0.0183 0.0421
36 0.0007 0.0005 0.0106 0.0041 0.0034 -0.0937 0.0012 -0.0001
37 -0.2918 0.0987 -0.0077 0.0142 0.0261 -0.0001 0.0018 -0.0042
38 0.0754 -0.1555 0.0023 0.0322 -0.0367 0.0018 0.0075 -0.0079
39 -0.0110 0.0045 -0.0589 0.0003 0.0004 -0.0063 -0.0002 0.0000
40 -0.0101 0.0431 0.0001 -0.0097 -0.0060 0.0001 -0.0004 0.0060
41 0.0350 -0.0358 0.0002 0.0039 0.0129 -0.0009 0.0039 -0.0051
42 -0.0000 0.0020 0.0050 -0.0008 -0.0002 0.0028 -0.0001 0.0003
43 0.0205 -0.0178 -0.0002 0.0063 0.0168 -0.0009 0.0030 -0.0058
44 -0.0089 -0.0044 -0.0003 0.0027 -0.0045 0.0000 -0.0007 0.0001
45 0.0005 -0.0015 0.0066 0.0008 0.0012 0.0030 -0.0001 -0.0003
46 -0.0010 0.0037 -0.0001 -0.0011 -0.0016 0.0000 -0.0001 0.0017
47 0.0035 -0.0033 0.0008 0.0006 0.0020 0.0002 0.0023 -0.0025
48 0.0001 -0.0001 0.0003 -0.0001 -0.0001 -0.0007 0.0004 -0.0003
49 -0.0047 0.0041 0.0000 -0.0022 -0.0032 0.0002 -0.0004 0.0028
50 0.0008 0.0020 0.0001 -0.0003 -0.0005 0.0002 0.0026 -0.0014
51 -0.0008 0.0007 0.0008 -0.0003 -0.0004 -0.0001 0.0001 0.0004
52 -0.0018 0.0005 -0.0000 -0.0003 0.0005 -0.0000 -0.0007 0.0005
53 -0.0003 0.0006 -0.0004 -0.0002 0.0002 -0.0003 -0.0006 0.0004
54 0.0003 0.0010 -0.0003 0.0000 0.0004 0.0000 -0.0004 0.0008
55 -0.0018 -0.0010 -0.0001 -0.0003 -0.0004 -0.0000 -0.0001 -0.0005
56 0.0002 0.0007 -0.0003 0.0002 0.0004 -0.0003 -0.0004 0.0008
57 -0.0001 0.0007 -0.0003 0.0000 0.0005 0.0000 -0.0005 0.0007
58 -0.0015 -0.0001 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0001
59 -0.0001 -0.0016 0.0006 -0.0000 -0.0007 -0.0001 0.0001 -0.0007
60 0.0001 0.0007 -0.0014 0.0000 -0.0003 -0.0003 -0.0007 0.0010
61 -0.0018 0.0008 -0.0000 -0.0002 0.0008 0.0001 -0.0011 0.0009
62 -0.0001 0.0013 0.0002 -0.0002 -0.0000 0.0002 -0.0006 0.0010
63 -0.0001 -0.0009 -0.0003 -0.0000 -0.0001 0.0001 0.0002 -0.0006
64 -0.0123 0.0150 0.0005 -0.0052 0.0035 0.0001 -0.0056 -0.0002
65 -0.0139 0.0069 0.0007 -0.0024 0.0001 0.0000 0.0095 -0.0041
66 -0.0002 -0.0006 0.0002 0.0002 -0.0001 -0.0009 0.0003 0.0003
67 -0.0121 -0.0147 -0.0005 -0.0053 -0.0034 0.0000 0.0001 -0.0020
68 0.0139 0.0067 0.0009 0.0026 0.0001 -0.0001 -0.0037 -0.0018
69 -0.0006 -0.0004 -0.0003 -0.0004 0.0001 -0.0002 -0.0001 -0.0001
33 34 35 36 37 38 39 40
1 -0.0000 -0.0012 -0.0015 0.0001 0.0189 -0.0177 -0.0008 -0.1544
2 0.0001 -0.0002 -0.0001 0.0001 -0.0240 -0.0140 -0.0044 -0.0439
3 0.0002 -0.0003 -0.0002 0.0002 -0.0024 0.0012 0.0009 -0.0080
4 0.0001 0.0011 -0.0002 -0.0001 -0.0024 0.0000 -0.0018 0.0001
5 0.0002 -0.0006 -0.0012 0.0002 -0.0025 0.0012 -0.0025 -0.0091
6 0.0002 0.0005 0.0006 0.0002 0.0010 -0.0014 0.0007 -0.0099
7 -0.0001 0.0016 -0.0005 0.0001 -0.0047 0.0013 0.0017 0.0019
8 -0.0002 -0.0011 -0.0025 -0.0002 -0.0054 0.0007 0.0020 -0.0111
9 0.0001 0.0004 0.0008 0.0001 0.0020 0.0006 0.0004 0.0081
10 -0.0001 -0.0010 -0.0052 0.0000 0.0055 -0.0109 -0.0006 -0.0292
11 0.0000 -0.0029 -0.0035 0.0001 0.0039 -0.0080 -0.0000 -0.0095
12 0.0008 0.0001 0.0002 0.0006 -0.0003 0.0001 -0.0004 -0.0020
13 0.0000 0.0021 0.0037 -0.0001 -0.0088 0.0103 0.0002 -0.0015
14 0.0000 0.0012 0.0007 0.0000 -0.0059 0.0095 0.0002 0.0031
15 -0.0001 -0.0003 -0.0004 -0.0009 0.0009 -0.0012 -0.0003 -0.0004
16 0.0000 -0.0007 -0.0023 0.0000 -0.0019 -0.0040 -0.0001 -0.0032
17 0.0001 -0.0024 -0.0013 0.0001 -0.0009 0.0012 -0.0000 -0.0003
18 0.0002 0.0001 0.0001 -0.0000 -0.0002 0.0003 0.0004 0.0001
19 -0.0000 -0.0003 -0.0018 0.0000 -0.0008 -0.0024 0.0001 -0.0021
20 0.0000 -0.0026 -0.0019 0.0001 0.0013 -0.0047 -0.0003 -0.0034
21 0.0000 0.0003 0.0002 0.0000 -0.0001 0.0004 0.0005 0.0006
