[CP2K-user] [CP2K:17249] transport calculations
pierre.an...@gmail.com
pierre.andre.cazade at gmail.com
Wed Jun 29 12:14:04 UTC 2022
Dear CP2K users,
I am trying to perform transport calculations. CP2K+OMEN were compiled with
gfortran. When I try to run the provided example "gnr", the calculations
crashes. Please have a look at the attached files.
The support staff on the cluster I am using suspects an error in the input,
which is bizarre as I am running the test case.
Mu goal is to run a large system (2700 atoms), so I would greatly
appreciate any suggestion/advice to do so. I also attach the error messages
I got from this system.
I am using nodes with a large amount of RAM (1.5TB) and a limited number of
MPI threads to avoid running out of memory.
Regards,
Pierre
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**** **** ****** ** PROGRAM STARTED AT 2022-06-27 14:24:16.748
***** ** *** *** ** PROGRAM STARTED ON n341
** **** ****** PROGRAM STARTED BY cazade
***** ** ** ** ** PROGRAM PROCESS ID 81038
**** ** ******* ** PROGRAM STARTED IN /ichec/work/ulphy046b/cazade/nijhuis/
trans-cp2k
CP2K| version string: CP2K version 8.2
CP2K| source code revision number: git:310b7ab
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm spglib lib
CP2K| vori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jun 23 14:59:26 IST 2022
CP2K| Program compiled on login-staff1.kay.ichec.ie
CP2K| Program compiled for kay_gfortran
CP2K| Data directory path /ichec/packages/cp2k/src/cp2k-8.2.0/data
CP2K| Input file name trans.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /ichec/home/users/cazade/src/data/BASIS_
GLOBAL| Potential file name /ichec/home/users/cazade/src/data/GTH_PO
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name input.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name trans
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library SCALAP
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 4
GLOBAL| Number of threads for this process 10
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 1583963896 1583963896 1583963896 1583963896
MEMORY| MemFree 1572193768 1572192256 1572196792 1572194524
MEMORY| Buffers 3164 3164 3164 3164
MEMORY| Cached 598256 598256 598256 598256
MEMORY| Slab 421112 421112 421112 421112
MEMORY| SReclaimable 52244 52244 52244 52244
MEMORY| MemLikelyFree 1572847432 1572845920 1572850456 1572848188
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 39304.681391
CELL_TOP| Vector a [angstrom 23.070 0.000 0.000 |a| = 23.069783
CELL_TOP| Vector b [angstrom 0.000 30.000 0.000 |b| = 30.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 56.791 |c| = 56.791000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Requested initial symmetry: ORTHORHOMBIC
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 39304.681391
CELL| Vector a [angstrom]: 23.070 0.000 0.000 |a| = 23.069783
CELL| Vector b [angstrom]: 0.000 30.000 0.000 |b| = 30.000000
CELL| Vector c [angstrom]: 0.000 0.000 56.791 |c| = 56.791000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Requested initial symmetry: ORTHORHOMBIC
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 39304.681391
CELL_REF| Vector a [angstrom 23.070 0.000 0.000 |a| = 23.069783
CELL_REF| Vector b [angstrom 0.000 30.000 0.000 |b| = 30.000000
CELL_REF| Vector c [angstrom 0.000 0.000 56.791 |c| = 56.791000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Requested initial symmetry: ORTHORHOMBIC
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
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** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 50.20
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 450.0
QS| Multi grid cutoff [a.u.]: 1) grid level 450.0
QS| 2) grid level 150.0
QS| 3) grid level 50.0
QS| 4) grid level 16.7
QS| 5) grid level 5.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 720
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q4
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.605331 0.322515
2.113016 0.213043
0.769911 -0.209686
0.348157 -0.219794
0.128212 -0.022789
1 2 3s 5.605331 0.552234
2.113016 0.082072
0.769911 0.007843
0.348157 0.136893
0.128212 0.074283
1 3 3px 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3py 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3pz 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 4 4px 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4py 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4pz 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 5 4dx2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dxy 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dxz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dy2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dyz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dz2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
Atomic covalent radius [Angstrom]: 0.770
Atomic van der Waals radius [Angstrom]: 1.700
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
2. Atomic kind: H Number of atoms: 780
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.068468 -0.133023
2.680223 -0.177618
0.791502 -0.258419
0.239116 -0.107525
0.082193 -0.014019
1 2 3s 10.068468 0.344673
2.680223 1.819821
0.791502 -0.999069
0.239116 0.017430
0.082193 0.082660
1 3 3px 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3py 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
1 3 3pz 10.068468 0.155326
2.680223 0.367157
0.791502 0.311480
0.239116 0.080105
0.082193 0.033440
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
3. Atomic kind: O Number of atoms: 20
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
4. Atomic kind: S Number of atoms: 20
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.215855 0.308496
1.131471 0.138505
0.410168 -0.373736
0.140587 -0.040370
1 2 3s 2.215855 -0.329528
1.131471 -0.517509
0.410168 0.787368
0.140587 -0.322786
1 3 3px 2.215855 0.420434
1.131471 -0.319283
0.410168 -0.335323
0.140587 -0.030976
1 3 3py 2.215855 0.420434
1.131471 -0.319283
0.410168 -0.335323
0.140587 -0.030976
1 3 3pz 2.215855 0.420434
1.131471 -0.319283
0.410168 -0.335323
0.140587 -0.030976
1 4 4px 2.215855 0.241296
1.131471 -0.170582
0.410168 -0.186977
0.140587 0.153509
1 4 4py 2.215855 0.241296
1.131471 -0.170582
0.410168 -0.186977
0.140587 0.153509
1 4 4pz 2.215855 0.241296
1.131471 -0.170582
0.410168 -0.186977
0.140587 0.153509
1 5 4dx2 2.215855 0.573559
1.131471 0.544926
0.410168 0.228284
0.140587 0.008811
1 5 4dxy 2.215855 0.993434
1.131471 0.943840
0.410168 0.395400
0.140587 0.015260
1 5 4dxz 2.215855 0.993434
1.131471 0.943840
0.410168 0.395400
0.140587 0.015260
1 5 4dy2 2.215855 0.573559
1.131471 0.544926
0.410168 0.228284
0.140587 0.008811
1 5 4dyz 2.215855 0.993434
1.131471 0.943840
0.410168 0.395400
0.140587 0.015260
1 5 4dz2 2.215855 0.573559
1.131471 0.544926
0.410168 0.228284
0.140587 0.008811
Atomic covalent radius [Angstrom]: 1.020
Atomic van der Waals radius [Angstrom]: 1.800
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
5. Atomic kind: Au Number of atoms: 1152
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q11
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.950008 0.074626
1.563057 -0.007898
0.666664 -0.297688
0.251083 0.136809
0.081714 0.088198
1 2 3s 2.950008 0.228793
1.563057 -0.295041
0.666664 0.955676
0.251083 -0.809517
0.081714 0.207484
1 3 3px 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 3 3py 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 3 3pz 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 4 4px 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 4 4py 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 4 4pz 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 5 4dx2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 5 4dxy 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dxz 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dy2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 5 4dyz 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dz2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 6 5dx2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 6 5dxy 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dxz 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dy2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 6 5dyz 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dz2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 7 5fx3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
1 7 5fx2y 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fx2z 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fxy2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fxyz 2.950008 -0.282436
1.563057 -2.415719
0.666664 -0.266304
0.251083 -0.075774
0.081714 0.021853
1 7 5fxz2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fy3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
1 7 5fy2z 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fyz2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fz3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
Atomic covalent radius [Angstrom]: 1.340
Atomic van der Waals radius [Angstrom]: 1.660
GTH Potential information for GTH-PBE-q11
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.436369
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.590000 10.517179
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.543847 5.786811 -2.250680
-2.250680 2.905615
1 0.609173 4.284049 -4.071285
-4.071285 4.817210
2 0.437309 -7.403281 3.010193
3.010193 -3.413238
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 5
- Atoms: 2692
- Shell sets: 2692
- Shells: 14204
- Primitive Cartesian functions: 13440
- Cartesian basis functions: 49100
- Spherical basis functions: 42580
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 1.570000 5.230000 34.620000 4.0000 12.0107
2 1 C 6 2.770000 4.880000 35.260000 4.0000 12.0107
3 1 C 6 3.910000 5.770000 35.180000 4.0000 12.0107
4 1 C 6 3.790000 6.860000 34.340000 4.0000 12.0107
5 1 C 6 2.600000 7.180000 33.740000 4.0000 12.0107
6 1 C 6 0.300000 6.580000 32.860000 4.0000 12.0107
7 1 C 6 -0.920000 6.830000 33.420000 4.0000 12.0107
8 1 C 6 1.500000 6.350000 33.730000 4.0000 12.0107
9 1 C 6 -1.200000 6.850000 34.880000 4.0000 12.0107
10 1 C 6 -1.680000 5.780000 35.660000 4.0000 12.0107
11 1 C 6 -1.910000 5.940000 37.060000 4.0000 12.0107
12 1 C 6 -1.000000 8.070000 35.560000 4.0000 12.0107
13 1 C 6 0.550000 6.500000 31.420000 4.0000 12.0107
14 1 C 6 1.430000 5.580000 30.800000 4.0000 12.0107
15 1 C 6 1.870000 5.770000 29.500000 4.0000 12.0107
16 1 C 6 1.350000 6.820000 28.720000 4.0000 12.0107
17 1 C 6 0.430000 7.630000 29.310000 4.0000 12.0107
18 1 C 6 0.080000 7.570000 30.650000 4.0000 12.0107
19 1 C 6 -2.180000 6.940000 32.590000 4.0000 12.0107
20 1 C 6 -2.540000 5.940000 31.600000 4.0000 12.0107
21 1 C 6 -3.760000 5.950000 30.870000 4.0000 12.0107
22 1 C 6 -4.660000 7.060000 31.220000 4.0000 12.0107
23 1 C 6 -4.360000 8.010000 32.200000 4.0000 12.0107
24 1 C 6 -3.120000 7.950000 32.840000 4.0000 12.0107
25 1 C 6 -1.840000 7.230000 37.690000 4.0000 12.0107
26 1 C 6 -1.410000 8.260000 36.900000 4.0000 12.0107
27 1 C 6 1.450000 6.400000 26.390000 4.0000 12.0107
28 1 C 6 1.290000 7.250000 25.130000 4.0000 12.0107
29 1 C 6 0.960000 6.370000 23.880000 4.0000 12.0107
30 1 C 6 1.190000 7.240000 22.630000 4.0000 12.0107
31 1 C 6 1.130000 6.520000 21.250000 4.0000 12.0107
32 1 C 6 1.340000 7.380000 20.020000 4.0000 12.0107
33 1 C 6 1.590000 6.570000 18.710000 4.0000 12.0107
34 1 C 6 1.800000 7.430000 17.480000 4.0000 12.0107
35 1 C 6 1.560000 6.570000 16.180000 4.0000 12.0107
36 1 C 6 1.590000 7.430000 14.860000 4.0000 12.0107
37 2 H 1 -2.310000 5.130000 37.640000 1.0000 1.0079
38 2 H 1 2.930000 4.020000 35.900000 1.0000 1.0079
39 2 H 1 4.760000 5.460000 35.780000 1.0000 1.0079
40 2 H 1 4.710000 7.420000 34.300000 1.0000 1.0079
41 2 H 1 0.670000 4.640000 34.640000 1.0000 1.0079
42 2 H 1 2.560000 8.080000 33.150000 1.0000 1.0079
43 2 H 1 -1.890000 4.810000 35.230000 1.0000 1.0079
44 2 H 1 1.830000 4.770000 31.390000 1.0000 1.0079
45 2 H 1 2.560000 5.030000 29.150000 1.0000 1.0079
46 2 H 1 0.010000 8.490000 28.820000 1.0000 1.0079
47 2 H 1 -0.580000 8.330000 31.040000 1.0000 1.0079
48 2 H 1 -1.820000 5.200000 31.270000 1.0000 1.0079
49 2 H 1 -5.650000 7.100000 30.780000 1.0000 1.0079
50 2 H 1 -5.040000 8.730000 32.640000 1.0000 1.0079
51 2 H 1 -2.910000 8.740000 33.530000 1.0000 1.0079
52 2 H 1 -1.950000 7.340000 38.750000 1.0000 1.0079
53 2 H 1 -1.130000 9.230000 37.300000 1.0000 1.0079
54 2 H 1 -0.460000 8.880000 35.100000 1.0000 1.0079
55 2 H 1 -3.960000 5.210000 30.110000 1.0000 1.0079
56 2 H 1 0.410000 6.000000 26.480000 1.0000 1.0079
57 2 H 1 2.160000 5.590000 26.130000 1.0000 1.0079
58 2 H 1 0.330000 7.810000 25.220000 1.0000 1.0079
59 2 H 1 2.210000 7.860000 25.020000 1.0000 1.0079
60 2 H 1 -0.070000 5.970000 23.940000 1.0000 1.0079
61 2 H 1 1.680000 5.520000 23.840000 1.0000 1.0079
62 2 H 1 0.410000 8.020000 22.550000 1.0000 1.0079
63 2 H 1 2.190000 7.710000 22.760000 1.0000 1.0079
64 2 H 1 0.090000 6.120000 21.200000 1.0000 1.0079
65 2 H 1 1.730000 5.590000 21.240000 1.0000 1.0079
66 2 H 1 0.430000 8.020000 20.070000 1.0000 1.0079
67 2 H 1 2.240000 8.040000 20.090000 1.0000 1.0079
68 2 H 1 0.760000 5.850000 18.540000 1.0000 1.0079
69 2 H 1 2.540000 6.000000 18.870000 1.0000 1.0079
70 2 H 1 1.060000 8.260000 17.480000 1.0000 1.0079
71 2 H 1 2.750000 7.990000 17.510000 1.0000 1.0079
72 2 H 1 0.560000 6.110000 16.300000 1.0000 1.0079
73 2 H 1 2.350000 5.780000 16.150000 1.0000 1.0079
74 2 H 1 2.600000 7.900000 14.780000 1.0000 1.0079
75 2 H 1 1.650000 6.620000 14.110000 1.0000 1.0079
76 3 O 8 1.950000 7.070000 27.480000 6.0000 15.9994
77 4 S 16 0.240000 8.520000 14.340000 6.0000 32.0650
78 1 C 6 4.630000 10.350000 33.810000 4.0000 12.0107
79 1 C 6 5.990000 10.210000 34.110000 4.0000 12.0107
80 1 C 6 6.940000 11.190000 33.730000 4.0000 12.0107
81 1 C 6 6.490000 12.290000 32.960000 4.0000 12.0107
82 1 C 6 5.090000 12.450000 32.690000 4.0000 12.0107
83 1 C 6 2.750000 11.560000 32.920000 4.0000 12.0107
84 1 C 6 1.850000 11.540000 33.950000 4.0000 12.0107
85 1 C 6 4.180000 11.450000 33.110000 4.0000 12.0107
86 1 C 6 2.340000 11.480000 35.370000 4.0000 12.0107
87 1 C 6 2.160000 10.330000 36.170000 4.0000 12.0107
88 1 C 6 2.610000 10.380000 37.500000 4.0000 12.0107
89 1 C 6 2.800000 12.710000 36.020000 4.0000 12.0107
90 1 C 6 2.410000 11.710000 31.500000 4.0000 12.0107
91 1 C 6 2.730000 10.690000 30.550000 4.0000 12.0107
92 1 C 6 2.220000 10.730000 29.280000 4.0000 12.0107
93 1 C 6 1.410000 11.790000 28.820000 4.0000 12.0107
94 1 C 6 1.030000 12.780000 29.730000 4.0000 12.0107