22 0.0001 0.0036 0.0048 0.0001 -0.0525 0.0026 0.0008 0.0068
23 0.0002 -0.0048 -0.0059 0.0002 -0.0001 0.0352 0.0007 0.0113
24 0.0000 0.0001 0.0000 0.0069 -0.0010 0.0002 0.0044 -0.0001
25 -0.0004 -0.0151 -0.0592 0.0007 -0.2918 0.0754 -0.0110 -0.0101
26 0.0001 -0.0334 -0.0444 0.0005 0.0987 -0.1555 0.0045 0.0431
27 0.0104 0.0005 0.0011 0.0106 -0.0077 0.0023 -0.0589 0.0001
28 0.0004 -0.3798 -0.1656 0.0041 0.0142 0.0322 0.0003 -0.0097
29 0.0003 -0.1643 -0.2390 0.0034 0.0261 -0.0367 0.0004 -0.0060
30 -0.0933 0.0045 0.0030 -0.0937 -0.0001 0.0018 -0.0063 0.0001
31 -0.0013 -0.1253 0.0183 0.0012 0.0018 0.0075 -0.0002 -0.0004
32 -0.0010 -0.0170 0.0421 -0.0001 -0.0042 -0.0079 0.0000 0.0060
33 0.0449 0.0016 -0.0002 0.0318 -0.0001 -0.0000 0.0062 -0.0001
34 0.0016 0.5133 0.2038 -0.0064 -0.0026 0.0077 -0.0003 0.0050
35 -0.0002 0.2038 0.2489 -0.0034 -0.0023 -0.0007 0.0007 0.0008
36 0.0318 -0.0064 -0.0034 0.0415 0.0000 0.0002 0.0001 -0.0000
37 -0.0001 -0.0026 -0.0023 0.0000 0.7195 0.0068 0.0257 -0.1112
38 -0.0000 0.0077 -0.0007 0.0002 0.0068 0.7890 0.0074 -0.0163
39 0.0062 -0.0003 0.0007 0.0001 0.0257 0.0074 0.1578 -0.0051
40 -0.0001 0.0050 0.0008 -0.0000 -0.1112 -0.0163 -0.0051 0.5096
41 0.0003 -0.0033 -0.0063 0.0002 -0.0197 -0.4481 -0.0034 0.0353
42 0.0006 0.0002 -0.0001 0.0008 -0.0047 -0.0080 -0.0582 0.0286
43 0.0002 -0.0047 -0.0050 0.0001 -0.0184 0.0505 0.0033 -0.1441
44 0.0000 -0.0010 -0.0005 -0.0000 0.0473 -0.0323 0.0009 0.0160
45 -0.0008 -0.0005 -0.0003 -0.0001 -0.0003 0.0038 -0.0036 -0.0065
46 -0.0000 0.0004 0.0013 0.0000 -0.0062 -0.0015 -0.0005 -0.0031
47 0.0001 0.0015 -0.0024 0.0002 0.0080 0.0035 -0.0007 0.0211
48 0.0001 0.0004 -0.0003 0.0000 0.0008 -0.0002 0.0058 0.0016
49 -0.0000 0.0009 0.0033 -0.0000 -0.0062 -0.0054 -0.0024 -0.0658
50 0.0001 0.0007 -0.0018 0.0002 0.0059 -0.0074 0.0018 0.0004
51 -0.0000 0.0002 0.0005 0.0002 -0.0007 -0.0011 0.0005 -0.0104
52 -0.0000 -0.0001 0.0003 -0.0001 -0.0001 0.0006 0.0000 0.0003
53 -0.0002 0.0004 0.0007 -0.0002 -0.0006 0.0013 -0.0003 0.0028
54 0.0000 0.0006 0.0009 0.0000 -0.0006 0.0015 -0.0006 0.0030
55 0.0000 -0.0009 -0.0007 0.0000 -0.0023 -0.0011 -0.0003 -0.0057
56 -0.0002 0.0007 0.0005 -0.0002 0.0010 -0.0007 -0.0004 0.0034
57 0.0000 0.0003 0.0007 0.0000 0.0004 -0.0001 -0.0003 0.0006
58 0.0000 -0.0004 -0.0002 0.0000 -0.0006 -0.0008 0.0002 -0.0014
59 -0.0001 -0.0002 -0.0007 -0.0001 -0.0011 -0.0016 0.0008 -0.0015
60 -0.0002 0.0008 0.0010 -0.0003 -0.0001 -0.0004 -0.0018 0.0017
61 0.0001 -0.0003 0.0006 0.0001 0.0020 -0.0002 -0.0001 0.0015
62 0.0002 0.0006 0.0012 0.0001 -0.0002 0.0022 0.0005 0.0045
63 0.0000 -0.0003 -0.0006 0.0000 0.0002 -0.0012 -0.0007 -0.0029
64 0.0001 0.0002 0.0020 0.0000 0.0021 -0.0033 0.0003 0.0009
65 -0.0002 0.0036 -0.0019 -0.0000 -0.0024 -0.0041 0.0000 -0.0020
66 -0.0000 0.0002 -0.0002 0.0016 0.0002 0.0001 0.0033 0.0000
67 -0.0001 -0.0056 0.0003 -0.0001 -0.2704 -0.1277 -0.0125 0.0025
68 0.0000 -0.0094 -0.0040 -0.0003 -0.1256 -0.1280 -0.0081 -0.0237
69 0.0016 -0.0003 0.0006 0.0000 -0.0129 -0.0074 -0.0434 -0.0002
41 42 43 44 45 46 47 48
1 -0.0293 -0.0158 -0.0230 -0.0172 -0.0024 -0.0011 0.0012 -0.0005
2 -0.1246 -0.0147 0.0077 0.0290 0.0038 0.0003 -0.0065 -0.0002
3 -0.0130 -0.0665 -0.0016 -0.0010 -0.0021 -0.0003 0.0008 -0.0029
4 -0.0185 -0.0266 0.0054 -0.0024 -0.0024 -0.0044 0.0011 -0.0046
5 -0.0132 -0.0199 0.0022 0.0034 0.0003 -0.0032 0.0006 -0.0024
6 -0.0085 -0.0030 0.0012 0.0022 0.0005 -0.0043 -0.0026 -0.0010
7 -0.0277 0.0260 0.0078 0.0022 0.0030 -0.0080 -0.0014 0.0055
8 -0.0217 0.0248 0.0083 -0.0023 -0.0004 -0.0028 0.0058 0.0000
9 0.0075 0.0012 -0.0038 -0.0011 0.0008 0.0039 0.0002 0.0017
10 0.0104 0.0026 0.0017 -0.0028 0.0004 -0.0021 0.0022 0.0004
11 0.0228 0.0006 -0.0004 -0.0056 -0.0006 -0.0002 0.0003 -0.0003
12 -0.0006 0.0001 -0.0010 -0.0007 0.0011 -0.0001 -0.0002 0.0002
13 0.0014 0.0010 -0.0072 0.0032 -0.0006 0.0003 -0.0009 -0.0001
14 -0.0053 -0.0012 -0.0034 0.0065 -0.0000 0.0010 -0.0023 -0.0002
15 0.0002 0.0014 0.0007 -0.0004 -0.0016 -0.0001 0.0002 0.0001
16 0.0026 0.0004 0.0028 -0.0012 0.0002 -0.0020 0.0006 0.0000
17 0.0029 -0.0000 -0.0006 -0.0005 -0.0002 0.0005 0.0014 0.0002
18 -0.0005 0.0001 -0.0002 0.0002 0.0004 0.0001 -0.0001 0.0001
19 -0.0007 -0.0001 0.0026 -0.0003 0.0000 -0.0018 0.0008 0.0001
20 0.0029 -0.0006 0.0031 -0.0026 -0.0002 -0.0009 0.0019 0.0000
21 -0.0005 0.0005 -0.0004 0.0004 0.0001 -0.0000 -0.0003 0.0003
22 -0.0069 0.0005 -0.0072 0.0051 -0.0004 -0.0003 -0.0007 -0.0000
23 -0.0066 0.0000 -0.0125 0.0076 -0.0003 0.0029 -0.0041 -0.0005
24 0.0005 -0.0008 0.0006 -0.0000 -0.0006 -0.0000 0.0000 0.0003
25 0.0350 -0.0000 0.0205 -0.0089 0.0005 -0.0010 0.0035 0.0001
26 -0.0358 0.0020 -0.0178 -0.0044 -0.0015 0.0037 -0.0033 -0.0001
27 0.0002 0.0050 -0.0002 -0.0003 0.0066 -0.0001 0.0008 0.0003
28 0.0039 -0.0008 0.0063 0.0027 0.0008 -0.0011 0.0006 -0.0001
29 0.0129 -0.0002 0.0168 -0.0045 0.0012 -0.0016 0.0020 -0.0001
30 -0.0009 0.0028 -0.0009 0.0000 0.0030 0.0000 0.0002 -0.0007
31 0.0039 -0.0001 0.0030 -0.0007 -0.0001 -0.0001 0.0023 0.0004
32 -0.0051 0.0003 -0.0058 0.0001 -0.0003 0.0017 -0.0025 -0.0003
33 0.0003 0.0006 0.0002 0.0000 -0.0008 -0.0000 0.0001 0.0001
34 -0.0033 0.0002 -0.0047 -0.0010 -0.0005 0.0004 0.0015 0.0004
35 -0.0063 -0.0001 -0.0050 -0.0005 -0.0003 0.0013 -0.0024 -0.0003
36 0.0002 0.0008 0.0001 -0.0000 -0.0001 0.0000 0.0002 0.0000
37 -0.0197 -0.0047 -0.0184 0.0473 -0.0003 -0.0062 0.0080 0.0008
38 -0.4481 -0.0080 0.0505 -0.0323 0.0038 -0.0015 0.0035 -0.0002
39 -0.0034 -0.0582 0.0033 0.0009 -0.0036 -0.0005 -0.0007 0.0058
40 0.0353 0.0286 -0.1441 0.0160 -0.0065 -0.0031 0.0211 0.0016
41 0.7849 0.0230 -0.0138 -0.1032 -0.0030 0.0515 -0.0529 -0.0056
42 0.0230 0.1675 -0.0047 0.0001 -0.0719 0.0080 -0.0088 0.0108
43 -0.0138 -0.0047 0.6726 0.0576 0.0692 -0.1420 0.0631 0.0084
44 -0.1032 0.0001 0.0576 0.8447 0.1212 0.0615 -0.4970 -0.0739
45 -0.0030 -0.0719 0.0692 0.1212 0.2939 0.0067 -0.0756 -0.1076
46 0.0515 0.0080 -0.1420 0.0615 0.0067 0.1408 -0.0258 0.0076
47 -0.0529 -0.0088 0.0631 -0.4970 -0.0756 -0.0258 0.6353 0.1179
48 -0.0056 0.0108 0.0084 -0.0739 -0.1076 0.0076 0.1179 0.0727
49 -0.0216 -0.0150 -0.3811 -0.1530 -0.0679 0.0180 -0.0469 -0.0133
50 0.0135 0.0009 -0.1565 -0.2289 -0.0470 -0.0815 -0.0949 -0.0378
51 -0.0015 0.0083 -0.0698 -0.0452 -0.1138 -0.0191 -0.0334 0.0228
52 0.0023 0.0018 -0.0001 0.0002 0.0001 -0.0003 0.0011 0.0011
53 0.0002 -0.0003 0.0012 -0.0015 -0.0005 0.0003 -0.0009 -0.0002
54 -0.0003 -0.0032 0.0008 -0.0010 -0.0003 -0.0008 -0.0009 -0.0007
55 0.0005 -0.0005 -0.0020 -0.0023 -0.0003 -0.0041 0.0092 0.0041
56 -0.0011 -0.0001 -0.0016 -0.0038 -0.0031 -0.0011 -0.0035 -0.0019
57 0.0003 -0.0005 -0.0012 -0.0044 -0.0010 -0.0020 0.0023 -0.0013
58 -0.0000 0.0006 -0.0014 0.0000 -0.0008 -0.0013 0.0018 0.0004
59 -0.0015 0.0011 -0.0007 0.0004 0.0002 -0.0010 -0.0020 -0.0011
60 0.0022 -0.0016 -0.0012 0.0006 -0.0015 -0.0009 0.0007 -0.0009
61 0.0050 -0.0029 0.0002 -0.0016 0.0000 0.0002 0.0007 -0.0003
62 -0.0001 0.0008 0.0010 -0.0012 0.0005 0.0006 -0.0017 0.0002
63 -0.0002 -0.0042 -0.0005 0.0009 -0.0007 0.0000 0.0002 -0.0011
64 -0.0034 -0.0000 0.0004 -0.0007 -0.0000 0.0007 -0.0019 -0.0003