95 1 C 6 1.510000 12.720000 31.100000 4.0000 12.0107
96 1 C 6 0.360000 11.530000 33.810000 4.0000 12.0107
97 1 C 6 -0.540000 12.050000 34.790000 4.0000 12.0107
98 1 C 6 -1.920000 11.950000 34.620000 4.0000 12.0107
99 1 C 6 -2.420000 11.320000 33.490000 4.0000 12.0107
100 1 C 6 -1.560000 10.730000 32.590000 4.0000 12.0107
101 1 C 6 -0.210000 10.810000 32.760000 4.0000 12.0107
102 1 C 6 3.210000 11.500000 38.080000 4.0000 12.0107
103 1 C 6 3.220000 12.670000 37.320000 4.0000 12.0107
104 1 C 6 1.440000 10.880000 26.520000 4.0000 12.0107
105 1 C 6 1.140000 11.460000 25.150000 4.0000 12.0107
106 1 C 6 1.150000 10.630000 23.860000 4.0000 12.0107
107 1 C 6 1.010000 11.550000 22.650000 4.0000 12.0107
108 1 C 6 0.980000 10.870000 21.300000 4.0000 12.0107
109 1 C 6 1.160000 11.810000 20.120000 4.0000 12.0107
110 1 C 6 1.050000 11.130000 18.740000 4.0000 12.0107
111 1 C 6 1.220000 12.180000 17.590000 4.0000 12.0107
112 1 C 6 0.940000 11.550000 16.170000 4.0000 12.0107
113 1 C 6 0.890000 12.610000 15.030000 4.0000 12.0107
114 2 H 1 2.690000 9.500000 38.110000 1.0000 1.0079
115 2 H 1 6.260000 9.360000 34.720000 1.0000 1.0079
116 2 H 1 7.980000 11.140000 34.040000 1.0000 1.0079
117 2 H 1 7.180000 13.100000 32.790000 1.0000 1.0079
118 2 H 1 4.030000 9.580000 34.280000 1.0000 1.0079
119 2 H 1 4.700000 13.240000 32.070000 1.0000 1.0079
120 2 H 1 1.790000 9.400000 35.740000 1.0000 1.0079
121 2 H 1 3.330000 9.900000 30.960000 1.0000 1.0079
122 2 H 1 2.390000 9.840000 28.680000 1.0000 1.0079
123 2 H 1 0.360000 13.570000 29.430000 1.0000 1.0079
124 2 H 1 1.190000 13.470000 31.810000 1.0000 1.0079
125 2 H 1 -0.090000 12.480000 35.670000 1.0000 1.0079
126 2 H 1 -3.480000 11.130000 33.420000 1.0000 1.0079
127 2 H 1 -2.030000 10.090000 31.870000 1.0000 1.0079
128 2 H 1 0.400000 10.260000 32.070000 1.0000 1.0079
129 2 H 1 3.630000 11.440000 39.070000 1.0000 1.0079
130 2 H 1 3.570000 13.610000 37.730000 1.0000 1.0079
131 2 H 1 2.780000 13.640000 35.480000 1.0000 1.0079
132 2 H 1 -2.630000 12.210000 35.400000 1.0000 1.0079
133 2 H 1 0.820000 9.960000 26.590000 1.0000 1.0079
134 2 H 1 2.540000 10.810000 26.680000 1.0000 1.0079
135 2 H 1 0.140000 11.930000 25.210000 1.0000 1.0079
136 2 H 1 1.840000 12.290000 24.940000 1.0000 1.0079
137 2 H 1 0.310000 9.910000 23.930000 1.0000 1.0079
138 2 H 1 2.060000 10.000000 23.750000 1.0000 1.0079
139 2 H 1 0.070000 12.130000 22.780000 1.0000 1.0079
140 2 H 1 1.870000 12.250000 22.740000 1.0000 1.0079
141 2 H 1 -0.020000 10.390000 21.250000 1.0000 1.0079
142 2 H 1 1.660000 10.000000 21.250000 1.0000 1.0079
143 2 H 1 0.310000 12.520000 20.140000 1.0000 1.0079
144 2 H 1 2.140000 12.340000 20.130000 1.0000 1.0079
145 2 H 1 0.010000 10.770000 18.590000 1.0000 1.0079
146 2 H 1 1.730000 10.290000 18.470000 1.0000 1.0079
147 2 H 1 0.540000 13.030000 17.820000 1.0000 1.0079
148 2 H 1 2.270000 12.520000 17.650000 1.0000 1.0079
149 2 H 1 -0.090000 11.140000 16.270000 1.0000 1.0079
150 2 H 1 1.600000 10.690000 15.920000 1.0000 1.0079
151 2 H 1 0.210000 12.120000 14.300000 1.0000 1.0079
152 2 H 1 0.460000 13.600000 15.310000 1.0000 1.0079
153 3 O 8 0.910000 11.800000 27.460000 6.0000 15.9994
154 4 S 16 2.640000 12.830000 14.310000 6.0000 32.0650
155 1 C 6 -0.790000 15.390000 32.910000 4.0000 12.0107
156 1 C 6 -0.140000 15.550000 34.160000 4.0000 12.0107
157 1 C 6 -0.690000 16.300000 35.130000 4.0000 12.0107
158 1 C 6 -1.910000 16.940000 34.850000 4.0000 12.0107
159 1 C 6 -2.530000 16.850000 33.630000 4.0000 12.0107
160 1 C 6 -2.770000 15.880000 31.350000 4.0000 12.0107
161 1 C 6 -4.070000 15.470000 31.220000 4.0000 12.0107
162 1 C 6 -1.990000 16.030000 32.640000 4.0000 12.0107
163 1 C 6 -5.020000 15.250000 32.350000 4.0000 12.0107
164 1 C 6 -4.850000 14.260000 33.270000 4.0000 12.0107
165 1 C 6 -5.760000 13.980000 34.270000 4.0000 12.0107
166 1 C 6 -6.190000 16.020000 32.360000 4.0000 12.0107
167 1 C 6 -1.820000 16.030000 30.210000 4.0000 12.0107
168 1 C 6 -0.920000 17.170000 30.160000 4.0000 12.0107
169 1 C 6 -0.140000 17.460000 29.020000 4.0000 12.0107
170 1 C 6 0.050000 16.470000 27.990000 4.0000 12.0107
171 1 C 6 -0.800000 15.350000 28.080000 4.0000 12.0107
172 1 C 6 -1.750000 15.190000 29.070000 4.0000 12.0107
173 1 C 6 -4.770000 15.390000 29.950000 4.0000 12.0107
174 1 C 6 -5.410000 14.130000 29.700000 4.0000 12.0107
175 1 C 6 -6.320000 13.970000 28.650000 4.0000 12.0107
176 1 C 6 -6.520000 15.040000 27.760000 4.0000 12.0107
177 1 C 6 -5.790000 16.230000 27.880000 4.0000 12.0107
178 1 C 6 -5.020000 16.410000 29.000000 4.0000 12.0107
179 1 C 6 -6.890000 14.840000 34.360000 4.0000 12.0107
180 1 C 6 -7.160000 15.810000 33.390000 4.0000 12.0107
181 1 C 6 1.100000 15.830000 25.860000 4.0000 12.0107
182 1 C 6 1.890000 16.400000 24.630000 4.0000 12.0107
183 1 C 6 1.860000 15.520000 23.380000 4.0000 12.0107
184 1 C 6 2.710000 16.150000 22.210000 4.0000 12.0107
185 1 C 6 2.760000 15.170000 21.030000 4.0000 12.0107
186 1 C 6 3.210000 15.960000 19.850000 4.0000 12.0107
187 1 C 6 3.780000 15.080000 18.690000 4.0000 12.0107
188 1 C 6 3.980000 15.840000 17.390000 4.0000 12.0107
189 1 C 6 2.690000 16.050000 16.520000 4.0000 12.0107
190 1 C 6 2.930000 16.280000 15.040000 4.0000 12.0107
191 2 H 1 -5.600000 13.270000 35.060000 1.0000 1.0079
192 2 H 1 0.820000 15.080000 34.340000 1.0000 1.0079
193 2 H 1 -0.180000 16.510000 36.050000 1.0000 1.0079
194 2 H 1 -2.410000 17.510000 35.620000 1.0000 1.0079
195 2 H 1 -0.390000 14.700000 32.180000 1.0000 1.0079
196 2 H 1 -3.500000 17.300000 33.510000 1.0000 1.0079
197 2 H 1 -3.880000 13.790000 33.330000 1.0000 1.0079
198 2 H 1 -0.870000 17.910000 30.940000 1.0000 1.0079
199 2 H 1 0.400000 18.390000 28.980000 1.0000 1.0079
200 2 H 1 -0.870000 14.690000 27.220000 1.0000 1.0079
201 2 H 1 -2.490000 14.420000 28.950000 1.0000 1.0079
202 2 H 1 -5.140000 13.250000 30.270000 1.0000 1.0079
203 2 H 1 -7.260000 14.910000 26.980000 1.0000 1.0079
204 2 H 1 -6.030000 17.040000 27.210000 1.0000 1.0079
205 2 H 1 -4.500000 17.350000 29.150000 1.0000 1.0079
206 2 H 1 -7.640000 14.730000 35.130000 1.0000 1.0079
207 2 H 1 -8.000000 16.490000 33.510000 1.0000 1.0079
208 2 H 1 -6.520000 16.750000 31.630000 1.0000 1.0079
209 2 H 1 -6.840000 13.030000 28.500000 1.0000 1.0079
210 2 H 1 0.120000 15.490000 25.470000 1.0000 1.0079
211 2 H 1 1.570000 14.880000 26.180000 1.0000 1.0079
212 2 H 1 1.530000 17.420000 24.360000 1.0000 1.0079
213 2 H 1 2.870000 16.660000 25.070000 1.0000 1.0079
214 2 H 1 0.850000 15.470000 22.930000 1.0000 1.0079
215 2 H 1 2.200000 14.480000 23.580000 1.0000 1.0079
216 2 H 1 2.270000 17.070000 21.770000 1.0000 1.0079
217 2 H 1 3.740000 16.360000 22.550000 1.0000 1.0079
218 2 H 1 1.760000 14.780000 20.770000 1.0000 1.0079
219 2 H 1 3.490000 14.380000 21.310000 1.0000 1.0079
220 2 H 1 2.370000 16.610000 19.520000 1.0000 1.0079
221 2 H 1 4.010000 16.670000 20.160000 1.0000 1.0079
222 2 H 1 3.080000 14.230000 18.590000 1.0000 1.0079
223 2 H 1 4.800000 14.710000 18.950000 1.0000 1.0079
224 2 H 1 4.440000 16.840000 17.550000 1.0000 1.0079
225 2 H 1 4.620000 15.250000 16.700000 1.0000 1.0079
226 2 H 1 2.030000 16.810000 16.990000 1.0000 1.0079
227 2 H 1 2.040000 15.150000 16.550000 1.0000 1.0079
228 2 H 1 3.540000 17.190000 14.840000 1.0000 1.0079
229 2 H 1 3.580000 15.480000 14.630000 1.0000 1.0079
230 3 O 8 0.940000 16.700000 26.940000 6.0000 15.9994
231 4 S 16 1.280000 16.430000 14.240000 6.0000 32.0650
232 1 C 6 -1.350000 20.110000 33.360000 4.0000 12.0107
233 1 C 6 -0.440000 20.100000 34.350000 4.0000 12.0107
234 1 C 6 0.150000 21.270000 34.810000 4.0000 12.0107
235 1 C 6 -0.260000 22.530000 34.300000 4.0000 12.0107
236 1 C 6 -1.250000 22.530000 33.330000 4.0000 12.0107
237 1 C 6 -2.910000 21.400000 31.780000 4.0000 12.0107
238 1 C 6 -4.210000 21.130000 32.070000 4.0000 12.0107
239 1 C 6 -1.820000 21.360000 32.800000 4.0000 12.0107
240 1 C 6 -4.700000 20.580000 33.350000 4.0000 12.0107
241 1 C 6 -5.510000 19.370000 33.310000 4.0000 12.0107
242 1 C 6 -6.100000 18.920000 34.460000 4.0000 12.0107
243 1 C 6 -4.420000 21.150000 34.630000 4.0000 12.0107
244 1 C 6 -2.350000 21.860000 30.510000 4.0000 12.0107
245 1 C 6 -1.660000 20.850000 29.800000 4.0000 12.0107
246 1 C 6 -1.110000 21.140000 28.510000 4.0000 12.0107
247 1 C 6 -1.270000 22.390000 27.960000 4.0000 12.0107
248 1 C 6 -2.060000 23.340000 28.630000 4.0000 12.0107
249 1 C 6 -2.600000 23.060000 29.880000 4.0000 12.0107
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1003 1 C 6 12.450000 26.970000 31.940000 4.0000 12.0107
1004 1 C 6 12.120000 27.300000 33.240000 4.0000 12.0107
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1519 2 H 1 23.490000 2.720000 27.360000 1.0000 1.0079
1520 2 H 1 22.230000 3.990000 26.840000 1.0000 1.0079
1521 2 H 1 23.660000 2.960000 25.020000 1.0000 1.0079
1522 2 H 1 22.690000 1.340000 25.340000 1.0000 1.0079
1523 2 H 1 21.410000 3.970000 24.490000 1.0000 1.0079
1524 2 H 1 20.720000 2.330000 24.570000 1.0000 1.0079
1525 2 H 1 23.020000 3.340000 22.760000 1.0000 1.0079
1526 2 H 1 22.520000 1.600000 22.930000 1.0000 1.0079
1527 2 H 1 20.540000 3.740000 22.130000 1.0000 1.0079
1528 2 H 1 20.260000 2.090000 22.010000 1.0000 1.0079
1529 2 H 1 22.510000 3.740000 20.550000 1.0000 1.0079
1530 2 H 1 22.170000 2.020000 20.210000 1.0000 1.0079
1531 2 H 1 20.120000 4.240000 19.580000 1.0000 1.0079
1532 2 H 1 19.890000 2.460000 19.470000 1.0000 1.0079
1533 2 H 1 21.640000 4.450000 17.840000 1.0000 1.0079
1534 2 H 1 22.010000 2.640000 17.940000 1.0000 1.0079
1535 2 H 1 19.300000 3.860000 17.030000 1.0000 1.0079
1536 2 H 1 19.950000 2.150000 16.830000 1.0000 1.0079
1537 2 H 1 20.950000 4.510000 15.230000 1.0000 1.0079
1538 2 H 1 21.590000 2.880000 15.330000 1.0000 1.0079
1539 3 O 8 21.620000 2.090000 27.420000 6.0000 15.9994
1540 4 S 16 19.470000 2.960000 14.100000 6.0000 32.0650
1541 5 Au 79 1.441861 0.833333 11.772749 11.0000 196.9666
1542 5 Au 79 0.000000 1.666667 7.063650 11.0000 196.9666
1543 5 Au 79 0.000000 3.333333 11.772749 11.0000 196.9666
1544 5 Au 79 1.441861 4.166667 7.063650 11.0000 196.9666
1545 5 Au 79 0.000000 0.000000 9.418199 11.0000 196.9666
1546 5 Au 79 1.441861 2.500000 9.418199 11.0000 196.9666
1547 5 Au 79 1.441861 5.833333 11.772749 11.0000 196.9666
1548 5 Au 79 0.000000 6.666667 7.063650 11.0000 196.9666
1549 5 Au 79 0.000000 8.333333 11.772749 11.0000 196.9666
1550 5 Au 79 1.441861 9.166667 7.063650 11.0000 196.9666
1551 5 Au 79 0.000000 5.000000 9.418199 11.0000 196.9666
1552 5 Au 79 1.441861 7.500000 9.418199 11.0000 196.9666
1553 5 Au 79 1.441861 10.833333 11.772749 11.0000 196.9666
1554 5 Au 79 0.000000 11.666667 7.063650 11.0000 196.9666
1555 5 Au 79 0.000000 13.333333 11.772749 11.0000 196.9666
1556 5 Au 79 1.441861 14.166667 7.063650 11.0000 196.9666
1557 5 Au 79 0.000000 10.000000 9.418199 11.0000 196.9666
1558 5 Au 79 1.441861 12.500000 9.418199 11.0000 196.9666
1559 5 Au 79 1.441861 15.833333 11.772749 11.0000 196.9666
1560 5 Au 79 0.000000 16.666667 7.063650 11.0000 196.9666
1561 5 Au 79 0.000000 18.333333 11.772749 11.0000 196.9666
1562 5 Au 79 1.441861 19.166667 7.063650 11.0000 196.9666
1563 5 Au 79 0.000000 15.000000 9.418199 11.0000 196.9666
1564 5 Au 79 1.441861 17.500000 9.418199 11.0000 196.9666
1565 5 Au 79 1.441861 20.833333 11.772749 11.0000 196.9666
1566 5 Au 79 0.000000 21.666667 7.063650 11.0000 196.9666
1567 5 Au 79 0.000000 23.333333 11.772749 11.0000 196.9666
1568 5 Au 79 1.441861 24.166667 7.063650 11.0000 196.9666
1569 5 Au 79 0.000000 20.000000 9.418199 11.0000 196.9666
1570 5 Au 79 1.441861 22.500000 9.418199 11.0000 196.9666
1571 5 Au 79 1.441861 25.833333 11.772749 11.0000 196.9666
1572 5 Au 79 0.000000 26.666667 7.063650 11.0000 196.9666
1573 5 Au 79 0.000000 28.333333 11.772749 11.0000 196.9666
1574 5 Au 79 1.441861 29.166667 7.063650 11.0000 196.9666
1575 5 Au 79 0.000000 25.000000 9.418199 11.0000 196.9666
1576 5 Au 79 1.441861 27.500000 9.418199 11.0000 196.9666
1577 5 Au 79 4.325584 0.833333 11.772749 11.0000 196.9666
1578 5 Au 79 2.883723 1.666667 7.063650 11.0000 196.9666
1579 5 Au 79 2.883723 3.333333 11.772749 11.0000 196.9666
1580 5 Au 79 4.325584 4.166667 7.063650 11.0000 196.9666
1581 5 Au 79 2.883723 0.000000 9.418199 11.0000 196.9666
1582 5 Au 79 4.325584 2.500000 9.418199 11.0000 196.9666
1583 5 Au 79 4.325584 5.833333 11.772749 11.0000 196.9666
1584 5 Au 79 2.883723 6.666667 7.063650 11.0000 196.9666
1585 5 Au 79 2.883723 8.333333 11.772749 11.0000 196.9666
1586 5 Au 79 4.325584 9.166667 7.063650 11.0000 196.9666
1587 5 Au 79 2.883723 5.000000 9.418199 11.0000 196.9666
1588 5 Au 79 4.325584 7.500000 9.418199 11.0000 196.9666
1589 5 Au 79 4.325584 10.833333 11.772749 11.0000 196.9666
1590 5 Au 79 2.883723 11.666667 7.063650 11.0000 196.9666
1591 5 Au 79 2.883723 13.333333 11.772749 11.0000 196.9666
1592 5 Au 79 4.325584 14.166667 7.063650 11.0000 196.9666
1593 5 Au 79 2.883723 10.000000 9.418199 11.0000 196.9666
1594 5 Au 79 4.325584 12.500000 9.418199 11.0000 196.9666
1595 5 Au 79 4.325584 15.833333 11.772749 11.0000 196.9666
1596 5 Au 79 2.883723 16.666667 7.063650 11.0000 196.9666
1597 5 Au 79 2.883723 18.333333 11.772749 11.0000 196.9666
1598 5 Au 79 4.325584 19.166667 7.063650 11.0000 196.9666
1599 5 Au 79 2.883723 15.000000 9.418199 11.0000 196.9666
1600 5 Au 79 4.325584 17.500000 9.418199 11.0000 196.9666
1601 5 Au 79 4.325584 20.833333 11.772749 11.0000 196.9666
1602 5 Au 79 2.883723 21.666667 7.063650 11.0000 196.9666
1603 5 Au 79 2.883723 23.333333 11.772749 11.0000 196.9666
1604 5 Au 79 4.325584 24.166667 7.063650 11.0000 196.9666
1605 5 Au 79 2.883723 20.000000 9.418199 11.0000 196.9666
1606 5 Au 79 4.325584 22.500000 9.418199 11.0000 196.9666
1607 5 Au 79 4.325584 25.833333 11.772749 11.0000 196.9666
1608 5 Au 79 2.883723 26.666667 7.063650 11.0000 196.9666
1609 5 Au 79 2.883723 28.333333 11.772749 11.0000 196.9666
1610 5 Au 79 4.325584 29.166667 7.063650 11.0000 196.9666
1611 5 Au 79 2.883723 25.000000 9.418199 11.0000 196.9666
1612 5 Au 79 4.325584 27.500000 9.418199 11.0000 196.9666
1613 5 Au 79 7.209307 0.833333 11.772749 11.0000 196.9666
1614 5 Au 79 5.767446 1.666667 7.063650 11.0000 196.9666
1615 5 Au 79 5.767446 3.333333 11.772749 11.0000 196.9666
1616 5 Au 79 7.209307 4.166667 7.063650 11.0000 196.9666
1617 5 Au 79 5.767446 0.000000 9.418199 11.0000 196.9666
1618 5 Au 79 7.209307 2.500000 9.418199 11.0000 196.9666
1619 5 Au 79 7.209307 5.833333 11.772749 11.0000 196.9666
1620 5 Au 79 5.767446 6.666667 7.063650 11.0000 196.9666
1621 5 Au 79 5.767446 8.333333 11.772749 11.0000 196.9666
1622 5 Au 79 7.209307 9.166667 7.063650 11.0000 196.9666
1623 5 Au 79 5.767446 5.000000 9.418199 11.0000 196.9666
1624 5 Au 79 7.209307 7.500000 9.418199 11.0000 196.9666
1625 5 Au 79 7.209307 10.833333 11.772749 11.0000 196.9666
1626 5 Au 79 5.767446 11.666667 7.063650 11.0000 196.9666
1627 5 Au 79 5.767446 13.333333 11.772749 11.0000 196.9666
1628 5 Au 79 7.209307 14.166667 7.063650 11.0000 196.9666
1629 5 Au 79 5.767446 10.000000 9.418199 11.0000 196.9666
1630 5 Au 79 7.209307 12.500000 9.418199 11.0000 196.9666
1631 5 Au 79 7.209307 15.833333 11.772749 11.0000 196.9666
1632 5 Au 79 5.767446 16.666667 7.063650 11.0000 196.9666
1633 5 Au 79 5.767446 18.333333 11.772749 11.0000 196.9666
1634 5 Au 79 7.209307 19.166667 7.063650 11.0000 196.9666
1635 5 Au 79 5.767446 15.000000 9.418199 11.0000 196.9666
1636 5 Au 79 7.209307 17.500000 9.418199 11.0000 196.9666
1637 5 Au 79 7.209307 20.833333 11.772749 11.0000 196.9666
1638 5 Au 79 5.767446 21.666667 7.063650 11.0000 196.9666
1639 5 Au 79 5.767446 23.333333 11.772749 11.0000 196.9666
1640 5 Au 79 7.209307 24.166667 7.063650 11.0000 196.9666
1641 5 Au 79 5.767446 20.000000 9.418199 11.0000 196.9666
1642 5 Au 79 7.209307 22.500000 9.418199 11.0000 196.9666
1643 5 Au 79 7.209307 25.833333 11.772749 11.0000 196.9666
1644 5 Au 79 5.767446 26.666667 7.063650 11.0000 196.9666
1645 5 Au 79 5.767446 28.333333 11.772749 11.0000 196.9666
1646 5 Au 79 7.209307 29.166667 7.063650 11.0000 196.9666
1647 5 Au 79 5.767446 25.000000 9.418199 11.0000 196.9666
1648 5 Au 79 7.209307 27.500000 9.418199 11.0000 196.9666
1649 5 Au 79 10.093030 0.833333 11.772749 11.0000 196.9666
1650 5 Au 79 8.651169 1.666667 7.063650 11.0000 196.9666
1651 5 Au 79 8.651169 3.333333 11.772749 11.0000 196.9666
1652 5 Au 79 10.093030 4.166667 7.063650 11.0000 196.9666
1653 5 Au 79 8.651169 0.000000 9.418199 11.0000 196.9666
1654 5 Au 79 10.093030 2.500000 9.418199 11.0000 196.9666
1655 5 Au 79 10.093030 5.833333 11.772749 11.0000 196.9666
1656 5 Au 79 8.651169 6.666667 7.063650 11.0000 196.9666
1657 5 Au 79 8.651169 8.333333 11.772749 11.0000 196.9666
1658 5 Au 79 10.093030 9.166667 7.063650 11.0000 196.9666
1659 5 Au 79 8.651169 5.000000 9.418199 11.0000 196.9666
1660 5 Au 79 10.093030 7.500000 9.418199 11.0000 196.9666
1661 5 Au 79 10.093030 10.833333 11.772749 11.0000 196.9666
1662 5 Au 79 8.651169 11.666667 7.063650 11.0000 196.9666
1663 5 Au 79 8.651169 13.333333 11.772749 11.0000 196.9666
1664 5 Au 79 10.093030 14.166667 7.063650 11.0000 196.9666
1665 5 Au 79 8.651169 10.000000 9.418199 11.0000 196.9666
1666 5 Au 79 10.093030 12.500000 9.418199 11.0000 196.9666
1667 5 Au 79 10.093030 15.833333 11.772749 11.0000 196.9666
1668 5 Au 79 8.651169 16.666667 7.063650 11.0000 196.9666
1669 5 Au 79 8.651169 18.333333 11.772749 11.0000 196.9666
1670 5 Au 79 10.093030 19.166667 7.063650 11.0000 196.9666
1671 5 Au 79 8.651169 15.000000 9.418199 11.0000 196.9666
1672 5 Au 79 10.093030 17.500000 9.418199 11.0000 196.9666
1673 5 Au 79 10.093030 20.833333 11.772749 11.0000 196.9666
1674 5 Au 79 8.651169 21.666667 7.063650 11.0000 196.9666
1675 5 Au 79 8.651169 23.333333 11.772749 11.0000 196.9666
1676 5 Au 79 10.093030 24.166667 7.063650 11.0000 196.9666
1677 5 Au 79 8.651169 20.000000 9.418199 11.0000 196.9666
1678 5 Au 79 10.093030 22.500000 9.418199 11.0000 196.9666
1679 5 Au 79 10.093030 25.833333 11.772749 11.0000 196.9666
1680 5 Au 79 8.651169 26.666667 7.063650 11.0000 196.9666
1681 5 Au 79 8.651169 28.333333 11.772749 11.0000 196.9666
1682 5 Au 79 10.093030 29.166667 7.063650 11.0000 196.9666
1683 5 Au 79 8.651169 25.000000 9.418199 11.0000 196.9666
1684 5 Au 79 10.093030 27.500000 9.418199 11.0000 196.9666
1685 5 Au 79 12.976753 0.833333 11.772749 11.0000 196.9666
1686 5 Au 79 11.534892 1.666667 7.063650 11.0000 196.9666
1687 5 Au 79 11.534892 3.333333 11.772749 11.0000 196.9666
1688 5 Au 79 12.976753 4.166667 7.063650 11.0000 196.9666
1689 5 Au 79 11.534892 0.000000 9.418199 11.0000 196.9666
1690 5 Au 79 12.976753 2.500000 9.418199 11.0000 196.9666
1691 5 Au 79 12.976753 5.833333 11.772749 11.0000 196.9666
1692 5 Au 79 11.534892 6.666667 7.063650 11.0000 196.9666
1693 5 Au 79 11.534892 8.333333 11.772749 11.0000 196.9666
1694 5 Au 79 12.976753 9.166667 7.063650 11.0000 196.9666
1695 5 Au 79 11.534892 5.000000 9.418199 11.0000 196.9666
1696 5 Au 79 12.976753 7.500000 9.418199 11.0000 196.9666
1697 5 Au 79 12.976753 10.833333 11.772749 11.0000 196.9666
1698 5 Au 79 11.534892 11.666667 7.063650 11.0000 196.9666
1699 5 Au 79 11.534892 13.333333 11.772749 11.0000 196.9666
1700 5 Au 79 12.976753 14.166667 7.063650 11.0000 196.9666
1701 5 Au 79 11.534892 10.000000 9.418199 11.0000 196.9666
1702 5 Au 79 12.976753 12.500000 9.418199 11.0000 196.9666
1703 5 Au 79 12.976753 15.833333 11.772749 11.0000 196.9666
1704 5 Au 79 11.534892 16.666667 7.063650 11.0000 196.9666
1705 5 Au 79 11.534892 18.333333 11.772749 11.0000 196.9666
1706 5 Au 79 12.976753 19.166667 7.063650 11.0000 196.9666
1707 5 Au 79 11.534892 15.000000 9.418199 11.0000 196.9666
1708 5 Au 79 12.976753 17.500000 9.418199 11.0000 196.9666
1709 5 Au 79 12.976753 20.833333 11.772749 11.0000 196.9666
1710 5 Au 79 11.534892 21.666667 7.063650 11.0000 196.9666
1711 5 Au 79 11.534892 23.333333 11.772749 11.0000 196.9666
1712 5 Au 79 12.976753 24.166667 7.063650 11.0000 196.9666
1713 5 Au 79 11.534892 20.000000 9.418199 11.0000 196.9666
1714 5 Au 79 12.976753 22.500000 9.418199 11.0000 196.9666
1715 5 Au 79 12.976753 25.833333 11.772749 11.0000 196.9666
1716 5 Au 79 11.534892 26.666667 7.063650 11.0000 196.9666
1717 5 Au 79 11.534892 28.333333 11.772749 11.0000 196.9666
1718 5 Au 79 12.976753 29.166667 7.063650 11.0000 196.9666
1719 5 Au 79 11.534892 25.000000 9.418199 11.0000 196.9666
1720 5 Au 79 12.976753 27.500000 9.418199 11.0000 196.9666
1721 5 Au 79 15.860476 0.833333 11.772749 11.0000 196.9666
1722 5 Au 79 14.418614 1.666667 7.063650 11.0000 196.9666
1723 5 Au 79 14.418614 3.333333 11.772749 11.0000 196.9666
1724 5 Au 79 15.860476 4.166667 7.063650 11.0000 196.9666
1725 5 Au 79 14.418614 0.000000 9.418199 11.0000 196.9666
1726 5 Au 79 15.860476 2.500000 9.418199 11.0000 196.9666
1727 5 Au 79 15.860476 5.833333 11.772749 11.0000 196.9666
1728 5 Au 79 14.418614 6.666667 7.063650 11.0000 196.9666
1729 5 Au 79 14.418614 8.333333 11.772749 11.0000 196.9666
1730 5 Au 79 15.860476 9.166667 7.063650 11.0000 196.9666
1731 5 Au 79 14.418614 5.000000 9.418199 11.0000 196.9666
1732 5 Au 79 15.860476 7.500000 9.418199 11.0000 196.9666
1733 5 Au 79 15.860476 10.833333 11.772749 11.0000 196.9666
1734 5 Au 79 14.418614 11.666667 7.063650 11.0000 196.9666
1735 5 Au 79 14.418614 13.333333 11.772749 11.0000 196.9666
1736 5 Au 79 15.860476 14.166667 7.063650 11.0000 196.9666
1737 5 Au 79 14.418614 10.000000 9.418199 11.0000 196.9666
1738 5 Au 79 15.860476 12.500000 9.418199 11.0000 196.9666
1739 5 Au 79 15.860476 15.833333 11.772749 11.0000 196.9666
1740 5 Au 79 14.418614 16.666667 7.063650 11.0000 196.9666
1741 5 Au 79 14.418614 18.333333 11.772749 11.0000 196.9666
1742 5 Au 79 15.860476 19.166667 7.063650 11.0000 196.9666
1743 5 Au 79 14.418614 15.000000 9.418199 11.0000 196.9666
1744 5 Au 79 15.860476 17.500000 9.418199 11.0000 196.9666
1745 5 Au 79 15.860476 20.833333 11.772749 11.0000 196.9666
1746 5 Au 79 14.418614 21.666667 7.063650 11.0000 196.9666
1747 5 Au 79 14.418614 23.333333 11.772749 11.0000 196.9666
1748 5 Au 79 15.860476 24.166667 7.063650 11.0000 196.9666
1749 5 Au 79 14.418614 20.000000 9.418199 11.0000 196.9666
1750 5 Au 79 15.860476 22.500000 9.418199 11.0000 196.9666
1751 5 Au 79 15.860476 25.833333 11.772749 11.0000 196.9666
1752 5 Au 79 14.418614 26.666667 7.063650 11.0000 196.9666
1753 5 Au 79 14.418614 28.333333 11.772749 11.0000 196.9666
1754 5 Au 79 15.860476 29.166667 7.063650 11.0000 196.9666
1755 5 Au 79 14.418614 25.000000 9.418199 11.0000 196.9666
1756 5 Au 79 15.860476 27.500000 9.418199 11.0000 196.9666
1757 5 Au 79 18.744199 0.833333 11.772749 11.0000 196.9666
1758 5 Au 79 17.302337 1.666667 7.063650 11.0000 196.9666
1759 5 Au 79 17.302337 3.333333 11.772749 11.0000 196.9666
1760 5 Au 79 18.744199 4.166667 7.063650 11.0000 196.9666
1761 5 Au 79 17.302337 0.000000 9.418199 11.0000 196.9666
1762 5 Au 79 18.744199 2.500000 9.418199 11.0000 196.9666
1763 5 Au 79 18.744199 5.833333 11.772749 11.0000 196.9666
1764 5 Au 79 17.302337 6.666667 7.063650 11.0000 196.9666
1765 5 Au 79 17.302337 8.333333 11.772749 11.0000 196.9666
1766 5 Au 79 18.744199 9.166667 7.063650 11.0000 196.9666
1767 5 Au 79 17.302337 5.000000 9.418199 11.0000 196.9666
1768 5 Au 79 18.744199 7.500000 9.418199 11.0000 196.9666
1769 5 Au 79 18.744199 10.833333 11.772749 11.0000 196.9666
1770 5 Au 79 17.302337 11.666667 7.063650 11.0000 196.9666
1771 5 Au 79 17.302337 13.333333 11.772749 11.0000 196.9666
1772 5 Au 79 18.744199 14.166667 7.063650 11.0000 196.9666
1773 5 Au 79 17.302337 10.000000 9.418199 11.0000 196.9666
1774 5 Au 79 18.744199 12.500000 9.418199 11.0000 196.9666
1775 5 Au 79 18.744199 15.833333 11.772749 11.0000 196.9666
1776 5 Au 79 17.302337 16.666667 7.063650 11.0000 196.9666
1777 5 Au 79 17.302337 18.333333 11.772749 11.0000 196.9666
1778 5 Au 79 18.744199 19.166667 7.063650 11.0000 196.9666
1779 5 Au 79 17.302337 15.000000 9.418199 11.0000 196.9666
1780 5 Au 79 18.744199 17.500000 9.418199 11.0000 196.9666
1781 5 Au 79 18.744199 20.833333 11.772749 11.0000 196.9666
1782 5 Au 79 17.302337 21.666667 7.063650 11.0000 196.9666
1783 5 Au 79 17.302337 23.333333 11.772749 11.0000 196.9666
1784 5 Au 79 18.744199 24.166667 7.063650 11.0000 196.9666
1785 5 Au 79 17.302337 20.000000 9.418199 11.0000 196.9666
1786 5 Au 79 18.744199 22.500000 9.418199 11.0000 196.9666
1787 5 Au 79 18.744199 25.833333 11.772749 11.0000 196.9666
1788 5 Au 79 17.302337 26.666667 7.063650 11.0000 196.9666
1789 5 Au 79 17.302337 28.333333 11.772749 11.0000 196.9666
1790 5 Au 79 18.744199 29.166667 7.063650 11.0000 196.9666
1791 5 Au 79 17.302337 25.000000 9.418199 11.0000 196.9666
1792 5 Au 79 18.744199 27.500000 9.418199 11.0000 196.9666
1793 5 Au 79 21.627922 0.833333 11.772749 11.0000 196.9666
1794 5 Au 79 20.186060 1.666667 7.063650 11.0000 196.9666
1795 5 Au 79 20.186060 3.333333 11.772749 11.0000 196.9666
1796 5 Au 79 21.627922 4.166667 7.063650 11.0000 196.9666
1797 5 Au 79 20.186060 0.000000 9.418199 11.0000 196.9666
1798 5 Au 79 21.627922 2.500000 9.418199 11.0000 196.9666
1799 5 Au 79 21.627922 5.833333 11.772749 11.0000 196.9666
1800 5 Au 79 20.186060 6.666667 7.063650 11.0000 196.9666
1801 5 Au 79 20.186060 8.333333 11.772749 11.0000 196.9666
1802 5 Au 79 21.627922 9.166667 7.063650 11.0000 196.9666
1803 5 Au 79 20.186060 5.000000 9.418199 11.0000 196.9666
1804 5 Au 79 21.627922 7.500000 9.418199 11.0000 196.9666
1805 5 Au 79 21.627922 10.833333 11.772749 11.0000 196.9666
1806 5 Au 79 20.186060 11.666667 7.063650 11.0000 196.9666
1807 5 Au 79 20.186060 13.333333 11.772749 11.0000 196.9666
1808 5 Au 79 21.627922 14.166667 7.063650 11.0000 196.9666
1809 5 Au 79 20.186060 10.000000 9.418199 11.0000 196.9666
1810 5 Au 79 21.627922 12.500000 9.418199 11.0000 196.9666
1811 5 Au 79 21.627922 15.833333 11.772749 11.0000 196.9666
1812 5 Au 79 20.186060 16.666667 7.063650 11.0000 196.9666
1813 5 Au 79 20.186060 18.333333 11.772749 11.0000 196.9666
1814 5 Au 79 21.627922 19.166667 7.063650 11.0000 196.9666
1815 5 Au 79 20.186060 15.000000 9.418199 11.0000 196.9666
1816 5 Au 79 21.627922 17.500000 9.418199 11.0000 196.9666
1817 5 Au 79 21.627922 20.833333 11.772749 11.0000 196.9666
1818 5 Au 79 20.186060 21.666667 7.063650 11.0000 196.9666
1819 5 Au 79 20.186060 23.333333 11.772749 11.0000 196.9666
1820 5 Au 79 21.627922 24.166667 7.063650 11.0000 196.9666
1821 5 Au 79 20.186060 20.000000 9.418199 11.0000 196.9666
1822 5 Au 79 21.627922 22.500000 9.418199 11.0000 196.9666
1823 5 Au 79 21.627922 25.833333 11.772749 11.0000 196.9666
1824 5 Au 79 20.186060 26.666667 7.063650 11.0000 196.9666
1825 5 Au 79 20.186060 28.333333 11.772749 11.0000 196.9666
1826 5 Au 79 21.627922 29.166667 7.063650 11.0000 196.9666
1827 5 Au 79 20.186060 25.000000 9.418199 11.0000 196.9666
1828 5 Au 79 21.627922 27.500000 9.418199 11.0000 196.9666
1829 5 Au 79 1.441861 0.833333 4.709100 11.0000 196.9666
1830 5 Au 79 0.000000 1.666667 0.000000 11.0000 196.9666
1831 5 Au 79 0.000000 3.333333 4.709100 11.0000 196.9666
1832 5 Au 79 1.441861 4.166667 0.000000 11.0000 196.9666
1833 5 Au 79 0.000000 0.000000 2.354550 11.0000 196.9666
1834 5 Au 79 1.441861 2.500000 2.354550 11.0000 196.9666
1835 5 Au 79 1.441861 5.833333 4.709100 11.0000 196.9666
1836 5 Au 79 0.000000 6.666667 0.000000 11.0000 196.9666
1837 5 Au 79 0.000000 8.333333 4.709100 11.0000 196.9666
1838 5 Au 79 1.441861 9.166667 0.000000 11.0000 196.9666
1839 5 Au 79 0.000000 5.000000 2.354550 11.0000 196.9666
1840 5 Au 79 1.441861 7.500000 2.354550 11.0000 196.9666
1841 5 Au 79 1.441861 10.833333 4.709100 11.0000 196.9666
1842 5 Au 79 0.000000 11.666667 0.000000 11.0000 196.9666
1843 5 Au 79 0.000000 13.333333 4.709100 11.0000 196.9666
1844 5 Au 79 1.441861 14.166667 0.000000 11.0000 196.9666
1845 5 Au 79 0.000000 10.000000 2.354550 11.0000 196.9666
1846 5 Au 79 1.441861 12.500000 2.354550 11.0000 196.9666
1847 5 Au 79 1.441861 15.833333 4.709100 11.0000 196.9666
1848 5 Au 79 0.000000 16.666667 0.000000 11.0000 196.9666
1849 5 Au 79 0.000000 18.333333 4.709100 11.0000 196.9666
1850 5 Au 79 1.441861 19.166667 0.000000 11.0000 196.9666
1851 5 Au 79 0.000000 15.000000 2.354550 11.0000 196.9666
1852 5 Au 79 1.441861 17.500000 2.354550 11.0000 196.9666
1853 5 Au 79 1.441861 20.833333 4.709100 11.0000 196.9666
1854 5 Au 79 0.000000 21.666667 0.000000 11.0000 196.9666
1855 5 Au 79 0.000000 23.333333 4.709100 11.0000 196.9666
1856 5 Au 79 1.441861 24.166667 0.000000 11.0000 196.9666
1857 5 Au 79 0.000000 20.000000 2.354550 11.0000 196.9666
1858 5 Au 79 1.441861 22.500000 2.354550 11.0000 196.9666
1859 5 Au 79 1.441861 25.833333 4.709100 11.0000 196.9666
1860 5 Au 79 0.000000 26.666667 0.000000 11.0000 196.9666
1861 5 Au 79 0.000000 28.333333 4.709100 11.0000 196.9666
1862 5 Au 79 1.441861 29.166667 0.000000 11.0000 196.9666
1863 5 Au 79 0.000000 25.000000 2.354550 11.0000 196.9666
1864 5 Au 79 1.441861 27.500000 2.354550 11.0000 196.9666
1865 5 Au 79 4.325584 0.833333 4.709100 11.0000 196.9666
1866 5 Au 79 2.883723 1.666667 0.000000 11.0000 196.9666
1867 5 Au 79 2.883723 3.333333 4.709100 11.0000 196.9666
1868 5 Au 79 4.325584 4.166667 0.000000 11.0000 196.9666
1869 5 Au 79 2.883723 0.000000 2.354550 11.0000 196.9666
1870 5 Au 79 4.325584 2.500000 2.354550 11.0000 196.9666
1871 5 Au 79 4.325584 5.833333 4.709100 11.0000 196.9666
1872 5 Au 79 2.883723 6.666667 0.000000 11.0000 196.9666
1873 5 Au 79 2.883723 8.333333 4.709100 11.0000 196.9666
1874 5 Au 79 4.325584 9.166667 0.000000 11.0000 196.9666