65 -0.0022 -0.0000 -0.0009 -0.0003 -0.0001 -0.0008 -0.0002 -0.0001
66 0.0003 0.0009 0.0001 0.0001 0.0005 0.0001 0.0001 0.0003
67 0.0048 0.0005 -0.0021 0.0010 0.0008 -0.0040 -0.0019 -0.0011
68 -0.0079 -0.0013 -0.0046 -0.0042 -0.0010 -0.0002 0.0027 0.0009
69 -0.0018 0.0015 -0.0003 0.0002 -0.0031 -0.0003 -0.0014 0.0018
49 50 51 52 53 54 55 56
1 -0.0033 0.0014 -0.0005 -0.0023 -0.0125 -0.0236 -0.0025 0.0121
2 0.0087 -0.0033 0.0007 0.0023 -0.0093 -0.0129 -0.0045 -0.0101
3 -0.0023 -0.0007 0.0038 0.0035 0.0035 -0.0041 -0.0046 0.0043
4 -0.0030 -0.0012 -0.0008 -0.2496 -0.1180 -0.0172 -0.2204 0.1350
5 -0.0017 -0.0006 0.0004 -0.1166 -0.1213 -0.0078 0.1340 -0.1600
6 -0.0010 -0.0018 0.0008 -0.0142 -0.0065 -0.0503 0.0064 -0.0020
7 -0.0043 -0.0036 -0.0014 -0.0011 -0.0013 -0.0001 -0.0014 0.0019
8 -0.0030 0.0022 -0.0012 -0.0018 -0.0026 0.0017 0.0022 -0.0029
9 0.0024 0.0008 0.0021 0.0000 0.0020 -0.0025 -0.0014 0.0020
10 -0.0020 0.0007 -0.0005 -0.0053 -0.0032 -0.0006 0.0005 -0.0028
11 -0.0022 0.0010 -0.0002 -0.0007 -0.0009 0.0009 -0.0030 0.0003
12 -0.0000 -0.0001 0.0002 0.0002 0.0002 -0.0005 -0.0022 -0.0000
13 0.0005 -0.0000 -0.0000 -0.0016 0.0016 0.0020 0.0005 -0.0012
14 0.0009 -0.0006 0.0001 0.0011 -0.0024 -0.0050 0.0000 -0.0014
15 -0.0001 0.0000 0.0004 -0.0001 -0.0026 -0.0004 -0.0006 -0.0003
16 -0.0027 -0.0002 -0.0006 -0.0015 0.0006 -0.0015 0.0009 -0.0011
17 0.0003 0.0012 0.0002 -0.0016 -0.0013 0.0017 -0.0007 0.0003
18 0.0001 -0.0000 -0.0001 0.0002 -0.0009 -0.0007 0.0002 -0.0003
19 -0.0025 -0.0007 -0.0006 -0.0037 0.0008 0.0015 -0.0001 -0.0004
20 -0.0003 0.0012 0.0001 -0.0069 -0.0032 0.0034 -0.0007 -0.0010
21 0.0001 -0.0002 0.0001 -0.0018 -0.0025 -0.0009 -0.0014 0.0001
22 -0.0019 0.0007 -0.0005 -0.0017 -0.0009 -0.0004 0.0002 0.0005
23 0.0026 -0.0004 0.0003 0.0011 -0.0010 -0.0002 -0.0007 0.0014
24 0.0001 -0.0000 0.0001 -0.0001 -0.0004 -0.0002 -0.0002 -0.0003
25 -0.0047 0.0008 -0.0008 -0.0018 -0.0003 0.0003 -0.0018 0.0002
26 0.0041 0.0020 0.0007 0.0005 0.0006 0.0010 -0.0010 0.0007
27 0.0000 0.0001 0.0008 -0.0000 -0.0004 -0.0003 -0.0001 -0.0003
28 -0.0022 -0.0003 -0.0003 -0.0003 -0.0002 0.0000 -0.0003 0.0002
29 -0.0032 -0.0005 -0.0004 0.0005 0.0002 0.0004 -0.0004 0.0004
30 0.0002 0.0002 -0.0001 -0.0000 -0.0003 0.0000 -0.0000 -0.0003
31 -0.0004 0.0026 0.0001 -0.0007 -0.0006 -0.0004 -0.0001 -0.0004
32 0.0028 -0.0014 0.0004 0.0005 0.0004 0.0008 -0.0005 0.0008
33 -0.0000 0.0001 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0002
34 0.0009 0.0007 0.0002 -0.0001 0.0004 0.0006 -0.0009 0.0007
35 0.0033 -0.0018 0.0005 0.0003 0.0007 0.0009 -0.0007 0.0005
36 -0.0000 0.0002 0.0002 -0.0001 -0.0002 0.0000 0.0000 -0.0002
37 -0.0062 0.0059 -0.0007 -0.0001 -0.0006 -0.0006 -0.0023 0.0010
38 -0.0054 -0.0074 -0.0011 0.0006 0.0013 0.0015 -0.0011 -0.0007
39 -0.0024 0.0018 0.0005 0.0000 -0.0003 -0.0006 -0.0003 -0.0004
40 -0.0658 0.0004 -0.0104 0.0003 0.0028 0.0030 -0.0057 0.0034
41 -0.0216 0.0135 -0.0015 0.0023 0.0002 -0.0003 0.0005 -0.0011
42 -0.0150 0.0009 0.0083 0.0018 -0.0003 -0.0032 -0.0005 -0.0001
43 -0.3811 -0.1565 -0.0698 -0.0001 0.0012 0.0008 -0.0020 -0.0016
44 -0.1530 -0.2289 -0.0452 0.0002 -0.0015 -0.0010 -0.0023 -0.0038
45 -0.0679 -0.0470 -0.1138 0.0001 -0.0005 -0.0003 -0.0003 -0.0031
46 0.0180 -0.0815 -0.0191 -0.0003 0.0003 -0.0008 -0.0041 -0.0011
47 -0.0469 -0.0949 -0.0334 0.0011 -0.0009 -0.0009 0.0092 -0.0035
48 -0.0133 -0.0378 0.0228 0.0011 -0.0002 -0.0007 0.0041 -0.0019
49 0.4406 0.2233 0.0985 0.0005 0.0009 0.0005 0.0001 -0.0001
50 0.2233 0.3158 0.0814 0.0006 0.0003 -0.0003 0.0044 -0.0010