1875 5 Au 79 2.883723 5.000000 2.354550 11.0000 196.9666
1876 5 Au 79 4.325584 7.500000 2.354550 11.0000 196.9666
1877 5 Au 79 4.325584 10.833333 4.709100 11.0000 196.9666
1878 5 Au 79 2.883723 11.666667 0.000000 11.0000 196.9666
1879 5 Au 79 2.883723 13.333333 4.709100 11.0000 196.9666
1880 5 Au 79 4.325584 14.166667 0.000000 11.0000 196.9666
1881 5 Au 79 2.883723 10.000000 2.354550 11.0000 196.9666
1882 5 Au 79 4.325584 12.500000 2.354550 11.0000 196.9666
1883 5 Au 79 4.325584 15.833333 4.709100 11.0000 196.9666
1884 5 Au 79 2.883723 16.666667 0.000000 11.0000 196.9666
1885 5 Au 79 2.883723 18.333333 4.709100 11.0000 196.9666
1886 5 Au 79 4.325584 19.166667 0.000000 11.0000 196.9666
1887 5 Au 79 2.883723 15.000000 2.354550 11.0000 196.9666
1888 5 Au 79 4.325584 17.500000 2.354550 11.0000 196.9666
1889 5 Au 79 4.325584 20.833333 4.709100 11.0000 196.9666
1890 5 Au 79 2.883723 21.666667 0.000000 11.0000 196.9666
1891 5 Au 79 2.883723 23.333333 4.709100 11.0000 196.9666
1892 5 Au 79 4.325584 24.166667 0.000000 11.0000 196.9666
1893 5 Au 79 2.883723 20.000000 2.354550 11.0000 196.9666
1894 5 Au 79 4.325584 22.500000 2.354550 11.0000 196.9666
1895 5 Au 79 4.325584 25.833333 4.709100 11.0000 196.9666
1896 5 Au 79 2.883723 26.666667 0.000000 11.0000 196.9666
1897 5 Au 79 2.883723 28.333333 4.709100 11.0000 196.9666
1898 5 Au 79 4.325584 29.166667 0.000000 11.0000 196.9666
1899 5 Au 79 2.883723 25.000000 2.354550 11.0000 196.9666
1900 5 Au 79 4.325584 27.500000 2.354550 11.0000 196.9666
1901 5 Au 79 7.209307 0.833333 4.709100 11.0000 196.9666
1902 5 Au 79 5.767446 1.666667 0.000000 11.0000 196.9666
1903 5 Au 79 5.767446 3.333333 4.709100 11.0000 196.9666
1904 5 Au 79 7.209307 4.166667 0.000000 11.0000 196.9666
1905 5 Au 79 5.767446 0.000000 2.354550 11.0000 196.9666
1906 5 Au 79 7.209307 2.500000 2.354550 11.0000 196.9666
1907 5 Au 79 7.209307 5.833333 4.709100 11.0000 196.9666
1908 5 Au 79 5.767446 6.666667 0.000000 11.0000 196.9666
1909 5 Au 79 5.767446 8.333333 4.709100 11.0000 196.9666
1910 5 Au 79 7.209307 9.166667 0.000000 11.0000 196.9666
1911 5 Au 79 5.767446 5.000000 2.354550 11.0000 196.9666
1912 5 Au 79 7.209307 7.500000 2.354550 11.0000 196.9666
1913 5 Au 79 7.209307 10.833333 4.709100 11.0000 196.9666
1914 5 Au 79 5.767446 11.666667 0.000000 11.0000 196.9666
1915 5 Au 79 5.767446 13.333333 4.709100 11.0000 196.9666
1916 5 Au 79 7.209307 14.166667 0.000000 11.0000 196.9666
1917 5 Au 79 5.767446 10.000000 2.354550 11.0000 196.9666
1918 5 Au 79 7.209307 12.500000 2.354550 11.0000 196.9666
1919 5 Au 79 7.209307 15.833333 4.709100 11.0000 196.9666
1920 5 Au 79 5.767446 16.666667 0.000000 11.0000 196.9666
1921 5 Au 79 5.767446 18.333333 4.709100 11.0000 196.9666
1922 5 Au 79 7.209307 19.166667 0.000000 11.0000 196.9666
1923 5 Au 79 5.767446 15.000000 2.354550 11.0000 196.9666
1924 5 Au 79 7.209307 17.500000 2.354550 11.0000 196.9666
1925 5 Au 79 7.209307 20.833333 4.709100 11.0000 196.9666
1926 5 Au 79 5.767446 21.666667 0.000000 11.0000 196.9666
1927 5 Au 79 5.767446 23.333333 4.709100 11.0000 196.9666
1928 5 Au 79 7.209307 24.166667 0.000000 11.0000 196.9666
1929 5 Au 79 5.767446 20.000000 2.354550 11.0000 196.9666
1930 5 Au 79 7.209307 22.500000 2.354550 11.0000 196.9666
1931 5 Au 79 7.209307 25.833333 4.709100 11.0000 196.9666
1932 5 Au 79 5.767446 26.666667 0.000000 11.0000 196.9666
1933 5 Au 79 5.767446 28.333333 4.709100 11.0000 196.9666
1934 5 Au 79 7.209307 29.166667 0.000000 11.0000 196.9666
1935 5 Au 79 5.767446 25.000000 2.354550 11.0000 196.9666
1936 5 Au 79 7.209307 27.500000 2.354550 11.0000 196.9666
1937 5 Au 79 10.093030 0.833333 4.709100 11.0000 196.9666
1938 5 Au 79 8.651169 1.666667 0.000000 11.0000 196.9666
1939 5 Au 79 8.651169 3.333333 4.709100 11.0000 196.9666
1940 5 Au 79 10.093030 4.166667 0.000000 11.0000 196.9666
1941 5 Au 79 8.651169 0.000000 2.354550 11.0000 196.9666
1942 5 Au 79 10.093030 2.500000 2.354550 11.0000 196.9666
1943 5 Au 79 10.093030 5.833333 4.709100 11.0000 196.9666
1944 5 Au 79 8.651169 6.666667 0.000000 11.0000 196.9666
1945 5 Au 79 8.651169 8.333333 4.709100 11.0000 196.9666
1946 5 Au 79 10.093030 9.166667 0.000000 11.0000 196.9666
1947 5 Au 79 8.651169 5.000000 2.354550 11.0000 196.9666
1948 5 Au 79 10.093030 7.500000 2.354550 11.0000 196.9666
1949 5 Au 79 10.093030 10.833333 4.709100 11.0000 196.9666
1950 5 Au 79 8.651169 11.666667 0.000000 11.0000 196.9666
1951 5 Au 79 8.651169 13.333333 4.709100 11.0000 196.9666
1952 5 Au 79 10.093030 14.166667 0.000000 11.0000 196.9666
1953 5 Au 79 8.651169 10.000000 2.354550 11.0000 196.9666
1954 5 Au 79 10.093030 12.500000 2.354550 11.0000 196.9666
1955 5 Au 79 10.093030 15.833333 4.709100 11.0000 196.9666
1956 5 Au 79 8.651169 16.666667 0.000000 11.0000 196.9666
1957 5 Au 79 8.651169 18.333333 4.709100 11.0000 196.9666
1958 5 Au 79 10.093030 19.166667 0.000000 11.0000 196.9666
1959 5 Au 79 8.651169 15.000000 2.354550 11.0000 196.9666
1960 5 Au 79 10.093030 17.500000 2.354550 11.0000 196.9666
1961 5 Au 79 10.093030 20.833333 4.709100 11.0000 196.9666
1962 5 Au 79 8.651169 21.666667 0.000000 11.0000 196.9666
1963 5 Au 79 8.651169 23.333333 4.709100 11.0000 196.9666
1964 5 Au 79 10.093030 24.166667 0.000000 11.0000 196.9666
1965 5 Au 79 8.651169 20.000000 2.354550 11.0000 196.9666
1966 5 Au 79 10.093030 22.500000 2.354550 11.0000 196.9666
1967 5 Au 79 10.093030 25.833333 4.709100 11.0000 196.9666
1968 5 Au 79 8.651169 26.666667 0.000000 11.0000 196.9666
1969 5 Au 79 8.651169 28.333333 4.709100 11.0000 196.9666
1970 5 Au 79 10.093030 29.166667 0.000000 11.0000 196.9666
1971 5 Au 79 8.651169 25.000000 2.354550 11.0000 196.9666
1972 5 Au 79 10.093030 27.500000 2.354550 11.0000 196.9666
1973 5 Au 79 12.976753 0.833333 4.709100 11.0000 196.9666
1974 5 Au 79 11.534892 1.666667 0.000000 11.0000 196.9666
1975 5 Au 79 11.534892 3.333333 4.709100 11.0000 196.9666
1976 5 Au 79 12.976753 4.166667 0.000000 11.0000 196.9666
1977 5 Au 79 11.534892 0.000000 2.354550 11.0000 196.9666
1978 5 Au 79 12.976753 2.500000 2.354550 11.0000 196.9666
1979 5 Au 79 12.976753 5.833333 4.709100 11.0000 196.9666
1980 5 Au 79 11.534892 6.666667 0.000000 11.0000 196.9666
1981 5 Au 79 11.534892 8.333333 4.709100 11.0000 196.9666
1982 5 Au 79 12.976753 9.166667 0.000000 11.0000 196.9666
1983 5 Au 79 11.534892 5.000000 2.354550 11.0000 196.9666
1984 5 Au 79 12.976753 7.500000 2.354550 11.0000 196.9666
1985 5 Au 79 12.976753 10.833333 4.709100 11.0000 196.9666
1986 5 Au 79 11.534892 11.666667 0.000000 11.0000 196.9666
1987 5 Au 79 11.534892 13.333333 4.709100 11.0000 196.9666
1988 5 Au 79 12.976753 14.166667 0.000000 11.0000 196.9666
1989 5 Au 79 11.534892 10.000000 2.354550 11.0000 196.9666
1990 5 Au 79 12.976753 12.500000 2.354550 11.0000 196.9666
1991 5 Au 79 12.976753 15.833333 4.709100 11.0000 196.9666
1992 5 Au 79 11.534892 16.666667 0.000000 11.0000 196.9666
1993 5 Au 79 11.534892 18.333333 4.709100 11.0000 196.9666
1994 5 Au 79 12.976753 19.166667 0.000000 11.0000 196.9666
1995 5 Au 79 11.534892 15.000000 2.354550 11.0000 196.9666
1996 5 Au 79 12.976753 17.500000 2.354550 11.0000 196.9666
1997 5 Au 79 12.976753 20.833333 4.709100 11.0000 196.9666
1998 5 Au 79 11.534892 21.666667 0.000000 11.0000 196.9666
1999 5 Au 79 11.534892 23.333333 4.709100 11.0000 196.9666
2000 5 Au 79 12.976753 24.166667 0.000000 11.0000 196.9666
2001 5 Au 79 11.534892 20.000000 2.354550 11.0000 196.9666
2002 5 Au 79 12.976753 22.500000 2.354550 11.0000 196.9666
2003 5 Au 79 12.976753 25.833333 4.709100 11.0000 196.9666
2004 5 Au 79 11.534892 26.666667 0.000000 11.0000 196.9666
2005 5 Au 79 11.534892 28.333333 4.709100 11.0000 196.9666
2006 5 Au 79 12.976753 29.166667 0.000000 11.0000 196.9666
2007 5 Au 79 11.534892 25.000000 2.354550 11.0000 196.9666
2008 5 Au 79 12.976753 27.500000 2.354550 11.0000 196.9666
2009 5 Au 79 15.860476 0.833333 4.709100 11.0000 196.9666
2010 5 Au 79 14.418614 1.666667 0.000000 11.0000 196.9666
2011 5 Au 79 14.418614 3.333333 4.709100 11.0000 196.9666
2012 5 Au 79 15.860476 4.166667 0.000000 11.0000 196.9666
2013 5 Au 79 14.418614 0.000000 2.354550 11.0000 196.9666
2014 5 Au 79 15.860476 2.500000 2.354550 11.0000 196.9666
2015 5 Au 79 15.860476 5.833333 4.709100 11.0000 196.9666
2016 5 Au 79 14.418614 6.666667 0.000000 11.0000 196.9666
2017 5 Au 79 14.418614 8.333333 4.709100 11.0000 196.9666
2018 5 Au 79 15.860476 9.166667 0.000000 11.0000 196.9666
2019 5 Au 79 14.418614 5.000000 2.354550 11.0000 196.9666
2020 5 Au 79 15.860476 7.500000 2.354550 11.0000 196.9666
2021 5 Au 79 15.860476 10.833333 4.709100 11.0000 196.9666
2022 5 Au 79 14.418614 11.666667 0.000000 11.0000 196.9666
2023 5 Au 79 14.418614 13.333333 4.709100 11.0000 196.9666
2024 5 Au 79 15.860476 14.166667 0.000000 11.0000 196.9666
2025 5 Au 79 14.418614 10.000000 2.354550 11.0000 196.9666
2026 5 Au 79 15.860476 12.500000 2.354550 11.0000 196.9666
2027 5 Au 79 15.860476 15.833333 4.709100 11.0000 196.9666
2028 5 Au 79 14.418614 16.666667 0.000000 11.0000 196.9666
2029 5 Au 79 14.418614 18.333333 4.709100 11.0000 196.9666
2030 5 Au 79 15.860476 19.166667 0.000000 11.0000 196.9666
2031 5 Au 79 14.418614 15.000000 2.354550 11.0000 196.9666
2032 5 Au 79 15.860476 17.500000 2.354550 11.0000 196.9666
2033 5 Au 79 15.860476 20.833333 4.709100 11.0000 196.9666
2034 5 Au 79 14.418614 21.666667 0.000000 11.0000 196.9666
2035 5 Au 79 14.418614 23.333333 4.709100 11.0000 196.9666
2036 5 Au 79 15.860476 24.166667 0.000000 11.0000 196.9666
2037 5 Au 79 14.418614 20.000000 2.354550 11.0000 196.9666
2038 5 Au 79 15.860476 22.500000 2.354550 11.0000 196.9666
2039 5 Au 79 15.860476 25.833333 4.709100 11.0000 196.9666
2040 5 Au 79 14.418614 26.666667 0.000000 11.0000 196.9666
2041 5 Au 79 14.418614 28.333333 4.709100 11.0000 196.9666
2042 5 Au 79 15.860476 29.166667 0.000000 11.0000 196.9666
2043 5 Au 79 14.418614 25.000000 2.354550 11.0000 196.9666
2044 5 Au 79 15.860476 27.500000 2.354550 11.0000 196.9666
2045 5 Au 79 18.744199 0.833333 4.709100 11.0000 196.9666
2046 5 Au 79 17.302337 1.666667 0.000000 11.0000 196.9666
2047 5 Au 79 17.302337 3.333333 4.709100 11.0000 196.9666
2048 5 Au 79 18.744199 4.166667 0.000000 11.0000 196.9666
2049 5 Au 79 17.302337 0.000000 2.354550 11.0000 196.9666
2050 5 Au 79 18.744199 2.500000 2.354550 11.0000 196.9666
2051 5 Au 79 18.744199 5.833333 4.709100 11.0000 196.9666
2052 5 Au 79 17.302337 6.666667 0.000000 11.0000 196.9666
2053 5 Au 79 17.302337 8.333333 4.709100 11.0000 196.9666
2054 5 Au 79 18.744199 9.166667 0.000000 11.0000 196.9666
2055 5 Au 79 17.302337 5.000000 2.354550 11.0000 196.9666
2056 5 Au 79 18.744199 7.500000 2.354550 11.0000 196.9666
2057 5 Au 79 18.744199 10.833333 4.709100 11.0000 196.9666
2058 5 Au 79 17.302337 11.666667 0.000000 11.0000 196.9666
2059 5 Au 79 17.302337 13.333333 4.709100 11.0000 196.9666
2060 5 Au 79 18.744199 14.166667 0.000000 11.0000 196.9666
2061 5 Au 79 17.302337 10.000000 2.354550 11.0000 196.9666
2062 5 Au 79 18.744199 12.500000 2.354550 11.0000 196.9666
2063 5 Au 79 18.744199 15.833333 4.709100 11.0000 196.9666
2064 5 Au 79 17.302337 16.666667 0.000000 11.0000 196.9666
2065 5 Au 79 17.302337 18.333333 4.709100 11.0000 196.9666
2066 5 Au 79 18.744199 19.166667 0.000000 11.0000 196.9666
2067 5 Au 79 17.302337 15.000000 2.354550 11.0000 196.9666
2068 5 Au 79 18.744199 17.500000 2.354550 11.0000 196.9666
2069 5 Au 79 18.744199 20.833333 4.709100 11.0000 196.9666
2070 5 Au 79 17.302337 21.666667 0.000000 11.0000 196.9666
2071 5 Au 79 17.302337 23.333333 4.709100 11.0000 196.9666
2072 5 Au 79 18.744199 24.166667 0.000000 11.0000 196.9666
2073 5 Au 79 17.302337 20.000000 2.354550 11.0000 196.9666
2074 5 Au 79 18.744199 22.500000 2.354550 11.0000 196.9666
2075 5 Au 79 18.744199 25.833333 4.709100 11.0000 196.9666
2076 5 Au 79 17.302337 26.666667 0.000000 11.0000 196.9666
2077 5 Au 79 17.302337 28.333333 4.709100 11.0000 196.9666
2078 5 Au 79 18.744199 29.166667 0.000000 11.0000 196.9666
2079 5 Au 79 17.302337 25.000000 2.354550 11.0000 196.9666
2080 5 Au 79 18.744199 27.500000 2.354550 11.0000 196.9666
2081 5 Au 79 21.627922 0.833333 4.709100 11.0000 196.9666
2082 5 Au 79 20.186060 1.666667 0.000000 11.0000 196.9666
2083 5 Au 79 20.186060 3.333333 4.709100 11.0000 196.9666
2084 5 Au 79 21.627922 4.166667 0.000000 11.0000 196.9666
2085 5 Au 79 20.186060 0.000000 2.354550 11.0000 196.9666
2086 5 Au 79 21.627922 2.500000 2.354550 11.0000 196.9666
2087 5 Au 79 21.627922 5.833333 4.709100 11.0000 196.9666
2088 5 Au 79 20.186060 6.666667 0.000000 11.0000 196.9666
2089 5 Au 79 20.186060 8.333333 4.709100 11.0000 196.9666
2090 5 Au 79 21.627922 9.166667 0.000000 11.0000 196.9666
2091 5 Au 79 20.186060 5.000000 2.354550 11.0000 196.9666
2092 5 Au 79 21.627922 7.500000 2.354550 11.0000 196.9666
2093 5 Au 79 21.627922 10.833333 4.709100 11.0000 196.9666
2094 5 Au 79 20.186060 11.666667 0.000000 11.0000 196.9666
2095 5 Au 79 20.186060 13.333333 4.709100 11.0000 196.9666
2096 5 Au 79 21.627922 14.166667 0.000000 11.0000 196.9666
2097 5 Au 79 20.186060 10.000000 2.354550 11.0000 196.9666
2098 5 Au 79 21.627922 12.500000 2.354550 11.0000 196.9666
2099 5 Au 79 21.627922 15.833333 4.709100 11.0000 196.9666
2100 5 Au 79 20.186060 16.666667 0.000000 11.0000 196.9666
2101 5 Au 79 20.186060 18.333333 4.709100 11.0000 196.9666
2102 5 Au 79 21.627922 19.166667 0.000000 11.0000 196.9666
2103 5 Au 79 20.186060 15.000000 2.354550 11.0000 196.9666
2104 5 Au 79 21.627922 17.500000 2.354550 11.0000 196.9666
2105 5 Au 79 21.627922 20.833333 4.709100 11.0000 196.9666
2106 5 Au 79 20.186060 21.666667 0.000000 11.0000 196.9666
2107 5 Au 79 20.186060 23.333333 4.709100 11.0000 196.9666
2108 5 Au 79 21.627922 24.166667 0.000000 11.0000 196.9666
2109 5 Au 79 20.186060 20.000000 2.354550 11.0000 196.9666
2110 5 Au 79 21.627922 22.500000 2.354550 11.0000 196.9666
2111 5 Au 79 21.627922 25.833333 4.709100 11.0000 196.9666
2112 5 Au 79 20.186060 26.666667 0.000000 11.0000 196.9666
2113 5 Au 79 20.186060 28.333333 4.709100 11.0000 196.9666
2114 5 Au 79 21.627922 29.166667 0.000000 11.0000 196.9666
2115 5 Au 79 20.186060 25.000000 2.354550 11.0000 196.9666
2116 5 Au 79 21.627922 27.500000 2.354550 11.0000 196.9666
2117 5 Au 79 1.441861 0.833333 47.368749 11.0000 196.9666
2118 5 Au 79 0.000000 1.666667 42.659650 11.0000 196.9666
2119 5 Au 79 0.000000 3.333333 47.368749 11.0000 196.9666
2120 5 Au 79 1.441861 4.166667 42.659650 11.0000 196.9666
2121 5 Au 79 0.000000 0.000000 45.014199 11.0000 196.9666
2122 5 Au 79 1.441861 2.500000 45.014199 11.0000 196.9666
2123 5 Au 79 1.441861 5.833333 47.368749 11.0000 196.9666
2124 5 Au 79 0.000000 6.666667 42.659650 11.0000 196.9666
2125 5 Au 79 0.000000 8.333333 47.368749 11.0000 196.9666