51 0.0985 0.0814 0.0758 -0.0000 0.0000 0.0002 0.0006 -0.0011
52 0.0005 0.0006 -0.0000 0.2652 0.1313 0.0191 -0.0124 -0.0157
53 0.0009 0.0003 0.0000 0.1313 0.1303 0.0147 0.0176 0.0079
54 0.0005 -0.0003 0.0002 0.0191 0.0147 0.0569 0.0009 0.0009
55 0.0001 0.0044 0.0006 -0.0124 0.0176 0.0009 0.2336 -0.1497
56 -0.0001 -0.0010 -0.0011 -0.0157 0.0079 0.0009 -0.1497 0.1710
57 0.0010 0.0016 0.0007 -0.0009 0.0016 -0.0055 -0.0109 0.0102
58 -0.0008 0.0001 -0.0004 -0.0015 -0.0135 0.0191 0.0005 0.0122
59 -0.0009 -0.0006 -0.0002 0.0041 -0.0106 0.0097 -0.0062 -0.0119
60 0.0007 0.0002 -0.0003 -0.0014 -0.0043 0.0004 0.0007 -0.0040
61 0.0015 0.0009 0.0009 -0.0011 -0.0014 -0.0001 -0.0006 -0.0006
62 0.0014 -0.0001 0.0006 -0.0012 -0.0006 0.0000 0.0007 -0.0009
63 -0.0009 -0.0002 -0.0005 -0.0002 -0.0001 -0.0008 -0.0005 0.0003
64 0.0018 -0.0001 0.0004 -0.0005 -0.0004 -0.0003 0.0001 -0.0004
65 -0.0010 -0.0007 -0.0003 0.0001 0.0002 0.0003 -0.0005 0.0004
66 -0.0002 0.0002 0.0003 -0.0000 -0.0002 0.0000 0.0001 -0.0000
67 -0.0110 -0.0067 -0.0013 0.0001 0.0004 0.0004 -0.0004 0.0004
68 0.0018 -0.0023 0.0002 0.0005 0.0003 0.0003 -0.0001 0.0002
69 -0.0015 0.0007 -0.0001 -0.0001 -0.0000 0.0002 -0.0000 -0.0002
57 58 59 60 61 62 63 64
1 0.0219 -0.0057 0.0010 0.0016 -0.0014 -0.0292 0.0288 -0.0004
2 -0.0161 0.0003 0.0060 0.0223 -0.0042 -0.0211 0.0198 -0.0032
3 -0.0036 -0.0007 -0.0144 -0.0196 0.0006 0.0042 -0.0065 -0.0001
4 0.0090 -0.0510 -0.0099 0.0119 -0.0017 -0.0008 0.0006 -0.0004
5 -0.0036 -0.0098 -0.1682 0.1328 -0.0005 -0.0019 -0.0002 -0.0009
6 -0.0490 0.0112 0.1301 -0.1963 -0.0039 -0.0026 0.0008 -0.0014
7 -0.0006 -0.0001 0.0001 0.0004 -0.3615 -0.1629 -0.0413 -0.0006
8 0.0024 -0.0000 -0.0004 -0.0002 -0.1890 -0.1082 -0.0012 -0.0015
9 -0.0018 -0.0005 -0.0046 -0.0055 -0.0109 0.0151 -0.0310 0.0016
10 -0.0024 -0.0011 0.0013 -0.0016 -0.0042 -0.0028 0.0013 0.0022
11 -0.0005 -0.0005 -0.0019 0.0021 -0.0004 -0.0018 -0.0009 -0.0055
12 -0.0034 -0.0004 0.0008 -0.0017 -0.0009 -0.0001 -0.0011 -0.0005
13 -0.0008 -0.0010 0.0010 0.0012 0.0010 0.0067 0.0001 -0.0017
14 -0.0012 -0.0010 0.0003 0.0009 0.0172 -0.0048 0.0059 -0.0007
15 -0.0005 0.0008 -0.0001 -0.0014 -0.0008 0.0036 -0.0007 0.0003
16 -0.0005 -0.0011 0.0010 -0.0010 0.0010 -0.0011 0.0021 -0.0108
17 -0.0000 0.0002 -0.0005 0.0005 -0.0084 -0.0014 -0.0023 0.0073
18 -0.0001 0.0003 0.0003 -0.0008 0.0012 0.0007 0.0002 0.0002
19 0.0005 -0.0009 0.0009 0.0002 -0.0083 -0.0022 0.0005 -0.0040
20 -0.0005 -0.0014 -0.0019 0.0007 -0.0166 -0.0064 -0.0030 0.0017
21 -0.0009 0.0001 -0.0010 -0.0006 0.0058 0.0001 -0.0036 -0.0001
22 0.0006 -0.0005 0.0011 0.0004 -0.0027 -0.0020 0.0005 -0.2713
23 0.0014 0.0007 -0.0016 -0.0002 0.0030 -0.0006 -0.0006 0.1267
24 -0.0007 -0.0000 0.0007 -0.0017 0.0002 0.0002 -0.0004 0.0101
25 -0.0001 -0.0015 -0.0001 0.0001 -0.0018 -0.0001 -0.0001 -0.0123
26 0.0007 -0.0001 -0.0016 0.0007 0.0008 0.0013 -0.0009 0.0150
27 -0.0003 0.0001 0.0006 -0.0014 -0.0000 0.0002 -0.0003 0.0005
28 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0002 -0.0000 -0.0052
29 0.0005 0.0000 -0.0007 -0.0003 0.0008 -0.0000 -0.0001 0.0035
30 0.0000 0.0000 -0.0001 -0.0003 0.0001 0.0002 0.0001 0.0001
31 -0.0005 -0.0003 0.0001 -0.0007 -0.0011 -0.0006 0.0002 -0.0056
32 0.0007 0.0001 -0.0007 0.0010 0.0009 0.0010 -0.0006 -0.0002
33 0.0000 0.0000 -0.0001 -0.0002 0.0001 0.0002 0.0000 0.0001
34 0.0003 -0.0004 -0.0002 0.0008 -0.0003 0.0006 -0.0003 0.0002
35 0.0007 -0.0002 -0.0007 0.0010 0.0006 0.0012 -0.0006 0.0020
36 0.0000 0.0000 -0.0001 -0.0003 0.0001 0.0001 0.0000 0.0000
37 0.0004 -0.0006 -0.0011 -0.0001 0.0020 -0.0002 0.0002 0.0021