2126 5 Au 79 1.441861 9.166667 42.659650 11.0000 196.9666
2127 5 Au 79 0.000000 5.000000 45.014199 11.0000 196.9666
2128 5 Au 79 1.441861 7.500000 45.014199 11.0000 196.9666
2129 5 Au 79 1.441861 10.833333 47.368749 11.0000 196.9666
2130 5 Au 79 0.000000 11.666667 42.659650 11.0000 196.9666
2131 5 Au 79 0.000000 13.333333 47.368749 11.0000 196.9666
2132 5 Au 79 1.441861 14.166667 42.659650 11.0000 196.9666
2133 5 Au 79 0.000000 10.000000 45.014199 11.0000 196.9666
2134 5 Au 79 1.441861 12.500000 45.014199 11.0000 196.9666
2135 5 Au 79 1.441861 15.833333 47.368749 11.0000 196.9666
2136 5 Au 79 0.000000 16.666667 42.659650 11.0000 196.9666
2137 5 Au 79 0.000000 18.333333 47.368749 11.0000 196.9666
2138 5 Au 79 1.441861 19.166667 42.659650 11.0000 196.9666
2139 5 Au 79 0.000000 15.000000 45.014199 11.0000 196.9666
2140 5 Au 79 1.441861 17.500000 45.014199 11.0000 196.9666
2141 5 Au 79 1.441861 20.833333 47.368749 11.0000 196.9666
2142 5 Au 79 0.000000 21.666667 42.659650 11.0000 196.9666
2143 5 Au 79 0.000000 23.333333 47.368749 11.0000 196.9666
2144 5 Au 79 1.441861 24.166667 42.659650 11.0000 196.9666
2145 5 Au 79 0.000000 20.000000 45.014199 11.0000 196.9666
2146 5 Au 79 1.441861 22.500000 45.014199 11.0000 196.9666
2147 5 Au 79 1.441861 25.833333 47.368749 11.0000 196.9666
2148 5 Au 79 0.000000 26.666667 42.659650 11.0000 196.9666
2149 5 Au 79 0.000000 28.333333 47.368749 11.0000 196.9666
2150 5 Au 79 1.441861 29.166667 42.659650 11.0000 196.9666
2151 5 Au 79 0.000000 25.000000 45.014199 11.0000 196.9666
2152 5 Au 79 1.441861 27.500000 45.014199 11.0000 196.9666
2153 5 Au 79 4.325584 0.833333 47.368749 11.0000 196.9666
2154 5 Au 79 2.883723 1.666667 42.659650 11.0000 196.9666
2155 5 Au 79 2.883723 3.333333 47.368749 11.0000 196.9666
2156 5 Au 79 4.325584 4.166667 42.659650 11.0000 196.9666
2157 5 Au 79 2.883723 0.000000 45.014199 11.0000 196.9666
2158 5 Au 79 4.325584 2.500000 45.014199 11.0000 196.9666
2159 5 Au 79 4.325584 5.833333 47.368749 11.0000 196.9666
2160 5 Au 79 2.883723 6.666667 42.659650 11.0000 196.9666
2161 5 Au 79 2.883723 8.333333 47.368749 11.0000 196.9666
2162 5 Au 79 4.325584 9.166667 42.659650 11.0000 196.9666
2163 5 Au 79 2.883723 5.000000 45.014199 11.0000 196.9666
2164 5 Au 79 4.325584 7.500000 45.014199 11.0000 196.9666
2165 5 Au 79 4.325584 10.833333 47.368749 11.0000 196.9666
2166 5 Au 79 2.883723 11.666667 42.659650 11.0000 196.9666
2167 5 Au 79 2.883723 13.333333 47.368749 11.0000 196.9666
2168 5 Au 79 4.325584 14.166667 42.659650 11.0000 196.9666
2169 5 Au 79 2.883723 10.000000 45.014199 11.0000 196.9666
2170 5 Au 79 4.325584 12.500000 45.014199 11.0000 196.9666
2171 5 Au 79 4.325584 15.833333 47.368749 11.0000 196.9666
2172 5 Au 79 2.883723 16.666667 42.659650 11.0000 196.9666
2173 5 Au 79 2.883723 18.333333 47.368749 11.0000 196.9666
2174 5 Au 79 4.325584 19.166667 42.659650 11.0000 196.9666
2175 5 Au 79 2.883723 15.000000 45.014199 11.0000 196.9666
2176 5 Au 79 4.325584 17.500000 45.014199 11.0000 196.9666
2177 5 Au 79 4.325584 20.833333 47.368749 11.0000 196.9666
2178 5 Au 79 2.883723 21.666667 42.659650 11.0000 196.9666
2179 5 Au 79 2.883723 23.333333 47.368749 11.0000 196.9666
2180 5 Au 79 4.325584 24.166667 42.659650 11.0000 196.9666
2181 5 Au 79 2.883723 20.000000 45.014199 11.0000 196.9666
2182 5 Au 79 4.325584 22.500000 45.014199 11.0000 196.9666
2183 5 Au 79 4.325584 25.833333 47.368749 11.0000 196.9666
2184 5 Au 79 2.883723 26.666667 42.659650 11.0000 196.9666
2185 5 Au 79 2.883723 28.333333 47.368749 11.0000 196.9666
2186 5 Au 79 4.325584 29.166667 42.659650 11.0000 196.9666
2187 5 Au 79 2.883723 25.000000 45.014199 11.0000 196.9666
2188 5 Au 79 4.325584 27.500000 45.014199 11.0000 196.9666
2189 5 Au 79 7.209307 0.833333 47.368749 11.0000 196.9666
2190 5 Au 79 5.767446 1.666667 42.659650 11.0000 196.9666
2191 5 Au 79 5.767446 3.333333 47.368749 11.0000 196.9666
2192 5 Au 79 7.209307 4.166667 42.659650 11.0000 196.9666
2193 5 Au 79 5.767446 0.000000 45.014199 11.0000 196.9666
2194 5 Au 79 7.209307 2.500000 45.014199 11.0000 196.9666
2195 5 Au 79 7.209307 5.833333 47.368749 11.0000 196.9666
2196 5 Au 79 5.767446 6.666667 42.659650 11.0000 196.9666
2197 5 Au 79 5.767446 8.333333 47.368749 11.0000 196.9666
2198 5 Au 79 7.209307 9.166667 42.659650 11.0000 196.9666
2199 5 Au 79 5.767446 5.000000 45.014199 11.0000 196.9666
2200 5 Au 79 7.209307 7.500000 45.014199 11.0000 196.9666
2201 5 Au 79 7.209307 10.833333 47.368749 11.0000 196.9666
2202 5 Au 79 5.767446 11.666667 42.659650 11.0000 196.9666
2203 5 Au 79 5.767446 13.333333 47.368749 11.0000 196.9666
2204 5 Au 79 7.209307 14.166667 42.659650 11.0000 196.9666
2205 5 Au 79 5.767446 10.000000 45.014199 11.0000 196.9666
2206 5 Au 79 7.209307 12.500000 45.014199 11.0000 196.9666
2207 5 Au 79 7.209307 15.833333 47.368749 11.0000 196.9666
2208 5 Au 79 5.767446 16.666667 42.659650 11.0000 196.9666
2209 5 Au 79 5.767446 18.333333 47.368749 11.0000 196.9666
2210 5 Au 79 7.209307 19.166667 42.659650 11.0000 196.9666
2211 5 Au 79 5.767446 15.000000 45.014199 11.0000 196.9666
2212 5 Au 79 7.209307 17.500000 45.014199 11.0000 196.9666
2213 5 Au 79 7.209307 20.833333 47.368749 11.0000 196.9666
2214 5 Au 79 5.767446 21.666667 42.659650 11.0000 196.9666
2215 5 Au 79 5.767446 23.333333 47.368749 11.0000 196.9666
2216 5 Au 79 7.209307 24.166667 42.659650 11.0000 196.9666
2217 5 Au 79 5.767446 20.000000 45.014199 11.0000 196.9666
2218 5 Au 79 7.209307 22.500000 45.014199 11.0000 196.9666
2219 5 Au 79 7.209307 25.833333 47.368749 11.0000 196.9666
2220 5 Au 79 5.767446 26.666667 42.659650 11.0000 196.9666
2221 5 Au 79 5.767446 28.333333 47.368749 11.0000 196.9666
2222 5 Au 79 7.209307 29.166667 42.659650 11.0000 196.9666
2223 5 Au 79 5.767446 25.000000 45.014199 11.0000 196.9666
2224 5 Au 79 7.209307 27.500000 45.014199 11.0000 196.9666
2225 5 Au 79 10.093030 0.833333 47.368749 11.0000 196.9666
2226 5 Au 79 8.651169 1.666667 42.659650 11.0000 196.9666
2227 5 Au 79 8.651169 3.333333 47.368749 11.0000 196.9666
2228 5 Au 79 10.093030 4.166667 42.659650 11.0000 196.9666
2229 5 Au 79 8.651169 0.000000 45.014199 11.0000 196.9666
2230 5 Au 79 10.093030 2.500000 45.014199 11.0000 196.9666
2231 5 Au 79 10.093030 5.833333 47.368749 11.0000 196.9666
2232 5 Au 79 8.651169 6.666667 42.659650 11.0000 196.9666
2233 5 Au 79 8.651169 8.333333 47.368749 11.0000 196.9666
2234 5 Au 79 10.093030 9.166667 42.659650 11.0000 196.9666
2235 5 Au 79 8.651169 5.000000 45.014199 11.0000 196.9666
2236 5 Au 79 10.093030 7.500000 45.014199 11.0000 196.9666
2237 5 Au 79 10.093030 10.833333 47.368749 11.0000 196.9666
2238 5 Au 79 8.651169 11.666667 42.659650 11.0000 196.9666
2239 5 Au 79 8.651169 13.333333 47.368749 11.0000 196.9666
2240 5 Au 79 10.093030 14.166667 42.659650 11.0000 196.9666
2241 5 Au 79 8.651169 10.000000 45.014199 11.0000 196.9666
2242 5 Au 79 10.093030 12.500000 45.014199 11.0000 196.9666
2243 5 Au 79 10.093030 15.833333 47.368749 11.0000 196.9666
2244 5 Au 79 8.651169 16.666667 42.659650 11.0000 196.9666
2245 5 Au 79 8.651169 18.333333 47.368749 11.0000 196.9666
2246 5 Au 79 10.093030 19.166667 42.659650 11.0000 196.9666
2247 5 Au 79 8.651169 15.000000 45.014199 11.0000 196.9666
2248 5 Au 79 10.093030 17.500000 45.014199 11.0000 196.9666
2249 5 Au 79 10.093030 20.833333 47.368749 11.0000 196.9666
2250 5 Au 79 8.651169 21.666667 42.659650 11.0000 196.9666
2251 5 Au 79 8.651169 23.333333 47.368749 11.0000 196.9666
2252 5 Au 79 10.093030 24.166667 42.659650 11.0000 196.9666
2253 5 Au 79 8.651169 20.000000 45.014199 11.0000 196.9666
2254 5 Au 79 10.093030 22.500000 45.014199 11.0000 196.9666
2255 5 Au 79 10.093030 25.833333 47.368749 11.0000 196.9666
2256 5 Au 79 8.651169 26.666667 42.659650 11.0000 196.9666
2257 5 Au 79 8.651169 28.333333 47.368749 11.0000 196.9666
2258 5 Au 79 10.093030 29.166667 42.659650 11.0000 196.9666
2259 5 Au 79 8.651169 25.000000 45.014199 11.0000 196.9666
2260 5 Au 79 10.093030 27.500000 45.014199 11.0000 196.9666
2261 5 Au 79 12.976753 0.833333 47.368749 11.0000 196.9666
2262 5 Au 79 11.534892 1.666667 42.659650 11.0000 196.9666
2263 5 Au 79 11.534892 3.333333 47.368749 11.0000 196.9666
2264 5 Au 79 12.976753 4.166667 42.659650 11.0000 196.9666
2265 5 Au 79 11.534892 0.000000 45.014199 11.0000 196.9666
2266 5 Au 79 12.976753 2.500000 45.014199 11.0000 196.9666
2267 5 Au 79 12.976753 5.833333 47.368749 11.0000 196.9666
2268 5 Au 79 11.534892 6.666667 42.659650 11.0000 196.9666
2269 5 Au 79 11.534892 8.333333 47.368749 11.0000 196.9666
2270 5 Au 79 12.976753 9.166667 42.659650 11.0000 196.9666
2271 5 Au 79 11.534892 5.000000 45.014199 11.0000 196.9666
2272 5 Au 79 12.976753 7.500000 45.014199 11.0000 196.9666
2273 5 Au 79 12.976753 10.833333 47.368749 11.0000 196.9666
2274 5 Au 79 11.534892 11.666667 42.659650 11.0000 196.9666
2275 5 Au 79 11.534892 13.333333 47.368749 11.0000 196.9666
2276 5 Au 79 12.976753 14.166667 42.659650 11.0000 196.9666
2277 5 Au 79 11.534892 10.000000 45.014199 11.0000 196.9666
2278 5 Au 79 12.976753 12.500000 45.014199 11.0000 196.9666
2279 5 Au 79 12.976753 15.833333 47.368749 11.0000 196.9666
2280 5 Au 79 11.534892 16.666667 42.659650 11.0000 196.9666
2281 5 Au 79 11.534892 18.333333 47.368749 11.0000 196.9666
2282 5 Au 79 12.976753 19.166667 42.659650 11.0000 196.9666
2283 5 Au 79 11.534892 15.000000 45.014199 11.0000 196.9666
2284 5 Au 79 12.976753 17.500000 45.014199 11.0000 196.9666
2285 5 Au 79 12.976753 20.833333 47.368749 11.0000 196.9666
2286 5 Au 79 11.534892 21.666667 42.659650 11.0000 196.9666
2287 5 Au 79 11.534892 23.333333 47.368749 11.0000 196.9666
2288 5 Au 79 12.976753 24.166667 42.659650 11.0000 196.9666
2289 5 Au 79 11.534892 20.000000 45.014199 11.0000 196.9666
2290 5 Au 79 12.976753 22.500000 45.014199 11.0000 196.9666
2291 5 Au 79 12.976753 25.833333 47.368749 11.0000 196.9666
2292 5 Au 79 11.534892 26.666667 42.659650 11.0000 196.9666
2293 5 Au 79 11.534892 28.333333 47.368749 11.0000 196.9666
2294 5 Au 79 12.976753 29.166667 42.659650 11.0000 196.9666
2295 5 Au 79 11.534892 25.000000 45.014199 11.0000 196.9666
2296 5 Au 79 12.976753 27.500000 45.014199 11.0000 196.9666
2297 5 Au 79 15.860476 0.833333 47.368749 11.0000 196.9666
2298 5 Au 79 14.418614 1.666667 42.659650 11.0000 196.9666
2299 5 Au 79 14.418614 3.333333 47.368749 11.0000 196.9666
2300 5 Au 79 15.860476 4.166667 42.659650 11.0000 196.9666
2301 5 Au 79 14.418614 0.000000 45.014199 11.0000 196.9666
2302 5 Au 79 15.860476 2.500000 45.014199 11.0000 196.9666
2303 5 Au 79 15.860476 5.833333 47.368749 11.0000 196.9666
2304 5 Au 79 14.418614 6.666667 42.659650 11.0000 196.9666
2305 5 Au 79 14.418614 8.333333 47.368749 11.0000 196.9666
2306 5 Au 79 15.860476 9.166667 42.659650 11.0000 196.9666
2307 5 Au 79 14.418614 5.000000 45.014199 11.0000 196.9666
2308 5 Au 79 15.860476 7.500000 45.014199 11.0000 196.9666
2309 5 Au 79 15.860476 10.833333 47.368749 11.0000 196.9666
2310 5 Au 79 14.418614 11.666667 42.659650 11.0000 196.9666
2311 5 Au 79 14.418614 13.333333 47.368749 11.0000 196.9666
2312 5 Au 79 15.860476 14.166667 42.659650 11.0000 196.9666
2313 5 Au 79 14.418614 10.000000 45.014199 11.0000 196.9666
2314 5 Au 79 15.860476 12.500000 45.014199 11.0000 196.9666
2315 5 Au 79 15.860476 15.833333 47.368749 11.0000 196.9666
2316 5 Au 79 14.418614 16.666667 42.659650 11.0000 196.9666
2317 5 Au 79 14.418614 18.333333 47.368749 11.0000 196.9666
2318 5 Au 79 15.860476 19.166667 42.659650 11.0000 196.9666
2319 5 Au 79 14.418614 15.000000 45.014199 11.0000 196.9666
2320 5 Au 79 15.860476 17.500000 45.014199 11.0000 196.9666
2321 5 Au 79 15.860476 20.833333 47.368749 11.0000 196.9666
2322 5 Au 79 14.418614 21.666667 42.659650 11.0000 196.9666
2323 5 Au 79 14.418614 23.333333 47.368749 11.0000 196.9666
2324 5 Au 79 15.860476 24.166667 42.659650 11.0000 196.9666
2325 5 Au 79 14.418614 20.000000 45.014199 11.0000 196.9666
2326 5 Au 79 15.860476 22.500000 45.014199 11.0000 196.9666
2327 5 Au 79 15.860476 25.833333 47.368749 11.0000 196.9666
2328 5 Au 79 14.418614 26.666667 42.659650 11.0000 196.9666
2329 5 Au 79 14.418614 28.333333 47.368749 11.0000 196.9666
2330 5 Au 79 15.860476 29.166667 42.659650 11.0000 196.9666
2331 5 Au 79 14.418614 25.000000 45.014199 11.0000 196.9666
2332 5 Au 79 15.860476 27.500000 45.014199 11.0000 196.9666
2333 5 Au 79 18.744199 0.833333 47.368749 11.0000 196.9666
2334 5 Au 79 17.302337 1.666667 42.659650 11.0000 196.9666
2335 5 Au 79 17.302337 3.333333 47.368749 11.0000 196.9666
2336 5 Au 79 18.744199 4.166667 42.659650 11.0000 196.9666
2337 5 Au 79 17.302337 0.000000 45.014199 11.0000 196.9666
2338 5 Au 79 18.744199 2.500000 45.014199 11.0000 196.9666
2339 5 Au 79 18.744199 5.833333 47.368749 11.0000 196.9666
2340 5 Au 79 17.302337 6.666667 42.659650 11.0000 196.9666
2341 5 Au 79 17.302337 8.333333 47.368749 11.0000 196.9666
2342 5 Au 79 18.744199 9.166667 42.659650 11.0000 196.9666
2343 5 Au 79 17.302337 5.000000 45.014199 11.0000 196.9666
2344 5 Au 79 18.744199 7.500000 45.014199 11.0000 196.9666
2345 5 Au 79 18.744199 10.833333 47.368749 11.0000 196.9666
2346 5 Au 79 17.302337 11.666667 42.659650 11.0000 196.9666
2347 5 Au 79 17.302337 13.333333 47.368749 11.0000 196.9666
2348 5 Au 79 18.744199 14.166667 42.659650 11.0000 196.9666
2349 5 Au 79 17.302337 10.000000 45.014199 11.0000 196.9666
2350 5 Au 79 18.744199 12.500000 45.014199 11.0000 196.9666
2351 5 Au 79 18.744199 15.833333 47.368749 11.0000 196.9666
2352 5 Au 79 17.302337 16.666667 42.659650 11.0000 196.9666
2353 5 Au 79 17.302337 18.333333 47.368749 11.0000 196.9666
2354 5 Au 79 18.744199 19.166667 42.659650 11.0000 196.9666
2355 5 Au 79 17.302337 15.000000 45.014199 11.0000 196.9666
2356 5 Au 79 18.744199 17.500000 45.014199 11.0000 196.9666
2357 5 Au 79 18.744199 20.833333 47.368749 11.0000 196.9666
2358 5 Au 79 17.302337 21.666667 42.659650 11.0000 196.9666
2359 5 Au 79 17.302337 23.333333 47.368749 11.0000 196.9666
2360 5 Au 79 18.744199 24.166667 42.659650 11.0000 196.9666
2361 5 Au 79 17.302337 20.000000 45.014199 11.0000 196.9666
2362 5 Au 79 18.744199 22.500000 45.014199 11.0000 196.9666
2363 5 Au 79 18.744199 25.833333 47.368749 11.0000 196.9666
2364 5 Au 79 17.302337 26.666667 42.659650 11.0000 196.9666
2365 5 Au 79 17.302337 28.333333 47.368749 11.0000 196.9666
2366 5 Au 79 18.744199 29.166667 42.659650 11.0000 196.9666
2367 5 Au 79 17.302337 25.000000 45.014199 11.0000 196.9666
2368 5 Au 79 18.744199 27.500000 45.014199 11.0000 196.9666
2369 5 Au 79 21.627922 0.833333 47.368749 11.0000 196.9666
2370 5 Au 79 20.186060 1.666667 42.659650 11.0000 196.9666
2371 5 Au 79 20.186060 3.333333 47.368749 11.0000 196.9666
2372 5 Au 79 21.627922 4.166667 42.659650 11.0000 196.9666
2373 5 Au 79 20.186060 0.000000 45.014199 11.0000 196.9666
2374 5 Au 79 21.627922 2.500000 45.014199 11.0000 196.9666
2375 5 Au 79 21.627922 5.833333 47.368749 11.0000 196.9666
2376 5 Au 79 20.186060 6.666667 42.659650 11.0000 196.9666
2377 5 Au 79 20.186060 8.333333 47.368749 11.0000 196.9666
2378 5 Au 79 21.627922 9.166667 42.659650 11.0000 196.9666
2379 5 Au 79 20.186060 5.000000 45.014199 11.0000 196.9666
2380 5 Au 79 21.627922 7.500000 45.014199 11.0000 196.9666
2381 5 Au 79 21.627922 10.833333 47.368749 11.0000 196.9666
2382 5 Au 79 20.186060 11.666667 42.659650 11.0000 196.9666
2383 5 Au 79 20.186060 13.333333 47.368749 11.0000 196.9666
2384 5 Au 79 21.627922 14.166667 42.659650 11.0000 196.9666
2385 5 Au 79 20.186060 10.000000 45.014199 11.0000 196.9666
2386 5 Au 79 21.627922 12.500000 45.014199 11.0000 196.9666
2387 5 Au 79 21.627922 15.833333 47.368749 11.0000 196.9666
2388 5 Au 79 20.186060 16.666667 42.659650 11.0000 196.9666
2389 5 Au 79 20.186060 18.333333 47.368749 11.0000 196.9666
2390 5 Au 79 21.627922 19.166667 42.659650 11.0000 196.9666
2391 5 Au 79 20.186060 15.000000 45.014199 11.0000 196.9666
2392 5 Au 79 21.627922 17.500000 45.014199 11.0000 196.9666
2393 5 Au 79 21.627922 20.833333 47.368749 11.0000 196.9666
2394 5 Au 79 20.186060 21.666667 42.659650 11.0000 196.9666
2395 5 Au 79 20.186060 23.333333 47.368749 11.0000 196.9666
2396 5 Au 79 21.627922 24.166667 42.659650 11.0000 196.9666
2397 5 Au 79 20.186060 20.000000 45.014199 11.0000 196.9666
2398 5 Au 79 21.627922 22.500000 45.014199 11.0000 196.9666
2399 5 Au 79 21.627922 25.833333 47.368749 11.0000 196.9666
2400 5 Au 79 20.186060 26.666667 42.659650 11.0000 196.9666
2401 5 Au 79 20.186060 28.333333 47.368749 11.0000 196.9666
2402 5 Au 79 21.627922 29.166667 42.659650 11.0000 196.9666
2403 5 Au 79 20.186060 25.000000 45.014199 11.0000 196.9666
2404 5 Au 79 21.627922 27.500000 45.014199 11.0000 196.9666
2405 5 Au 79 1.441861 0.833333 54.432399 11.0000 196.9666
2406 5 Au 79 0.000000 1.666667 49.723299 11.0000 196.9666
2407 5 Au 79 0.000000 3.333333 54.432399 11.0000 196.9666
2408 5 Au 79 1.441861 4.166667 49.723299 11.0000 196.9666
2409 5 Au 79 0.000000 0.000000 52.077849 11.0000 196.9666
2410 5 Au 79 1.441861 2.500000 52.077849 11.0000 196.9666
2411 5 Au 79 1.441861 5.833333 54.432399 11.0000 196.9666
2412 5 Au 79 0.000000 6.666667 49.723299 11.0000 196.9666
2413 5 Au 79 0.000000 8.333333 54.432399 11.0000 196.9666
2414 5 Au 79 1.441861 9.166667 49.723299 11.0000 196.9666
2415 5 Au 79 0.000000 5.000000 52.077849 11.0000 196.9666
2416 5 Au 79 1.441861 7.500000 52.077849 11.0000 196.9666
2417 5 Au 79 1.441861 10.833333 54.432399 11.0000 196.9666
2418 5 Au 79 0.000000 11.666667 49.723299 11.0000 196.9666
2419 5 Au 79 0.000000 13.333333 54.432399 11.0000 196.9666
2420 5 Au 79 1.441861 14.166667 49.723299 11.0000 196.9666
2421 5 Au 79 0.000000 10.000000 52.077849 11.0000 196.9666
2422 5 Au 79 1.441861 12.500000 52.077849 11.0000 196.9666
2423 5 Au 79 1.441861 15.833333 54.432399 11.0000 196.9666
2424 5 Au 79 0.000000 16.666667 49.723299 11.0000 196.9666
2425 5 Au 79 0.000000 18.333333 54.432399 11.0000 196.9666
2426 5 Au 79 1.441861 19.166667 49.723299 11.0000 196.9666
2427 5 Au 79 0.000000 15.000000 52.077849 11.0000 196.9666
2428 5 Au 79 1.441861 17.500000 52.077849 11.0000 196.9666
2429 5 Au 79 1.441861 20.833333 54.432399 11.0000 196.9666
2430 5 Au 79 0.000000 21.666667 49.723299 11.0000 196.9666
2431 5 Au 79 0.000000 23.333333 54.432399 11.0000 196.9666
2432 5 Au 79 1.441861 24.166667 49.723299 11.0000 196.9666
2433 5 Au 79 0.000000 20.000000 52.077849 11.0000 196.9666
2434 5 Au 79 1.441861 22.500000 52.077849 11.0000 196.9666
2435 5 Au 79 1.441861 25.833333 54.432399 11.0000 196.9666
2436 5 Au 79 0.000000 26.666667 49.723299 11.0000 196.9666
2437 5 Au 79 0.000000 28.333333 54.432399 11.0000 196.9666
2438 5 Au 79 1.441861 29.166667 49.723299 11.0000 196.9666
2439 5 Au 79 0.000000 25.000000 52.077849 11.0000 196.9666
2440 5 Au 79 1.441861 27.500000 52.077849 11.0000 196.9666
2441 5 Au 79 4.325584 0.833333 54.432399 11.0000 196.9666
2442 5 Au 79 2.883723 1.666667 49.723299 11.0000 196.9666
2443 5 Au 79 2.883723 3.333333 54.432399 11.0000 196.9666
2444 5 Au 79 4.325584 4.166667 49.723299 11.0000 196.9666
2445 5 Au 79 2.883723 0.000000 52.077849 11.0000 196.9666
2446 5 Au 79 4.325584 2.500000 52.077849 11.0000 196.9666
2447 5 Au 79 4.325584 5.833333 54.432399 11.0000 196.9666
2448 5 Au 79 2.883723 6.666667 49.723299 11.0000 196.9666
2449 5 Au 79 2.883723 8.333333 54.432399 11.0000 196.9666
2450 5 Au 79 4.325584 9.166667 49.723299 11.0000 196.9666
2451 5 Au 79 2.883723 5.000000 52.077849 11.0000 196.9666
2452 5 Au 79 4.325584 7.500000 52.077849 11.0000 196.9666
2453 5 Au 79 4.325584 10.833333 54.432399 11.0000 196.9666
2454 5 Au 79 2.883723 11.666667 49.723299 11.0000 196.9666
2455 5 Au 79 2.883723 13.333333 54.432399 11.0000 196.9666
2456 5 Au 79 4.325584 14.166667 49.723299 11.0000 196.9666
2457 5 Au 79 2.883723 10.000000 52.077849 11.0000 196.9666
2458 5 Au 79 4.325584 12.500000 52.077849 11.0000 196.9666
2459 5 Au 79 4.325584 15.833333 54.432399 11.0000 196.9666
2460 5 Au 79 2.883723 16.666667 49.723299 11.0000 196.9666
2461 5 Au 79 2.883723 18.333333 54.432399 11.0000 196.9666
2462 5 Au 79 4.325584 19.166667 49.723299 11.0000 196.9666
2463 5 Au 79 2.883723 15.000000 52.077849 11.0000 196.9666
2464 5 Au 79 4.325584 17.500000 52.077849 11.0000 196.9666
2465 5 Au 79 4.325584 20.833333 54.432399 11.0000 196.9666
2466 5 Au 79 2.883723 21.666667 49.723299 11.0000 196.9666
2467 5 Au 79 2.883723 23.333333 54.432399 11.0000 196.9666
2468 5 Au 79 4.325584 24.166667 49.723299 11.0000 196.9666
2469 5 Au 79 2.883723 20.000000 52.077849 11.0000 196.9666
2470 5 Au 79 4.325584 22.500000 52.077849 11.0000 196.9666
2471 5 Au 79 4.325584 25.833333 54.432399 11.0000 196.9666
2472 5 Au 79 2.883723 26.666667 49.723299 11.0000 196.9666
2473 5 Au 79 2.883723 28.333333 54.432399 11.0000 196.9666
2474 5 Au 79 4.325584 29.166667 49.723299 11.0000 196.9666
2475 5 Au 79 2.883723 25.000000 52.077849 11.0000 196.9666
2476 5 Au 79 4.325584 27.500000 52.077849 11.0000 196.9666
2477 5 Au 79 7.209307 0.833333 54.432399 11.0000 196.9666
2478 5 Au 79 5.767446 1.666667 49.723299 11.0000 196.9666
2479 5 Au 79 5.767446 3.333333 54.432399 11.0000 196.9666
2480 5 Au 79 7.209307 4.166667 49.723299 11.0000 196.9666
2481 5 Au 79 5.767446 0.000000 52.077849 11.0000 196.9666
2482 5 Au 79 7.209307 2.500000 52.077849 11.0000 196.9666
2483 5 Au 79 7.209307 5.833333 54.432399 11.0000 196.9666
2484 5 Au 79 5.767446 6.666667 49.723299 11.0000 196.9666
2485 5 Au 79 5.767446 8.333333 54.432399 11.0000 196.9666
2486 5 Au 79 7.209307 9.166667 49.723299 11.0000 196.9666
2487 5 Au 79 5.767446 5.000000 52.077849 11.0000 196.9666
2488 5 Au 79 7.209307 7.500000 52.077849 11.0000 196.9666
2489 5 Au 79 7.209307 10.833333 54.432399 11.0000 196.9666
2490 5 Au 79 5.767446 11.666667 49.723299 11.0000 196.9666
2491 5 Au 79 5.767446 13.333333 54.432399 11.0000 196.9666
2492 5 Au 79 7.209307 14.166667 49.723299 11.0000 196.9666
2493 5 Au 79 5.767446 10.000000 52.077849 11.0000 196.9666
2494 5 Au 79 7.209307 12.500000 52.077849 11.0000 196.9666
2495 5 Au 79 7.209307 15.833333 54.432399 11.0000 196.9666
2496 5 Au 79 5.767446 16.666667 49.723299 11.0000 196.9666
2497 5 Au 79 5.767446 18.333333 54.432399 11.0000 196.9666
2498 5 Au 79 7.209307 19.166667 49.723299 11.0000 196.9666
2499 5 Au 79 5.767446 15.000000 52.077849 11.0000 196.9666
2500 5 Au 79 7.209307 17.500000 52.077849 11.0000 196.9666
2501 5 Au 79 7.209307 20.833333 54.432399 11.0000 196.9666
2502 5 Au 79 5.767446 21.666667 49.723299 11.0000 196.9666
2503 5 Au 79 5.767446 23.333333 54.432399 11.0000 196.9666
2504 5 Au 79 7.209307 24.166667 49.723299 11.0000 196.9666
2505 5 Au 79 5.767446 20.000000 52.077849 11.0000 196.9666
2506 5 Au 79 7.209307 22.500000 52.077849 11.0000 196.9666
2507 5 Au 79 7.209307 25.833333 54.432399 11.0000 196.9666
2508 5 Au 79 5.767446 26.666667 49.723299 11.0000 196.9666
2509 5 Au 79 5.767446 28.333333 54.432399 11.0000 196.9666
2510 5 Au 79 7.209307 29.166667 49.723299 11.0000 196.9666
2511 5 Au 79 5.767446 25.000000 52.077849 11.0000 196.9666
2512 5 Au 79 7.209307 27.500000 52.077849 11.0000 196.9666
2513 5 Au 79 10.093030 0.833333 54.432399 11.0000 196.9666
2514 5 Au 79 8.651169 1.666667 49.723299 11.0000 196.9666
2515 5 Au 79 8.651169 3.333333 54.432399 11.0000 196.9666
2516 5 Au 79 10.093030 4.166667 49.723299 11.0000 196.9666
2517 5 Au 79 8.651169 0.000000 52.077849 11.0000 196.9666
2518 5 Au 79 10.093030 2.500000 52.077849 11.0000 196.9666
2519 5 Au 79 10.093030 5.833333 54.432399 11.0000 196.9666
2520 5 Au 79 8.651169 6.666667 49.723299 11.0000 196.9666
2521 5 Au 79 8.651169 8.333333 54.432399 11.0000 196.9666
2522 5 Au 79 10.093030 9.166667 49.723299 11.0000 196.9666
2523 5 Au 79 8.651169 5.000000 52.077849 11.0000 196.9666
2524 5 Au 79 10.093030 7.500000 52.077849 11.0000 196.9666
2525 5 Au 79 10.093030 10.833333 54.432399 11.0000 196.9666
2526 5 Au 79 8.651169 11.666667 49.723299 11.0000 196.9666
2527 5 Au 79 8.651169 13.333333 54.432399 11.0000 196.9666
2528 5 Au 79 10.093030 14.166667 49.723299 11.0000 196.9666
2529 5 Au 79 8.651169 10.000000 52.077849 11.0000 196.9666
2530 5 Au 79 10.093030 12.500000 52.077849 11.0000 196.9666
2531 5 Au 79 10.093030 15.833333 54.432399 11.0000 196.9666
2532 5 Au 79 8.651169 16.666667 49.723299 11.0000 196.9666
2533 5 Au 79 8.651169 18.333333 54.432399 11.0000 196.9666
2534 5 Au 79 10.093030 19.166667 49.723299 11.0000 196.9666
2535 5 Au 79 8.651169 15.000000 52.077849 11.0000 196.9666
2536 5 Au 79 10.093030 17.500000 52.077849 11.0000 196.9666
2537 5 Au 79 10.093030 20.833333 54.432399 11.0000 196.9666
2538 5 Au 79 8.651169 21.666667 49.723299 11.0000 196.9666
2539 5 Au 79 8.651169 23.333333 54.432399 11.0000 196.9666
2540 5 Au 79 10.093030 24.166667 49.723299 11.0000 196.9666
2541 5 Au 79 8.651169 20.000000 52.077849 11.0000 196.9666
2542 5 Au 79 10.093030 22.500000 52.077849 11.0000 196.9666
2543 5 Au 79 10.093030 25.833333 54.432399 11.0000 196.9666
2544 5 Au 79 8.651169 26.666667 49.723299 11.0000 196.9666
2545 5 Au 79 8.651169 28.333333 54.432399 11.0000 196.9666
2546 5 Au 79 10.093030 29.166667 49.723299 11.0000 196.9666
2547 5 Au 79 8.651169 25.000000 52.077849 11.0000 196.9666
2548 5 Au 79 10.093030 27.500000 52.077849 11.0000 196.9666
2549 5 Au 79 12.976753 0.833333 54.432399 11.0000 196.9666
2550 5 Au 79 11.534892 1.666667 49.723299 11.0000 196.9666
2551 5 Au 79 11.534892 3.333333 54.432399 11.0000 196.9666
2552 5 Au 79 12.976753 4.166667 49.723299 11.0000 196.9666
2553 5 Au 79 11.534892 0.000000 52.077849 11.0000 196.9666
2554 5 Au 79 12.976753 2.500000 52.077849 11.0000 196.9666
2555 5 Au 79 12.976753 5.833333 54.432399 11.0000 196.9666
2556 5 Au 79 11.534892 6.666667 49.723299 11.0000 196.9666
2557 5 Au 79 11.534892 8.333333 54.432399 11.0000 196.9666
2558 5 Au 79 12.976753 9.166667 49.723299 11.0000 196.9666
2559 5 Au 79 11.534892 5.000000 52.077849 11.0000 196.9666
2560 5 Au 79 12.976753 7.500000 52.077849 11.0000 196.9666
2561 5 Au 79 12.976753 10.833333 54.432399 11.0000 196.9666
2562 5 Au 79 11.534892 11.666667 49.723299 11.0000 196.9666
2563 5 Au 79 11.534892 13.333333 54.432399 11.0000 196.9666
2564 5 Au 79 12.976753 14.166667 49.723299 11.0000 196.9666
2565 5 Au 79 11.534892 10.000000 52.077849 11.0000 196.9666
2566 5 Au 79 12.976753 12.500000 52.077849 11.0000 196.9666
2567 5 Au 79 12.976753 15.833333 54.432399 11.0000 196.9666
2568 5 Au 79 11.534892 16.666667 49.723299 11.0000 196.9666
2569 5 Au 79 11.534892 18.333333 54.432399 11.0000 196.9666
2570 5 Au 79 12.976753 19.166667 49.723299 11.0000 196.9666
2571 5 Au 79 11.534892 15.000000 52.077849 11.0000 196.9666
2572 5 Au 79 12.976753 17.500000 52.077849 11.0000 196.9666
2573 5 Au 79 12.976753 20.833333 54.432399 11.0000 196.9666
2574 5 Au 79 11.534892 21.666667 49.723299 11.0000 196.9666
2575 5 Au 79 11.534892 23.333333 54.432399 11.0000 196.9666
2576 5 Au 79 12.976753 24.166667 49.723299 11.0000 196.9666
2577 5 Au 79 11.534892 20.000000 52.077849 11.0000 196.9666
2578 5 Au 79 12.976753 22.500000 52.077849 11.0000 196.9666
2579 5 Au 79 12.976753 25.833333 54.432399 11.0000 196.9666
2580 5 Au 79 11.534892 26.666667 49.723299 11.0000 196.9666
2581 5 Au 79 11.534892 28.333333 54.432399 11.0000 196.9666
2582 5 Au 79 12.976753 29.166667 49.723299 11.0000 196.9666
2583 5 Au 79 11.534892 25.000000 52.077849 11.0000 196.9666
2584 5 Au 79 12.976753 27.500000 52.077849 11.0000 196.9666
2585 5 Au 79 15.860476 0.833333 54.432399 11.0000 196.9666
2586 5 Au 79 14.418614 1.666667 49.723299 11.0000 196.9666
2587 5 Au 79 14.418614 3.333333 54.432399 11.0000 196.9666
2588 5 Au 79 15.860476 4.166667 49.723299 11.0000 196.9666
2589 5 Au 79 14.418614 0.000000 52.077849 11.0000 196.9666
2590 5 Au 79 15.860476 2.500000 52.077849 11.0000 196.9666
2591 5 Au 79 15.860476 5.833333 54.432399 11.0000 196.9666
2592 5 Au 79 14.418614 6.666667 49.723299 11.0000 196.9666
2593 5 Au 79 14.418614 8.333333 54.432399 11.0000 196.9666
2594 5 Au 79 15.860476 9.166667 49.723299 11.0000 196.9666
2595 5 Au 79 14.418614 5.000000 52.077849 11.0000 196.9666
2596 5 Au 79 15.860476 7.500000 52.077849 11.0000 196.9666
2597 5 Au 79 15.860476 10.833333 54.432399 11.0000 196.9666
2598 5 Au 79 14.418614 11.666667 49.723299 11.0000 196.9666
2599 5 Au 79 14.418614 13.333333 54.432399 11.0000 196.9666
2600 5 Au 79 15.860476 14.166667 49.723299 11.0000 196.9666
2601 5 Au 79 14.418614 10.000000 52.077849 11.0000 196.9666
2602 5 Au 79 15.860476 12.500000 52.077849 11.0000 196.9666
2603 5 Au 79 15.860476 15.833333 54.432399 11.0000 196.9666
2604 5 Au 79 14.418614 16.666667 49.723299 11.0000 196.9666
2605 5 Au 79 14.418614 18.333333 54.432399 11.0000 196.9666
2606 5 Au 79 15.860476 19.166667 49.723299 11.0000 196.9666
2607 5 Au 79 14.418614 15.000000 52.077849 11.0000 196.9666
2608 5 Au 79 15.860476 17.500000 52.077849 11.0000 196.9666
2609 5 Au 79 15.860476 20.833333 54.432399 11.0000 196.9666
2610 5 Au 79 14.418614 21.666667 49.723299 11.0000 196.9666
2611 5 Au 79 14.418614 23.333333 54.432399 11.0000 196.9666
2612 5 Au 79 15.860476 24.166667 49.723299 11.0000 196.9666
2613 5 Au 79 14.418614 20.000000 52.077849 11.0000 196.9666
2614 5 Au 79 15.860476 22.500000 52.077849 11.0000 196.9666
2615 5 Au 79 15.860476 25.833333 54.432399 11.0000 196.9666
2616 5 Au 79 14.418614 26.666667 49.723299 11.0000 196.9666
2617 5 Au 79 14.418614 28.333333 54.432399 11.0000 196.9666
2618 5 Au 79 15.860476 29.166667 49.723299 11.0000 196.9666
2619 5 Au 79 14.418614 25.000000 52.077849 11.0000 196.9666
2620 5 Au 79 15.860476 27.500000 52.077849 11.0000 196.9666