38 -0.0001 -0.0008 -0.0016 -0.0004 -0.0002 0.0022 -0.0012 -0.0033
39 -0.0003 0.0002 0.0008 -0.0018 -0.0001 0.0005 -0.0007 0.0003
40 0.0006 -0.0014 -0.0015 0.0017 0.0015 0.0045 -0.0029 0.0009
41 0.0003 -0.0000 -0.0015 0.0022 0.0050 -0.0001 -0.0002 -0.0034
42 -0.0005 0.0006 0.0011 -0.0016 -0.0029 0.0008 -0.0042 -0.0000
43 -0.0012 -0.0014 -0.0007 -0.0012 0.0002 0.0010 -0.0005 0.0004
44 -0.0044 0.0000 0.0004 0.0006 -0.0016 -0.0012 0.0009 -0.0007
45 -0.0010 -0.0008 0.0002 -0.0015 0.0000 0.0005 -0.0007 -0.0000
46 -0.0020 -0.0013 -0.0010 -0.0009 0.0002 0.0006 0.0000 0.0007
47 0.0023 0.0018 -0.0020 0.0007 0.0007 -0.0017 0.0002 -0.0019
48 -0.0013 0.0004 -0.0011 -0.0009 -0.0003 0.0002 -0.0011 -0.0003
49 0.0010 -0.0008 -0.0009 0.0007 0.0015 0.0014 -0.0009 0.0018
50 0.0016 0.0001 -0.0006 0.0002 0.0009 -0.0001 -0.0002 -0.0001
51 0.0007 -0.0004 -0.0002 -0.0003 0.0009 0.0006 -0.0005 0.0004
52 -0.0009 -0.0015 0.0041 -0.0014 -0.0011 -0.0012 -0.0002 -0.0005
53 0.0016 -0.0135 -0.0106 -0.0043 -0.0014 -0.0006 -0.0001 -0.0004
54 -0.0055 0.0191 0.0097 0.0004 -0.0001 0.0000 -0.0008 -0.0003
55 -0.0109 0.0005 -0.0062 0.0007 -0.0006 0.0007 -0.0005 0.0001
56 0.0102 0.0122 -0.0119 -0.0040 -0.0006 -0.0009 0.0003 -0.0004
57 0.0546 -0.0177 0.0123 -0.0001 0.0002 -0.0003 0.0003 -0.0003
58 -0.0177 0.0518 0.0117 -0.0125 -0.0005 -0.0002 -0.0005 -0.0002
59 0.0123 0.0117 0.1761 -0.1426 -0.0003 -0.0005 -0.0006 -0.0001
60 -0.0001 -0.0125 -0.1426 0.2151 -0.0019 -0.0011 0.0008 -0.0004
61 0.0002 -0.0005 -0.0003 -0.0019 0.3571 0.1932 0.0057 -0.0002
62 -0.0003 -0.0002 -0.0005 -0.0011 0.1932 0.1426 -0.0253 -0.0002
63 0.0003 -0.0005 -0.0006 0.0008 0.0057 -0.0253 0.0498 0.0002
64 -0.0003 -0.0002 -0.0001 -0.0004 -0.0002 -0.0002 0.0002 0.2890
65 0.0003 -0.0001 -0.0002 0.0005 0.0006 0.0003 -0.0001 -0.1384
66 0.0002 0.0001 0.0000 -0.0002 0.0002 0.0003 0.0002 -0.0109
67 0.0003 -0.0002 0.0000 0.0004 0.0002 0.0004 -0.0002 0.0013
68 0.0003 0.0001 -0.0002 0.0005 0.0005 0.0003 -0.0001 0.0005
69 0.0000 -0.0001 0.0001 -0.0003 0.0002 0.0000 0.0002 0.0001
65 66 67 68 69
1 -0.0053 -0.0006 -0.0004 0.0052 0.0005
2 0.0011 -0.0000 0.0033 0.0011 0.0001
3 0.0003 0.0043 0.0003 0.0003 0.0047
4 -0.0006 -0.0001 -0.0003 0.0007 0.0003
5 0.0005 -0.0004 0.0010 0.0005 -0.0004
6 0.0019 0.0002 0.0014 0.0018 0.0002
7 -0.0009 0.0001 -0.0004 0.0006 -0.0004
8 -0.0000 -0.0002 0.0014 0.0003 0.0003
9 -0.0011 0.0009 -0.0015 -0.0014 0.0008
10 0.0232 0.0009 0.0009 0.0019 -0.0000
11 -0.0076 -0.0012 0.0034 -0.0023 0.0004
12 -0.0010 0.0010 0.0000 -0.0000 0.0010
13 0.0049 -0.0004 0.0002 0.0010 -0.0001
14 -0.0039 -0.0001 0.0006 -0.0003 -0.0000
15 0.0003 -0.0027 -0.0000 -0.0001 0.0005
16 -0.0018 0.0000 0.0020 0.0010 0.0002
17 -0.0019 -0.0005 0.0000 -0.0008 0.0001
18 0.0001 0.0002 -0.0000 -0.0000 0.0003
19 -0.0002 0.0002 0.0006 0.0009 0.0002
20 0.0027 0.0005 0.0020 -0.0003 0.0001
21 -0.0005 0.0023 -0.0003 -0.0001 0.0000
22 0.1252 0.0107 0.0020 0.0025 -0.0003
23 -0.1270 -0.0049 0.0030 -0.0041 0.0002
24 -0.0054 -0.0434 -0.0003 0.0000 0.0029
25 -0.0139 -0.0002 -0.0121 0.0139 -0.0006
26 0.0069 -0.0006 -0.0147 0.0067 -0.0004
27 0.0007 0.0002 -0.0005 0.0009 -0.0003
28 -0.0024 0.0002 -0.0053 0.0026 -0.0004
29 0.0001 -0.0001 -0.0034 0.0001 0.0001
30 0.0000 -0.0009 0.0000 -0.0001 -0.0002
31 0.0095 0.0003 0.0001 -0.0037 -0.0001
32 -0.0041 0.0003 -0.0020 -0.0018 -0.0001
33 -0.0002 -0.0000 -0.0001 0.0000 0.0016
34 0.0036 0.0002 -0.0056 -0.0094 -0.0003
35 -0.0019 -0.0002 0.0003 -0.0040 0.0006
36 -0.0000 0.0016 -0.0001 -0.0003 0.0000
37 -0.0024 0.0002 -0.2704 -0.1256 -0.0129
38 -0.0041 0.0001 -0.1277 -0.1280 -0.0074
39 0.0000 0.0033 -0.0125 -0.0081 -0.0434
40 -0.0020 0.0000 0.0025 -0.0237 -0.0002
41 -0.0022 0.0003 0.0048 -0.0079 -0.0018
42 -0.0000 0.0009 0.0005 -0.0013 0.0015
43 -0.0009 0.0001 -0.0021 -0.0046 -0.0003
44 -0.0003 0.0001 0.0010 -0.0042 0.0002
45 -0.0001 0.0005 0.0008 -0.0010 -0.0031
46 -0.0008 0.0001 -0.0040 -0.0002 -0.0003
47 -0.0002 0.0001 -0.0019 0.0027 -0.0014
48 -0.0001 0.0003 -0.0011 0.0009 0.0018
49 -0.0010 -0.0002 -0.0110 0.0018 -0.0015
50 -0.0007 0.0002 -0.0067 -0.0023 0.0007
51 -0.0003 0.0003 -0.0013 0.0002 -0.0001
52 0.0001 -0.0000 0.0001 0.0005 -0.0001
53 0.0002 -0.0002 0.0004 0.0003 -0.0000
54 0.0003 0.0000 0.0004 0.0003 0.0002
55 -0.0005 0.0001 -0.0004 -0.0001 -0.0000
56 0.0004 -0.0000 0.0004 0.0002 -0.0002
57 0.0003 0.0002 0.0003 0.0003 0.0000
58 -0.0001 0.0001 -0.0002 0.0001 -0.0001
59 -0.0002 0.0000 0.0000 -0.0002 0.0001
60 0.0005 -0.0002 0.0004 0.0005 -0.0003
61 0.0006 0.0002 0.0002 0.0005 0.0002
62 0.0003 0.0003 0.0004 0.0003 0.0000
63 -0.0001 0.0002 -0.0002 -0.0001 0.0002
64 -0.1384 -0.0109 0.0013 0.0005 0.0001
65 0.1346 0.0058 -0.0005 0.0000 -0.0001
66 0.0058 0.0362 -0.0001 -0.0001 0.0006
67 -0.0005 -0.0001 0.2888 0.1386 0.0133
68 0.0000 -0.0001 0.1386 0.1359 0.0092
69 -0.0001 0.0006 0.0133 0.0092 0.0366
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1143 [ 0.5492]
d_dipole_x/ = 0.0013 [ 0.0065]
d_dipole_x/ = 0.0144 [ 0.0693]
d_dipole_x/ = -0.1247 [ -0.5991]
d_dipole_x/ = 0.0210 [ 0.1009]
d_dipole_x/ = 0.0053 [ 0.0253]
d_dipole_x/ = -0.5542 [ -2.6621]
d_dipole_x/ = -0.0415 [ -0.1995]
d_dipole_x/ = 0.0606 [ 0.2910]
d_dipole_x/ = -0.5319 [ -2.5550]
d_dipole_x/ = -0.7544 [ -3.6234]
d_dipole_x/ = 0.0568 [ 0.2727]
d_dipole_x/ = 2.5543 [ 12.2686]
d_dipole_x/ = 0.1367 [ 0.6568]
d_dipole_x/ = -0.0187 [ -0.0897]
d_dipole_x/ = -1.3484 [ -6.4767]
d_dipole_x/ = 0.2823 [ 1.3561]
d_dipole_x/ = -0.0104 [ -0.0502]
d_dipole_x/ = -0.6963 [ -3.3443]
d_dipole_x/ = -0.1422 [ -0.6829]
d_dipole_x/ = 0.0060 [ 0.0286]
d_dipole_x/ = 0.2553 [ 1.2261]
d_dipole_x/ = 0.9087 [ 4.3647]
d_dipole_x/ = -0.0189 [ -0.0910]
d_dipole_x/ = -0.9853 [ -4.7326]
d_dipole_x/ = -0.1080 [ -0.5189]
d_dipole_x/ = 0.0026 [ 0.0125]
d_dipole_x/ = 1.4331 [ 6.8835]
d_dipole_x/ = 0.1172 [ 0.5630]
d_dipole_x/ = -0.0031 [ -0.0149]
d_dipole_x/ = -0.9312 [ -4.4726]
d_dipole_x/ = 0.3521 [ 1.6910]
d_dipole_x/ = 0.0002 [ 0.0008]
d_dipole_x/ = -0.9618 [ -4.6198]
d_dipole_x/ = -0.3837 [ -1.8430]
d_dipole_x/ = 0.0128 [ 0.0614]
d_dipole_x/ = 0.2566 [ 1.2325]
d_dipole_x/ = -0.8125 [ -3.9028]
d_dipole_x/ = -0.0437 [ -0.2098]
d_dipole_x/ = -0.3787 [ -1.8188]
d_dipole_x/ = 0.6933 [ 3.3302]
d_dipole_x/ = -0.0468 [ -0.2250]
d_dipole_x/ = 2.2583 [ 10.8470]
d_dipole_x/ = -0.1437 [ -0.6903]
d_dipole_x/ = 0.2339 [ 1.1236]
d_dipole_x/ = -0.6238 [ -2.9963]
d_dipole_x/ = 0.1312 [ 0.6303]
d_dipole_x/ = -0.0812 [ -0.3901]
d_dipole_x/ = -1.2038 [ -5.7819]
d_dipole_x/ = -0.1914 [ -0.9194]
d_dipole_x/ = -0.2023 [ -0.9719]
d_dipole_x/ = -0.0612 [ -0.2938]
d_dipole_x/ = -0.0302 [ -0.1451]
d_dipole_x/ = -0.0026 [ -0.0123]
d_dipole_x/ = 0.0292 [ 0.1401]
d_dipole_x/ = 0.0261 [ 0.1253]
d_dipole_x/ = 0.0147 [ 0.0705]
d_dipole_x/ = 0.0333 [ 0.1598]
d_dipole_x/ = -0.0076 [ -0.0366]
d_dipole_x/ = 0.0036 [ 0.0175]
d_dipole_x/ = 0.3496 [ 1.6793]
d_dipole_x/ = 0.0056 [ 0.0270]
d_dipole_x/ = -0.0038 [ -0.0181]
d_dipole_x/ = 0.0987 [ 0.4740]
d_dipole_x/ = 0.0030 [ 0.0142]
d_dipole_x/ = 0.0007 [ 0.0031]
d_dipole_x/ = 0.1115 [ 0.5357]
d_dipole_x/ = -0.0148 [ -0.0710]