2621 5 Au 79 18.744199 0.833333 54.432399 11.0000 196.9666
2622 5 Au 79 17.302337 1.666667 49.723299 11.0000 196.9666
2623 5 Au 79 17.302337 3.333333 54.432399 11.0000 196.9666
2624 5 Au 79 18.744199 4.166667 49.723299 11.0000 196.9666
2625 5 Au 79 17.302337 0.000000 52.077849 11.0000 196.9666
2626 5 Au 79 18.744199 2.500000 52.077849 11.0000 196.9666
2627 5 Au 79 18.744199 5.833333 54.432399 11.0000 196.9666
2628 5 Au 79 17.302337 6.666667 49.723299 11.0000 196.9666
2629 5 Au 79 17.302337 8.333333 54.432399 11.0000 196.9666
2630 5 Au 79 18.744199 9.166667 49.723299 11.0000 196.9666
2631 5 Au 79 17.302337 5.000000 52.077849 11.0000 196.9666
2632 5 Au 79 18.744199 7.500000 52.077849 11.0000 196.9666
2633 5 Au 79 18.744199 10.833333 54.432399 11.0000 196.9666
2634 5 Au 79 17.302337 11.666667 49.723299 11.0000 196.9666
2635 5 Au 79 17.302337 13.333333 54.432399 11.0000 196.9666
2636 5 Au 79 18.744199 14.166667 49.723299 11.0000 196.9666
2637 5 Au 79 17.302337 10.000000 52.077849 11.0000 196.9666
2638 5 Au 79 18.744199 12.500000 52.077849 11.0000 196.9666
2639 5 Au 79 18.744199 15.833333 54.432399 11.0000 196.9666
2640 5 Au 79 17.302337 16.666667 49.723299 11.0000 196.9666
2641 5 Au 79 17.302337 18.333333 54.432399 11.0000 196.9666
2642 5 Au 79 18.744199 19.166667 49.723299 11.0000 196.9666
2643 5 Au 79 17.302337 15.000000 52.077849 11.0000 196.9666
2644 5 Au 79 18.744199 17.500000 52.077849 11.0000 196.9666
2645 5 Au 79 18.744199 20.833333 54.432399 11.0000 196.9666
2646 5 Au 79 17.302337 21.666667 49.723299 11.0000 196.9666
2647 5 Au 79 17.302337 23.333333 54.432399 11.0000 196.9666
2648 5 Au 79 18.744199 24.166667 49.723299 11.0000 196.9666
2649 5 Au 79 17.302337 20.000000 52.077849 11.0000 196.9666
2650 5 Au 79 18.744199 22.500000 52.077849 11.0000 196.9666
2651 5 Au 79 18.744199 25.833333 54.432399 11.0000 196.9666
2652 5 Au 79 17.302337 26.666667 49.723299 11.0000 196.9666
2653 5 Au 79 17.302337 28.333333 54.432399 11.0000 196.9666
2654 5 Au 79 18.744199 29.166667 49.723299 11.0000 196.9666
2655 5 Au 79 17.302337 25.000000 52.077849 11.0000 196.9666
2656 5 Au 79 18.744199 27.500000 52.077849 11.0000 196.9666
2657 5 Au 79 21.627922 0.833333 54.432399 11.0000 196.9666
2658 5 Au 79 20.186060 1.666667 49.723299 11.0000 196.9666
2659 5 Au 79 20.186060 3.333333 54.432399 11.0000 196.9666
2660 5 Au 79 21.627922 4.166667 49.723299 11.0000 196.9666
2661 5 Au 79 20.186060 0.000000 52.077849 11.0000 196.9666
2662 5 Au 79 21.627922 2.500000 52.077849 11.0000 196.9666
2663 5 Au 79 21.627922 5.833333 54.432399 11.0000 196.9666
2664 5 Au 79 20.186060 6.666667 49.723299 11.0000 196.9666
2665 5 Au 79 20.186060 8.333333 54.432399 11.0000 196.9666
2666 5 Au 79 21.627922 9.166667 49.723299 11.0000 196.9666
2667 5 Au 79 20.186060 5.000000 52.077849 11.0000 196.9666
2668 5 Au 79 21.627922 7.500000 52.077849 11.0000 196.9666
2669 5 Au 79 21.627922 10.833333 54.432399 11.0000 196.9666
2670 5 Au 79 20.186060 11.666667 49.723299 11.0000 196.9666
2671 5 Au 79 20.186060 13.333333 54.432399 11.0000 196.9666
2672 5 Au 79 21.627922 14.166667 49.723299 11.0000 196.9666
2673 5 Au 79 20.186060 10.000000 52.077849 11.0000 196.9666
2674 5 Au 79 21.627922 12.500000 52.077849 11.0000 196.9666
2675 5 Au 79 21.627922 15.833333 54.432399 11.0000 196.9666
2676 5 Au 79 20.186060 16.666667 49.723299 11.0000 196.9666
2677 5 Au 79 20.186060 18.333333 54.432399 11.0000 196.9666
2678 5 Au 79 21.627922 19.166667 49.723299 11.0000 196.9666
2679 5 Au 79 20.186060 15.000000 52.077849 11.0000 196.9666
2680 5 Au 79 21.627922 17.500000 52.077849 11.0000 196.9666
2681 5 Au 79 21.627922 20.833333 54.432399 11.0000 196.9666
2682 5 Au 79 20.186060 21.666667 49.723299 11.0000 196.9666
2683 5 Au 79 20.186060 23.333333 54.432399 11.0000 196.9666
2684 5 Au 79 21.627922 24.166667 49.723299 11.0000 196.9666
2685 5 Au 79 20.186060 20.000000 52.077849 11.0000 196.9666
2686 5 Au 79 21.627922 22.500000 52.077849 11.0000 196.9666
2687 5 Au 79 21.627922 25.833333 54.432399 11.0000 196.9666
2688 5 Au 79 20.186060 26.666667 49.723299 11.0000 196.9666
2689 5 Au 79 20.186060 28.333333 54.432399 11.0000 196.9666
2690 5 Au 79 21.627922 29.166667 49.723299 11.0000 196.9666
2691 5 Au 79 20.186060 25.000000 52.077849 11.0000 196.9666
2692 5 Au 79 21.627922 27.500000 52.077849 11.0000 196.9666
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 450.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -210 209 Points: 420
PW_GRID| Bounds 2 -275 274 Points: 550
PW_GRID| Bounds 3 -525 524 Points: 1050
PW_GRID| Volume element (a.u.^3) 0.1094E-02 Volume (a.u.^3) 265241.1407
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 60637500.0 60637500 60637500
PW_GRID| G-Rays 144375.0 144375 144375
PW_GRID| Real Space Points 60637500.0 60637500 60637500
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 150.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -126 125 Points: 252
PW_GRID| Bounds 2 -157 157 Points: 315
PW_GRID| Bounds 3 -297 296 Points: 594
PW_GRID| Volume element (a.u.^3) 0.5625E-02 Volume (a.u.^3) 265241.1407
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 11787930.0 11789064 11787552
PW_GRID| G-Rays 46777.5 46782 46776
PW_GRID| Real Space Points 11787930.0 11787930 11787930
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -70 69 Points: 140
PW_GRID| Bounds 2 -94 94 Points: 189
PW_GRID| Bounds 3 -175 174 Points: 350
PW_GRID| Volume element (a.u.^3) 0.2864E-01 Volume (a.u.^3) 265241.1407
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2315250.0 2315600 2314900
PW_GRID| G-Rays 16537.5 16540 16535
PW_GRID| Real Space Points 2315250.0 2315250 2315250
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -42 41 Points: 84
PW_GRID| Bounds 2 -52 52 Points: 105
PW_GRID| Bounds 3 -99 98 Points: 198
PW_GRID| Volume element (a.u.^3) 0.1519 Volume (a.u.^3) 265241.1407
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 436590.0 436632 436464
PW_GRID| G-Rays 5197.5 5198 5196
PW_GRID| Real Space Points 436590.0 436590 436590
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -24 23 Points: 48
PW_GRID| Bounds 2 -31 31 Points: 63
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.7309 Volume (a.u.^3) 265241.1407
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 90720.0 90768 90672
PW_GRID| G-Rays 1890.0 1891 1889
PW_GRID| Real Space Points 90720.0 90720 90720
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -210 209 Points: 420
RS_GRID| Bounds 2 -275 274 Points: 550
RS_GRID| Bounds 3 -525 524 Points: 1050
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 43
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 348.5 349 348
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -126 125 Points: 252
RS_GRID| Bounds 2 -157 157 Points: 315
RS_GRID| Bounds 3 -297 296 Points: 594
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 202.5 203 202
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -70 69 Points: 140
RS_GRID| Bounds 2 -94 94 Points: 189
RS_GRID| Bounds 3 -175 174 Points: 350
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -42 41 Points: 84
RS_GRID| Bounds 2 -52 52 Points: 105
RS_GRID| Bounds 3 -99 98 Points: 198
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -24 23 Points: 48
RS_GRID| Bounds 2 -31 31 Points: 63
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
------------------------------ Linear scaling SCF -----------------------------
eps_scf: 0.100E-05
eps_filter: 0.000E+00
mixing_fraction: 0.450E+00
max_scf: 100
fixed chemical potential (mu) F
has unit metric: F
Computing inv(S): F
Computing sqrt(S): F
Computing S preconditioner F
S sqrt method: NEWTONSCHULZ
S sqrt order: 3
Extrapolation order: 4
Use single precision matrices F
S preconditioner type NONE
Polarized Atomic Orbitals (PAO) F
Purification method Trace resetting 4th order
Cluster type ATOMIC
Computing Chebyshev FALSE
Using PAO F
-------------------------------------------------------------------------------
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.261814E-01 -5.246264729087
2 0.905236E-02 -5.246529568708
3 0.681743E-04 -5.246565167452
4 0.792827E-08 -5.246565169473
Energy components [Hartree] Total Energy :: -5.246565169473
Band Energy :: -1.058732595430
Kinetic Energy :: 3.518928170589
Potential Energy :: -8.765493340062
Virial (-V/T) :: 2.490955460053
Core Energy :: -8.429377169956
XC Energy :: -1.450183342358
Coulomb Energy :: 4.632995342842
Total Pseudopotential Energy :: -11.978048809389
Local Pseudopotential Energy :: -12.816738187351
Nonlocal Pseudopotential Energy :: 0.838689377962
Confinement :: 0.297434688432
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.410911 -11.181458
1 1 2.000 -0.118455 -3.223332
Total Electron Density at R=0: 0.001337
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.250972E-02 -0.375256815885
2 0.570752E-04 -0.375258666164
3 0.832405E-09 -0.375258667122
Energy components [Hartree] Total Energy :: -0.375258667122
Band Energy :: -0.076317618391
Kinetic Energy :: 0.771356566341
Potential Energy :: -1.146615233463
Virial (-V/T) :: 1.486491829455
Core Energy :: -0.456090715790
XC Energy :: -0.314218627334
Coulomb Energy :: 0.395050676003
Total Pseudopotential Energy :: -1.238482237174
Local Pseudopotential Energy :: -1.238482237174
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.110349550431
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.076318 -2.076708
Total Electron Density at R=0: 0.425022
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.702811 -15.577904332270
2 0.612408 -15.588447180504
3 0.955344E-02 -15.655871208406
4 0.223754E-02 -15.655885053552
5 0.157183E-02 -15.655885461027
6 0.124953E-02 -15.655885607150
7 0.312011E-06 -15.655885858066
Energy components [Hartree] Total Energy :: -15.655885858066
Band Energy :: -2.983128125584
Kinetic Energy :: 11.754765134683
Potential Energy :: -27.410650992749
Virial (-V/T) :: 2.331875684345
Core Energy :: -26.153522949071
XC Energy :: -3.157392363346
Coulomb Energy :: 13.655029454351
Total Pseudopotential Energy :: -37.943026860963
Local Pseudopotential Energy :: -39.220419683052
Nonlocal Pseudopotential Energy :: 1.277392822089
Confinement :: 0.347387772086
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.861522 -23.443215
1 1 4.000 -0.315021 -8.572154
Total Electron Density at R=0: 0.000093
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.506127E-01 -9.947327174035
2 0.268535E-01 -9.947806097329
3 0.416209E-04 -9.948003730091
4 0.374461E-07 -9.948003730535
Energy components [Hartree] Total Energy :: -9.948003730535
Band Energy :: -2.105895662988
Kinetic Energy :: 3.753358161068
Potential Energy :: -13.701361891603
Virial (-V/T) :: 3.650427511480
Core Energy :: -16.361135329452
XC Energy :: -2.059734796104
Coulomb Energy :: 8.472866395021
Total Pseudopotential Energy :: -20.171145086058
Local Pseudopotential Energy :: -22.366310416427
Nonlocal Pseudopotential Energy :: 2.195165330369
Confinement :: 0.566515955377
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.599768 -16.320517
1 1 4.000 -0.226590 -6.165825
Total Electron Density at R=0: 0.000005
Guess for atomic kind: Au
Electronic structure
Total number of core electrons 68.00
Total number of valence electrons 11.00
Total number of electrons 79.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00 2.00] 1.00
P [ 6.00 6.00 6.00 6.00]
D [ 10.00 10.00]10.00
F [ 14.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 3.06255 -32.277758549053
2 0.861171 -32.778076724500
3 0.116740 -32.926391871379
4 0.102783E-01 -32.927942360251
5 0.438593E-02 -32.927952691607
6 0.274140E-02 -32.927954090130
7 0.400899E-04 -32.927954985822
8 0.314090E-06 -32.927954986014
Energy components [Hartree] Total Energy :: -32.927954986014
Band Energy :: -2.476171409954
Kinetic Energy :: 24.537952510546
Potential Energy :: -57.465907496560
Virial (-V/T) :: 2.341919419392
Core Energy :: -59.873540179719
XC Energy :: -5.078741520439
Coulomb Energy :: 32.024326714144
Total Pseudopotential Energy :: -84.515778514097
Local Pseudopotential Energy :: -67.260358249140
Nonlocal Pseudopotential Energy :: -17.255420264958
Confinement :: 1.042858238323
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.189225 -5.149066
1 2 10.000 -0.228695 -6.223099
Total Electron Density at R=0: 0.000018
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
16572 16572.000 1.000
Energy with the initial guess: -43317.591082474
Number of CSR non-zero elements: 399736198
Percentage CSR non-zero elements: 22.05
Starting Transport
Contact BW 163
2 total processes killed (some possibly by mpirun during cleanup)
-------------- next part --------------
ERROR IN LINE 452 OF FILE Density.C
terminate called after throwing an instance of 'std::exception'
what(): std::exception
[n340:57285] *** Process received signal ***
[n340:57285] Signal: Aborted (6)
[n340:57285] Signal code: (-6)
[n340:57285] [ 0] /usr/lib64/libpthread.so.0(+0xf5d0)[0x2b69e8ae35d0]
[n340:57285] [ 1] /usr/lib64/libc.so.6(gsignal+0x37)[0x2b69eaa222c7]
[n340:57285] [ 2] /usr/lib64/libc.so.6(abort+0x148)[0x2b69eaa239b8]
[n340:57285] [ 3] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x8bc53)[0x2b69e988cc53]
[n340:57285] [ 4] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x91db6)[0x2b69e9892db6]
[n340:57285] [ 5] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x90ea9)[0x2b69e9891ea9]
[n340:57285] [ 6] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(__gxx_personality_v0+0x2c5)[0x2b69e98927f5]
[n340:57285] [ 7] /ichec/packages/gcc/8.2.0/lib64/libgcc_s.so.1(+0x10523)[0x2b69ea7e4523]
[n340:57285] [ 8] /ichec/packages/gcc/8.2.0/lib64/libgcc_s.so.1(_Unwind_RaiseException+0x2b1)[0x2b69ea7e4a81]
[n340:57285] [ 9] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(__cxa_throw+0x37)[0x2b69e9893017]
[n340:57285] [10] transport[0x434ba3]
[n340:57285] [11] transport[0x45a336]
[n340:57285] [12] transport[0x45a01c]
[n340:57285] [13] transport[0x459c65]
[n340:57285] [14] transport[0x4599e9]
[n340:57285] [15] transport[0x4581d7]
[n340:57285] [16] transport[0x456a51]
[n340:57285] [17] transport[0x45d2ae]
[n340:57285] [18] transport[0x45c330]
[n340:57285] [19] transport[0x47ef4f]
[n340:57285] [20] transport[0xb47174]
[n340:57285] [21] transport[0xa906fb]
[n340:57285] [22] transport[0xa964f8]
[n340:57285] [23] transport[0x6ad220]
[n340:57285] [24] transport[0xafd33a]
[n340:57285] [25] transport[0xb00cae]
[n340:57285] [26] transport[0x4ad252]
[n340:57285] [27] transport[0xb5ce1c]
[n340:57285] [28] transport[0x484b3d]
[n340:57285] [29] transport[0x426be0]
[n340:57285] *** End of error message ***
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 57285 on node n340 exited on signal 6 (Aborted).