d_dipole_x/ = 0.0101 [ 0.0484]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0094 [ 0.0452]
d_dipole_y/ = 0.5708 [ 2.7419]
d_dipole_y/ = -0.1443 [ -0.6931]
d_dipole_y/ = -0.0027 [ -0.0130]
d_dipole_y/ = -0.0914 [ -0.4391]
d_dipole_y/ = -0.0210 [ -0.1008]
d_dipole_y/ = -0.0106 [ -0.0509]
d_dipole_y/ = -0.7340 [ -3.5258]
d_dipole_y/ = 0.2699 [ 1.2966]
d_dipole_y/ = -0.3737 [ -1.7950]
d_dipole_y/ = -0.7426 [ -3.5670]
d_dipole_y/ = 0.0110 [ 0.0528]
d_dipole_y/ = 0.7254 [ 3.4841]
d_dipole_y/ = 1.6878 [ 8.1070]
d_dipole_y/ = -0.1953 [ -0.9383]
d_dipole_y/ = 0.1289 [ 0.6191]
d_dipole_y/ = -0.5884 [ -2.8264]
d_dipole_y/ = 0.0480 [ 0.2306]
d_dipole_y/ = -0.1565 [ -0.7516]
d_dipole_y/ = -1.3096 [ -6.2904]
d_dipole_y/ = 0.1347 [ 0.6471]
d_dipole_y/ = 0.4547 [ 2.1839]
d_dipole_y/ = 0.5778 [ 2.7755]
d_dipole_y/ = -0.0211 [ -0.1012]
d_dipole_y/ = -0.1254 [ -0.6024]
d_dipole_y/ = -1.2162 [ -5.8418]
d_dipole_y/ = 0.0168 [ 0.0807]
d_dipole_y/ = -0.0086 [ -0.0411]
d_dipole_y/ = 3.2147 [ 15.4411]
d_dipole_y/ = -0.0189 [ -0.0907]
d_dipole_y/ = 0.5132 [ 2.4648]
d_dipole_y/ = -1.0083 [ -4.8431]
d_dipole_y/ = 0.0078 [ 0.0374]
d_dipole_y/ = -0.4960 [ -2.3825]
d_dipole_y/ = -0.9876 [ -4.7436]
d_dipole_y/ = 0.0172 [ 0.0826]
d_dipole_y/ = -0.3813 [ -1.8317]
d_dipole_y/ = 0.4116 [ 1.9769]
d_dipole_y/ = 0.0253 [ 0.1217]
d_dipole_y/ = 0.2782 [ 1.3362]
d_dipole_y/ = -0.5699 [ -2.7372]
d_dipole_y/ = -0.0441 [ -0.2117]
d_dipole_y/ = -0.5181 [ -2.4886]
d_dipole_y/ = 1.5670 [ 7.5268]
d_dipole_y/ = 0.2226 [ 1.0692]
d_dipole_y/ = 0.2197 [ 1.0553]
d_dipole_y/ = -1.1418 [ -5.4844]
d_dipole_y/ = -0.1839 [ -0.8832]
d_dipole_y/ = -0.1997 [ -0.9593]
d_dipole_y/ = -0.6575 [ -3.1583]
d_dipole_y/ = -0.1114 [ -0.5351]
d_dipole_y/ = -0.0756 [ -0.3632]
d_dipole_y/ = 0.0484 [ 0.2324]
d_dipole_y/ = 0.0475 [ 0.2280]
d_dipole_y/ = 0.0602 [ 0.2892]
d_dipole_y/ = 0.0483 [ 0.2319]
d_dipole_y/ = 0.0395 [ 0.1896]
d_dipole_y/ = -0.0045 [ -0.0218]
d_dipole_y/ = -0.0562 [ -0.2698]
d_dipole_y/ = 0.0960 [ 0.4613]
d_dipole_y/ = -0.0864 [ -0.4151]
d_dipole_y/ = 0.3318 [ 1.5937]
d_dipole_y/ = -0.0711 [ -0.3416]
d_dipole_y/ = -0.0286 [ -0.1371]
d_dipole_y/ = 0.1148 [ 0.5515]
d_dipole_y/ = -0.0009 [ -0.0042]
d_dipole_y/ = 0.0279 [ 0.1342]
d_dipole_y/ = 0.1218 [ 0.5850]
d_dipole_y/ = -0.0092 [ -0.0441]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0467 [ -0.2244]
d_dipole_z/ = -0.1210 [ -0.5811]
d_dipole_z/ = 0.7898 [ 3.7936]
d_dipole_z/ = 0.0016 [ 0.0077]
d_dipole_z/ = -0.1073 [ -0.5156]
d_dipole_z/ = -0.0864 [ -0.4149]
d_dipole_z/ = 0.0617 [ 0.2962]
d_dipole_z/ = 0.2143 [ 1.0291]
d_dipole_z/ = -0.6639 [ -3.1888]
d_dipole_z/ = -0.0143 [ -0.0688]
d_dipole_z/ = 0.0468 [ 0.2247]
d_dipole_z/ = -0.1344 [ -0.6457]
d_dipole_z/ = -0.0488 [ -0.2344]
d_dipole_z/ = -0.1692 [ -0.8128]
d_dipole_z/ = 0.2290 [ 1.0999]
d_dipole_z/ = -0.0020 [ -0.0098]
d_dipole_z/ = 0.0336 [ 0.1613]
d_dipole_z/ = -0.2004 [ -0.9624]
d_dipole_z/ = 0.0277 [ 0.1331]
d_dipole_z/ = 0.1136 [ 0.5459]
d_dipole_z/ = -0.2444 [ -1.1739]
d_dipole_z/ = 0.0116 [ 0.0556]
d_dipole_z/ = -0.0128 [ -0.0615]
d_dipole_z/ = 0.0660 [ 0.3172]
d_dipole_z/ = 0.0102 [ 0.0490]
d_dipole_z/ = -0.0023 [ -0.0111]
d_dipole_z/ = -0.0661 [ -0.3173]
d_dipole_z/ = -0.0181 [ -0.0867]
d_dipole_z/ = -0.0140 [ -0.0671]
d_dipole_z/ = 0.2108 [ 1.0124]
d_dipole_z/ = 0.0098 [ 0.0469]
d_dipole_z/ = 0.0007 [ 0.0033]
d_dipole_z/ = -0.2154 [ -1.0348]
d_dipole_z/ = 0.0118 [ 0.0567]
d_dipole_z/ = 0.0096 [ 0.0462]
d_dipole_z/ = -0.2142 [ -1.0287]
d_dipole_z/ = -0.0235 [ -0.1128]
d_dipole_z/ = -0.0054 [ -0.0261]
d_dipole_z/ = 0.0563 [ 0.2705]
d_dipole_z/