--------------------------------------------------------------------------
-------------- next part --------------
ERROR IN LINE 140 OF FILE ParallelEig.C
ERROR IN LINE 437 OF FILE GetSingularities.C
ERROR IN LINE 125 OF FILE GetSingularities.C
ERROR IN LINE 408 OF FILE EnergyVector.C
ERROR IN LINE 40 OF FILE EnergyVector.C
terminate called after throwing an instance of 'std::exception'
what(): std::exception
[n341:81040] *** Process received signal ***
[n341:81040] Signal: Aborted (6)
[n341:81040] Signal code: (-6)
[n341:81040] [ 0] /usr/lib64/libpthread.so.0(+0xf5d0)[0x2b8a5f8435d0]
[n341:81040] [ 1] /usr/lib64/libc.so.6(gsignal+0x37)[0x2b8a617822c7]
[n341:81040] [ 2] /usr/lib64/libc.so.6(abort+0x148)[0x2b8a617839b8]
[n341:81040] [ 3] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x8bc53)[0x2b8a605ecc53]
[n341:81040] [ 4] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x91db6)[0x2b8a605f2db6]
[n341:81040] [ 5] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x91df1)[0x2b8a605f2df1]
[n341:81040] [ 6] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x92024)[0x2b8a605f3024]
[n341:81040] [ 7] transport[0x47efb3]
[n341:81040] [ 8] transport[0xb47174]
[n341:81040] [ 9] transport[0xa906fb]
[n341:81040] [10] transport[0xa964f8]
[n341:81040] [11] transport[0x6ad220]
[n341:81040] [12] transport[0xafd33a]
[n341:81040] [13] transport[0xb00cae]
[n341:81040] [14] transport[0x4ad252]
[n341:81040] [15] transport[0xb5ce1c]
[n341:81040] [16] transport[0x484b3d]
[n341:81040] [17] transport[0x426be0]
[n341:81040] [18] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b8a6176e495]
[n341:81040] [19] transport[0x426aaf]
[n341:81040] *** End of error message ***
ERROR IN LINE 140 OF FILE ParallelEig.C
ERROR IN LINE 437 OF FILE GetSingularities.C
ERROR IN LINE 125 OF FILE GetSingularities.C
ERROR IN LINE 408 OF FILE EnergyVector.C
ERROR IN LINE 40 OF FILE EnergyVector.C
terminate called after throwing an instance of 'std::exception'
what(): std::exception
[n341:81039] *** Process received signal ***
[n341:81039] Signal: Aborted (6)
[n341:81039] Signal code: (-6)
[n341:81039] [ 0] /usr/lib64/libpthread.so.0(+0xf5d0)[0x2b17bed565d0]
[n341:81039] [ 1] /usr/lib64/libc.so.6(gsignal+0x37)[0x2b17c0c952c7]
[n341:81039] [ 2] /usr/lib64/libc.so.6(abort+0x148)[0x2b17c0c969b8]
[n341:81039] [ 3] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x8bc53)[0x2b17bfaffc53]
[n341:81039] [ 4] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x91db6)[0x2b17bfb05db6]
[n341:81039] [ 5] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x91df1)[0x2b17bfb05df1]
[n341:81039] [ 6] /ichec/packages/gcc/8.2.0/lib64/libstdc++.so.6(+0x92024)[0x2b17bfb06024]
[n341:81039] [ 7] transport[0x47efb3]
[n341:81039] [ 8] transport[0xb47174]
[n341:81039] [ 9] transport[0xa906fb]
[n341:81039] [10] transport[0xa964f8]
[n341:81039] [11] transport[0x6ad220]
[n341:81039] [12] transport[0xafd33a]
[n341:81039] [13] transport[0xb00cae]
[n341:81039] [14] transport[0x4ad252]
[n341:81039] [15] transport[0xb5ce1c]
[n341:81039] [16] transport[0x484b3d]
[n341:81039] [17] transport[0x426be0]
[n341:81039] [18] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b17c0c81495]
[n341:81039] [19] transport[0x426aaf]
[n341:81039] *** End of error message ***
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 81039 on node n341 exited on signal 6 (Aborted).
--------------------------------------------------------------------------
-------------- next part --------------
**** **** ****** ** PROGRAM STARTED AT 2022-06-27 15:52:08.982
***** ** *** *** ** PROGRAM STARTED ON n340
** **** ****** PROGRAM STARTED BY cazade
***** ** ** ** ** PROGRAM PROCESS ID 57285
**** ** ******* ** PROGRAM STARTED IN /ichec/work/ulphy046b/cazade/nijhuis/
trans-cp2k/test
CP2K| version string: CP2K version 8.2
CP2K| source code revision number: git:310b7ab
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm spglib lib
CP2K| vori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jun 23 14:59:26 IST 2022
CP2K| Program compiled on login-staff1.kay.ichec.ie
CP2K| Program compiled for kay_gfortran
CP2K| Data directory path /ichec/packages/cp2k/src/cp2k-8.2.0/data
CP2K| Input file name gnr.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_ZIJLSTRA
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name gnr.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name gnr
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library SCALAP
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 10
GLOBAL| Number of threads for this process 4
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 1583963896 1583963896 1583963896 1583963896
MEMORY| MemFree 1571375300 1571375300 1571375300 1571375300
MEMORY| Buffers 31640 31640 31640 31640
MEMORY| Cached 608136 608136 608136 608136
MEMORY| Slab 446764 446764 446764 446764
MEMORY| SReclaimable 67728 67728 67728 67728
MEMORY| MemLikelyFree 1572082804 1572082804 1572082804 1572082804
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 3929.600000
CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000000
CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 39.296 |c| = 39.296000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL| Volume [angstrom^3]: 3929.600000
CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000000
CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000000
CELL| Vector c [angstrom]: 0.000 0.000 39.296 |c| = 39.296000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 3929.600000
CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000000
CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000000
CELL_REF| Vector c [angstrom 0.000 0.000 39.296 |c| = 39.296000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 100.0
QS| Multi grid cutoff [a.u.]: 1) grid level 100.0
QS| 2) grid level 33.3
QS| 3) grid level 11.1
QS| 4) grid level 3.7
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 64
Orbital Basis Set 3SP-GTH
Number of orbital shell sets: 3
Number of orbital shells: 6
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 12
Number of spherical basis functions: 12
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 3.358274 1.768061
1 2 2px 3.358274 6.480152
1 2 2py 3.358274 6.480152
1 2 2pz 3.358274 6.480152
2 1 1s 0.769758 0.585701
2 2 2px 0.769758 1.027739
2 2 2py 0.769758 1.027739
2 2 2pz 0.769758 1.027739
3 1 1s 0.200038 0.213179
3 2 2px 0.200038 0.190691
3 2 2py 0.200038 0.190691
3 2 2pz 0.200038 0.190691
Atomic covalent radius [Angstrom]: 0.770
Atomic van der Waals radius [Angstrom]: 1.700
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
2. Atomic kind: H Number of atoms: 32
Orbital Basis Set 3SP-GTH
Number of orbital shell sets: 3
Number of orbital shells: 6
Number of primitive Cartesian functions: 3
Number of Cartesian basis functions: 12
Number of spherical basis functions: 12
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 4.833670 2.323367
1 2 2px 4.833670 10.216128
1 2 2py 4.833670 10.216128
1 2 2pz 4.833670 10.216128
2 1 1s 0.796299 0.600782
2 2 2px 0.796299 1.072223
2 2 2py 0.796299 1.072223
2 2 2pz 0.796299 1.072223
3 1 1s 0.170399 0.189021
3 2 2px 0.170399 0.156054
3 2 2py 0.170399 0.156054
3 2 2pz 0.170399 0.156054
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 96
- Shell sets: 288
- Shells: 576
- Primitive Cartesian functions: 288
- Cartesian basis functions: 1152
- Spherical basis functions: 1152
Maximum angular momentum of- Orbital basis functions: 1
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 10 processors
PW_GRID| Real space group dimensions 10 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -44 43 Points: 88
PW_GRID| Bounds 2 -44 43 Points: 88
PW_GRID| Bounds 3 -168 167 Points: 336
PW_GRID| Volume element (a.u.^3) 0.1019E-01 Volume (a.u.^3) 26518.2556
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 260198.4 260216 260128
PW_GRID| G-Rays 2956.8 2957 2956
PW_GRID| Real Space Points 260198.4 266112 236544
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 10 processors
PW_GRID| Real space group dimensions 10 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -25 24 Points: 50
PW_GRID| Bounds 2 -25 24 Points: 50
PW_GRID| Bounds 3 -99 98 Points: 198
PW_GRID| Volume element (a.u.^3) 0.5357E-01 Volume (a.u.^3) 26518.2556
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 49500.0 50650 48350
PW_GRID| G-Rays 990.0 1013 967
PW_GRID| Real Space Points 49500.0 49500 49500
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 10 processors
PW_GRID| Real space group dimensions 10 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -15 14 Points: 30
PW_GRID| Bounds 3 -56 55 Points: 112
PW_GRID| Volume element (a.u.^3) 0.2631 Volume (a.u.^3) 26518.2556
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 10080.0 10320 9870
PW_GRID| G-Rays 336.0 344 329
PW_GRID| Real Space Points 10080.0 10080 10080
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 10 processors
PW_GRID| Real space group dimensions 10 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -33 32 Points: 66
PW_GRID| Volume element (a.u.^3) 1.240 Volume (a.u.^3) 26518.2556
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2138.4 2232 2052
PW_GRID| G-Rays 118.8 124 114
PW_GRID| Real Space Points 2138.4 2376 1188
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -44 43 Points: 88
RS_GRID| Bounds 2 -44 43 Points: 88
RS_GRID| Bounds 3 -168 167 Points: 336
RS_GRID| Real space distribution over 10 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 15
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 63.6 64 63
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -25 24 Points: 50
RS_GRID| Bounds 2 -25 24 Points: 50
RS_GRID| Bounds 3 -99 98 Points: 198
RS_GRID| Real space distribution over 10 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 17
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 53.8 54 53
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -15 14 Points: 30
RS_GRID| Bounds 3 -56 55 Points: 112
RS_GRID| Real space distribution over 10 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 20
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 51.2 52 51
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -33 32 Points: 66
RS_GRID| Real space distribution over 10 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 13
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 32.6 33 32
------------------------------ Linear scaling SCF -----------------------------
eps_scf: 0.100E-11
eps_filter: 0.000E+00
mixing_fraction: 0.450E+00
max_scf: 0
fixed chemical potential (mu) F
has unit metric: F
Computing inv(S): F
Computing sqrt(S): F
Computing S preconditioner F
S sqrt method: NEWTONSCHULZ
S sqrt order: 3
Extrapolation order: 4
Use single precision matrices F
S preconditioner type NONE
Polarized Atomic Orbitals (PAO) F
Purification method Trace resetting 4th order
Cluster type ATOMIC
Computing Chebyshev FALSE
Using PAO F
-------------------------------------------------------------------------------
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.926164E-01 -5.259518679384
2 0.520396E-01 -5.263679547049
3 0.127304E-03 -5.265313319518
4 0.104701E-04 -5.265313326248
5 0.444070E-07 -5.265313326290
Energy components [Hartree] Total Energy :: -5.265313326290
Band Energy :: -1.237739628615
Kinetic Energy :: 3.443995649744
Potential Energy :: -8.709308976034
Virial (-V/T) :: 2.528838553174
Core Energy :: -8.324555291272
XC Energy :: -1.396377891913
Coulomb Energy :: 4.455619856895
Total Pseudopotential Energy :: -11.800062747342
Local Pseudopotential Energy :: -12.447088870749
Nonlocal Pseudopotential Energy :: 0.647026123407
Confinement :: 0.315118063263
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.465178 -12.658131
1 1 2.000 -0.153692 -4.182173
Total Electron Density at R=0: 0.002795
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.380508E-02 -0.422455729304
2 0.258910E-03 -0.422464303293
3 0.113591E-04 -0.422464395117
4 0.275344E-08 -0.422464395214
Energy components [Hartree] Total Energy :: -0.422464395214
Band Energy :: -0.192719106558
Kinetic Energy :: 0.472073321004
Potential Energy :: -0.894537716217
Virial (-V/T) :: 1.894912668049
Core Energy :: -0.479236384143
XC Energy :: -0.248378978451
Coulomb Energy :: 0.305150967381
Total Pseudopotential Energy :: -0.968885389601
Local Pseudopotential Energy :: -0.968885389601
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.175756844544
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.192719 -5.244154
Total Electron Density at R=0: 0.222579
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
288 288.000 1.000
Energy with the initial guess: -380.069076275
Number of CSR non-zero elements: 271360
Percentage CSR non-zero elements: 20.45
Starting Transport
Contact BW 3
Contact BW 3
Contact 0 Valence band edge -4.83002 Conduction band edge -4.81143
Contact 1 Valence band edge -4.83002 Conduction band edge -4.81143
Fermi Level / Number of Electrons
-4.84128 / 17.9835
[-4.84128,-4.82474] / 17.9972 FIND
[-4.82474,-4.82191] / 17.9995 FIND
[-4.82191,-4.82142] / 17.9999 FIND
[-4.82142,-4.82134] / 18 FIND
[-4.82134,-4.82133] / 18 FIND
[-4.82133,-4.82133] / 18 FIND
-4.82133 / 18 FERMI
Fermi Level / Number of Electrons
-4.84128 / 17.9835
[-4.84128,-4.82474] / 17.9972 FIND
[-4.82474,-4.82191] / 17.9995 FIND
[-4.82191,-4.82142] / 17.9999 FIND
[-4.82142,-4.82134] / 18 FIND
[-4.82134,-4.82133] / 18 FIND
[-4.82133,-4.82133] / 18 FIND
-4.82133 / 18 FERMI
TIME FOR SINGULARITIES 0.807328
Fermi level difference 1.33772e-07
TIME FOR PROPAGATING MODES 0.00137806
Size of Energyvectors 0 1
TIME FOR DISTRIBUTING MATRICES 0.024895
TIME FOR SumHamC 0.00599599
TIME FOR SIGMA CUTOUT 0.00440407
Time to generate Q: 4.525709e-02
Time for SVD: 8.773088e-03
Sequential time: 1.869917e-03
TIME FOR EIGENVALUE SOLVER 0.0708451
TIME FOR EIGENVALUE VELOCITY AND NORM 0.00214505
TIME FOR MATRIX MATRIX MULTIPLICATIONS FOR INVERSE OF G 0.00145698
TIME FOR INVERSION AND MATRIX MATRIX MULTIPLICATIONS FOR SIGMA 0.00328112
TIME FOR SYMMETRIZATION 0.000672102
TIME FOR MATRIX MATRIX MULTIPLICATIONS FOR INJECTION 0.000402927
TIME FOR SIGMA GETSIGMA 0.0815642
TIME FOR FALL-THROUGH GETSIGMA 0.081578
TIME FOR SIGMA DISTRIBUTE 0.00238895
TIME FOR SIGMA CUTOUT 0.00272393
Time to generate Q: 4.498315e-02
Time for SVD: 7.570028e-03
Sequential time: 1.636028e-03
TIME FOR EIGENVALUE SOLVER 0.0556769
TIME FOR EIGENVALUE VELOCITY AND NORM 0.000983
TIME FOR MATRIX MATRIX MULTIPLICATIONS FOR INVERSE OF G 0.000787973
TIME FOR INVERSION AND MATRIX MATRIX MULTIPLICATIONS FOR SIGMA 0.00319195
TIME FOR SYMMETRIZATION 1.19209e-06
TIME FOR MATRIX MATRIX MULTIPLICATIONS FOR INJECTION 0.000396967
TIME FOR SIGMA GETSIGMA 0.061682
TIME FOR FALL-THROUGH GETSIGMA 0.061697
TIME FOR SIGMA DISTRIBUTE 0.0023098
TIME FOR ADDING SIGMA 0.015702
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